----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:23:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.152369600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.865703060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.044774020000000 Atomic positions (fractional): *1 S 0.13391672205018 0.48622119363970 0.15687393024384 32.065 2 S 0.86608327794982 0.98622119363970 0.84312606975616 32.065 3 S 0.63391672205018 0.01377880636030 0.34312606975616 32.065 4 S 0.36608327794982 0.51377880636030 0.65687393024384 32.065 5 S 0.86608327794982 0.51377880636030 0.84312606975616 32.065 6 S 0.13391672205018 0.01377880636030 0.15687393024384 32.065 7 S 0.36608327794982 0.98622119363970 0.65687393024384 32.065 8 S 0.63391672205018 0.48622119363970 0.34312606975616 32.065 *9 S 0.63851842965998 0.75000000000000 0.05952752504048 32.065 10 S 0.36148157034002 0.25000000000000 0.94047247495952 32.065 11 S 0.13851842965998 0.75000000000000 0.44047247495952 32.065 12 S 0.86148157034002 0.25000000000000 0.55952752504048 32.065 *13 Te 0.03104648286942 0.25000000000000 0.74739745488253 127.600 14 Te 0.96895351713058 0.75000000000000 0.25260254511746 127.600 15 Te 0.53104648286942 0.25000000000000 0.75260254511747 127.600 16 Te 0.46895351713058 0.75000000000000 0.24739745488254 127.600 *17 Ba 0.75419416472390 0.25000000000000 0.08698547161978 137.327 18 Ba 0.24580583527610 0.75000000000000 0.91301452838022 137.327 19 Ba 0.25419416472390 0.25000000000000 0.41301452838022 137.327 20 Ba 0.74580583527610 0.75000000000000 0.58698547161978 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.152369600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.865703060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.044774020000000 Atomic positions (fractional): *1 S 0.13391672205018 0.48622119363970 0.15687393024384 32.065 > 1 2 S 0.86608327794982 0.98622119363970 0.84312606975616 32.065 > 2 3 S 0.63391672205018 0.01377880636030 0.34312606975616 32.065 > 3 4 S 0.36608327794982 0.51377880636030 0.65687393024384 32.065 > 4 5 S 0.86608327794982 0.51377880636030 0.84312606975616 32.065 > 5 6 S 0.13391672205018 0.01377880636030 0.15687393024384 32.065 > 6 7 S 0.36608327794982 0.98622119363970 0.65687393024384 32.065 > 7 8 S 0.63391672205018 0.48622119363970 0.34312606975616 32.065 > 8 *9 S 0.63851842965998 0.75000000000000 0.05952752504048 32.065 > 9 10 S 0.36148157034002 0.25000000000000 0.94047247495952 32.065 > 10 11 S 0.13851842965998 0.75000000000000 0.44047247495952 32.065 > 11 12 S 0.86148157034002 0.25000000000000 0.55952752504048 32.065 > 12 *13 Te 0.03104648286942 0.25000000000000 0.74739745488253 127.600 > 13 14 Te 0.96895351713058 0.75000000000000 0.25260254511746 127.600 > 14 15 Te 0.53104648286942 0.25000000000000 0.75260254511747 127.600 > 15 16 Te 0.46895351713058 0.75000000000000 0.24739745488254 127.600 > 16 *17 Ba 0.75419416472390 0.25000000000000 0.08698547161978 137.327 > 17 18 Ba 0.24580583527610 0.75000000000000 0.91301452838022 137.327 > 18 19 Ba 0.25419416472390 0.25000000000000 0.41301452838022 137.327 > 19 20 Ba 0.74580583527610 0.75000000000000 0.58698547161978 137.327 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.304739200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.731406120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.044774020000000 Atomic positions (fractional): *1 S 0.06695836102509 0.24311059681985 0.15687393024384 32.065 > 1 2 S 0.56695836102509 0.24311059681985 0.15687393024384 32.065 > 1 3 S 0.06695836102509 0.74311059681985 0.15687393024384 32.065 > 1 4 S 0.56695836102509 0.74311059681985 0.15687393024384 32.065 > 1 5 S 0.43304163897491 0.49311059681985 0.84312606975616 32.065 > 2 6 S 0.93304163897491 0.49311059681985 0.84312606975616 32.065 > 2 7 S 0.43304163897491 0.99311059681985 0.84312606975616 32.065 > 2 8 S 0.93304163897491 0.99311059681985 0.84312606975616 32.065 > 2 9 S 0.31695836102509 0.00688940318015 0.34312606975616 32.065 > 3 10 S 0.81695836102509 0.00688940318015 0.34312606975616 32.065 > 3 11 S 0.31695836102509 0.50688940318015 0.34312606975616 32.065 > 3 12 S 0.81695836102509 0.50688940318015 0.34312606975616 32.065 > 3 13 S 0.18304163897491 0.25688940318015 0.65687393024384 32.065 > 4 14 S 0.68304163897491 0.25688940318015 0.65687393024384 32.065 > 4 15 S 0.18304163897491 0.75688940318015 0.65687393024384 32.065 > 4 16 S 0.68304163897491 0.75688940318015 0.65687393024384 32.065 > 4 17 S 0.43304163897491 0.25688940318015 0.84312606975616 32.065 > 5 18 S 0.93304163897491 0.25688940318015 0.84312606975616 32.065 > 5 19 S 0.43304163897491 0.75688940318015 0.84312606975616 32.065 > 5 20 S 0.93304163897491 0.75688940318015 0.84312606975616 32.065 > 5 21 S 0.06695836102509 0.00688940318015 0.15687393024384 32.065 > 6 22 S 0.56695836102509 0.00688940318015 0.15687393024384 32.065 > 6 23 S 0.06695836102509 0.50688940318015 0.15687393024384 32.065 > 6 24 S 0.56695836102509 0.50688940318015 0.15687393024384 32.065 > 6 25 S 0.18304163897491 0.49311059681985 0.65687393024384 32.065 > 7 26 S 0.68304163897491 0.49311059681985 0.65687393024384 32.065 > 7 27 S 0.18304163897491 0.99311059681985 0.65687393024384 32.065 > 7 28 S 0.68304163897491 0.99311059681985 0.65687393024384 32.065 > 7 29 S 0.31695836102509 0.24311059681985 0.34312606975616 32.065 > 8 30 S 0.81695836102509 0.24311059681985 0.34312606975616 32.065 > 8 31 S 0.31695836102509 0.74311059681985 0.34312606975616 32.065 > 8 32 S 0.81695836102509 0.74311059681985 0.34312606975616 32.065 > 8 *33 S 0.31925921482999 0.37500000000000 0.05952752504048 32.065 > 9 34 S 0.81925921482999 0.37500000000000 0.05952752504048 32.065 > 9 35 S 0.31925921482999 0.87500000000000 0.05952752504048 32.065 > 9 36 S 0.81925921482999 0.87500000000000 0.05952752504048 32.065 > 9 37 S 0.18074078517001 0.12500000000000 0.94047247495952 32.065 > 10 38 S 0.68074078517001 0.12500000000000 0.94047247495952 32.065 > 10 39 S 0.18074078517001 0.62500000000000 0.94047247495952 32.065 > 10 40 S 0.68074078517001 0.62500000000000 0.94047247495952 32.065 > 10 41 S 0.06925921482999 0.37500000000000 0.44047247495952 32.065 > 11 42 S 0.56925921482999 0.37500000000000 0.44047247495952 32.065 > 11 43 S 0.06925921482999 0.87500000000000 0.44047247495952 32.065 > 11 44 S 0.56925921482999 0.87500000000000 0.44047247495952 32.065 > 11 45 S 0.43074078517001 0.12500000000000 0.55952752504048 32.065 > 12 46 S 0.93074078517001 0.12500000000000 0.55952752504048 32.065 > 12 47 S 0.43074078517001 0.62500000000000 0.55952752504048 32.065 > 12 48 S 0.93074078517001 0.62500000000000 0.55952752504048 32.065 > 12 *49 Te 0.01552324143471 0.12500000000000 0.74739745488253 127.600 > 13 50 Te 0.51552324143471 0.12500000000000 0.74739745488253 127.600 > 13 51 Te 0.01552324143471 0.62500000000000 0.74739745488253 127.600 > 13 52 Te 0.51552324143471 0.62500000000000 0.74739745488253 127.600 > 13 53 Te 0.48447675856529 0.37500000000000 0.25260254511746 127.600 > 14 54 Te 0.98447675856529 0.37500000000000 0.25260254511746 127.600 > 14 55 Te 0.48447675856529 0.87500000000000 0.25260254511746 127.600 > 14 56 Te 0.98447675856529 0.87500000000000 0.25260254511746 127.600 > 14 57 Te 0.26552324143471 0.12500000000000 0.75260254511747 127.600 > 15 58 Te 0.76552324143471 0.12500000000000 0.75260254511747 127.600 > 15 59 Te 0.26552324143471 0.62500000000000 0.75260254511747 127.600 > 15 60 Te 0.76552324143471 0.62500000000000 0.75260254511747 127.600 > 15 61 Te 0.23447675856529 0.37500000000000 0.24739745488254 127.600 > 16 62 Te 0.73447675856529 0.37500000000000 0.24739745488254 127.600 > 16 63 Te 0.23447675856529 0.87500000000000 0.24739745488254 127.600 > 16 64 Te 0.73447675856529 0.87500000000000 0.24739745488254 127.600 > 16 *65 Ba 0.37709708236195 0.12500000000000 0.08698547161978 137.327 > 17 66 Ba 0.87709708236195 0.12500000000000 0.08698547161978 137.327 > 17 67 Ba 0.37709708236195 0.62500000000000 0.08698547161978 137.327 > 17 68 Ba 0.87709708236195 0.62500000000000 0.08698547161978 137.327 > 17 69 Ba 0.12290291763805 0.37500000000000 0.91301452838022 137.327 > 18 70 Ba 0.62290291763805 0.37500000000000 0.91301452838022 137.327 > 18 71 Ba 0.12290291763805 0.87500000000000 0.91301452838022 137.327 > 18 72 Ba 0.62290291763805 0.87500000000000 0.91301452838022 137.327 > 18 73 Ba 0.12709708236195 0.12500000000000 0.41301452838022 137.327 > 19 74 Ba 0.62709708236195 0.12500000000000 0.41301452838022 137.327 > 19 75 Ba 0.12709708236195 0.62500000000000 0.41301452838022 137.327 > 19 76 Ba 0.62709708236195 0.62500000000000 0.41301452838022 137.327 > 19 77 Ba 0.37290291763805 0.37500000000000 0.58698547161978 137.327 > 20 78 Ba 0.87290291763805 0.37500000000000 0.58698547161978 137.327 > 20 79 Ba 0.37290291763805 0.87500000000000 0.58698547161978 137.327 > 20 80 Ba 0.87290291763805 0.87500000000000 0.58698547161978 137.327 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9364115 0.0000000 0.0000000 0.0000000 8.2460008 0.0000000 0.0000000 0.0000000 7.3488875 -------------------------- Born effective charges -------------------------- 1 S -2.4440145 0.0524529 -0.0988191 0.1582093 -2.4214131 -0.6960384 -0.1143239 -0.6224468 -1.4475118 2 S -2.4440145 -0.0524529 -0.0988191 -0.1582093 -2.4214131 0.6960384 -0.1143239 0.6224468 -1.4475118 3 S -2.4440145 -0.0524529 0.0988191 -0.1582093 -2.4214131 -0.6960384 0.1143239 -0.6224468 -1.4475118 4 S -2.4440145 0.0524529 0.0988191 0.1582093 -2.4214131 0.6960384 0.1143239 0.6224468 -1.4475118 5 S -2.4440145 0.0524529 -0.0988191 0.1582093 -2.4214131 -0.6960384 -0.1143239 -0.6224468 -1.4475118 6 S -2.4440145 -0.0524529 -0.0988191 -0.1582093 -2.4214131 0.6960384 -0.1143239 0.6224468 -1.4475118 7 S -2.4440145 -0.0524529 0.0988191 -0.1582093 -2.4214131 -0.6960384 0.1143239 -0.6224468 -1.4475118 8 S -2.4440145 0.0524529 0.0988191 0.1582093 -2.4214131 0.6960384 0.1143239 0.6224468 -1.4475118 9 S -2.5698223 0.0000000 0.0109713 0.0000000 -0.8713234 0.0000000 -0.0082456 0.0000000 -2.6894942 10 S -2.5698223 0.0000000 0.0109713 0.0000000 -0.8713234 0.0000000 -0.0082456 0.0000000 -2.6894942 11 S -2.5698223 0.0000000 -0.0109713 0.0000000 -0.8713234 0.0000000 0.0082456 0.0000000 -2.6894942 12 S -2.5698223 0.0000000 -0.0109713 0.0000000 -0.8713234 0.0000000 0.0082456 0.0000000 -2.6894942 13 Te 4.6915022 0.0000000 0.1743041 0.0000000 2.5658995 0.0000000 0.0529556 0.0000000 2.5748393 14 Te 4.6915022 0.0000000 0.1743041 0.0000000 2.5658995 0.0000000 0.0529556 0.0000000 2.5748393 15 Te 4.6915022 0.0000000 -0.1743041 0.0000000 2.5658995 0.0000000 -0.0529556 0.0000000 2.5748393 16 Te 4.6915022 0.0000000 -0.1743041 0.0000000 2.5658995 0.0000000 -0.0529556 0.0000000 2.5748393 17 Ba 2.7663490 0.0000000 0.2465413 0.0000000 3.1482500 0.0000000 0.4218241 0.0000000 3.0096784 18 Ba 2.7663490 0.0000000 0.2465413 0.0000000 3.1482500 0.0000000 0.4218241 0.0000000 3.0096784 19 Ba 2.7663490 0.0000000 -0.2465413 0.0000000 3.1482500 0.0000000 -0.4218241 0.0000000 3.0096784 20 Ba 2.7663490 0.0000000 -0.2465413 0.0000000 3.1482500 0.0000000 -0.4218241 0.0000000 3.0096784 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 978 Number of blocks in projector: 978 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (978, 954), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (164, 162), data: True |-- (164, 162), data: True |-- (236, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.738 Solver_block: 200 / 320 - Time: 0.739 Solver_block: 300 / 320 - Time: 0.746 Solver_block: 320 / 320 - Time: 0.209 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.452 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 978 Number of blocks in projector: 978 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (978, 954), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (164, 162), data: True |-- (164, 162), data: True |-- (236, 228), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:23:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:23:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.152369600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.865703060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.044774020000000 Atomic positions (fractional): 1 S 0.13391672205018 0.48622119363970 0.15687393024384 32.065 2 S 0.86608327794982 0.98622119363970 0.84312606975616 32.065 3 S 0.63391672205018 0.01377880636030 0.34312606975616 32.065 4 S 0.36608327794982 0.51377880636030 0.65687393024384 32.065 5 S 0.86608327794982 0.51377880636030 0.84312606975616 32.065 6 S 0.13391672205018 0.01377880636030 0.15687393024384 32.065 7 S 0.36608327794982 0.98622119363970 0.65687393024384 32.065 8 S 0.63391672205018 0.48622119363970 0.34312606975616 32.065 9 S 0.63851842965998 0.75000000000000 0.05952752504048 32.065 10 S 0.36148157034002 0.25000000000000 0.94047247495952 32.065 11 S 0.13851842965998 0.75000000000000 0.44047247495952 32.065 12 S 0.86148157034002 0.25000000000000 0.55952752504048 32.065 13 Te 0.03104648286942 0.25000000000000 0.74739745488253 127.600 14 Te 0.96895351713058 0.75000000000000 0.25260254511746 127.600 15 Te 0.53104648286942 0.25000000000000 0.75260254511747 127.600 16 Te 0.46895351713058 0.75000000000000 0.24739745488254 127.600 17 Ba 0.75419416472390 0.25000000000000 0.08698547161978 137.327 18 Ba 0.24580583527610 0.75000000000000 0.91301452838022 137.327 19 Ba 0.25419416472390 0.25000000000000 0.41301452838022 137.327 20 Ba 0.74580583527610 0.75000000000000 0.58698547161978 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.304739200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.731406120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.044774020000000 Atomic positions (fractional): 1 S 0.06695836102509 0.24311059681985 0.15687393024384 32.065 > 1 2 S 0.56695836102509 0.24311059681985 0.15687393024384 32.065 > 1 3 S 0.06695836102509 0.74311059681985 0.15687393024384 32.065 > 1 4 S 0.56695836102509 0.74311059681985 0.15687393024384 32.065 > 1 5 S 0.43304163897491 0.49311059681985 0.84312606975616 32.065 > 5 6 S 0.93304163897491 0.49311059681985 0.84312606975616 32.065 > 5 7 S 0.43304163897491 0.99311059681985 0.84312606975616 32.065 > 5 8 S 0.93304163897491 0.99311059681985 0.84312606975616 32.065 > 5 9 S 0.31695836102509 0.00688940318015 0.34312606975616 32.065 > 9 10 S 0.81695836102509 0.00688940318015 0.34312606975616 32.065 > 9 11 S 0.31695836102509 0.50688940318015 0.34312606975616 32.065 > 9 12 S 0.81695836102509 0.50688940318015 0.34312606975616 32.065 > 9 13 S 0.18304163897491 0.25688940318015 0.65687393024384 32.065 > 13 14 S 0.68304163897491 0.25688940318015 0.65687393024384 32.065 > 13 15 S 0.18304163897491 0.75688940318015 0.65687393024384 32.065 > 13 16 S 0.68304163897491 0.75688940318015 0.65687393024384 32.065 > 13 17 S 0.43304163897491 0.25688940318015 0.84312606975616 32.065 > 17 18 S 0.93304163897491 0.25688940318015 0.84312606975616 32.065 > 17 19 S 0.43304163897491 0.75688940318015 0.84312606975616 32.065 > 17 20 S 0.93304163897491 0.75688940318015 0.84312606975616 32.065 > 17 21 S 0.06695836102509 0.00688940318015 0.15687393024384 32.065 > 21 22 S 0.56695836102509 0.00688940318015 0.15687393024384 32.065 > 21 23 S 0.06695836102509 0.50688940318015 0.15687393024384 32.065 > 21 24 S 0.56695836102509 0.50688940318015 0.15687393024384 32.065 > 21 25 S 0.18304163897491 0.49311059681985 0.65687393024384 32.065 > 25 26 S 0.68304163897491 0.49311059681985 0.65687393024384 32.065 > 25 27 S 0.18304163897491 0.99311059681985 0.65687393024384 32.065 > 25 28 S 0.68304163897491 0.99311059681985 0.65687393024384 32.065 > 25 29 S 0.31695836102509 0.24311059681985 0.34312606975616 32.065 > 29 30 S 0.81695836102509 0.24311059681985 0.34312606975616 32.065 > 29 31 S 0.31695836102509 0.74311059681985 0.34312606975616 32.065 > 29 32 S 0.81695836102509 0.74311059681985 0.34312606975616 32.065 > 29 33 S 0.31925921482999 0.37500000000000 0.05952752504048 32.065 > 33 34 S 0.81925921482999 0.37500000000000 0.05952752504048 32.065 > 33 35 S 0.31925921482999 0.87500000000000 0.05952752504048 32.065 > 33 36 S 0.81925921482999 0.87500000000000 0.05952752504048 32.065 > 33 37 S 0.18074078517001 0.12500000000000 0.94047247495952 32.065 > 37 38 S 0.68074078517001 0.12500000000000 0.94047247495952 32.065 > 37 39 S 0.18074078517001 0.62500000000000 0.94047247495952 32.065 > 37 40 S 0.68074078517001 0.62500000000000 0.94047247495952 32.065 > 37 41 S 0.06925921482999 0.37500000000000 0.44047247495952 32.065 > 41 42 S 0.56925921482999 0.37500000000000 0.44047247495952 32.065 > 41 43 S 0.06925921482999 0.87500000000000 0.44047247495952 32.065 > 41 44 S 0.56925921482999 0.87500000000000 0.44047247495952 32.065 > 41 45 S 0.43074078517001 0.12500000000000 0.55952752504048 32.065 > 45 46 S 0.93074078517001 0.12500000000000 0.55952752504048 32.065 > 45 47 S 0.43074078517001 0.62500000000000 0.55952752504048 32.065 > 45 48 S 0.93074078517001 0.62500000000000 0.55952752504048 32.065 > 45 49 Te 0.01552324143471 0.12500000000000 0.74739745488253 127.600 > 49 50 Te 0.51552324143471 0.12500000000000 0.74739745488253 127.600 > 49 51 Te 0.01552324143471 0.62500000000000 0.74739745488253 127.600 > 49 52 Te 0.51552324143471 0.62500000000000 0.74739745488253 127.600 > 49 53 Te 0.48447675856529 0.37500000000000 0.25260254511746 127.600 > 53 54 Te 0.98447675856529 0.37500000000000 0.25260254511746 127.600 > 53 55 Te 0.48447675856529 0.87500000000000 0.25260254511746 127.600 > 53 56 Te 0.98447675856529 0.87500000000000 0.25260254511746 127.600 > 53 57 Te 0.26552324143471 0.12500000000000 0.75260254511747 127.600 > 57 58 Te 0.76552324143471 0.12500000000000 0.75260254511747 127.600 > 57 59 Te 0.26552324143471 0.62500000000000 0.75260254511747 127.600 > 57 60 Te 0.76552324143471 0.62500000000000 0.75260254511747 127.600 > 57 61 Te 0.23447675856529 0.37500000000000 0.24739745488254 127.600 > 61 62 Te 0.73447675856529 0.37500000000000 0.24739745488254 127.600 > 61 63 Te 0.23447675856529 0.87500000000000 0.24739745488254 127.600 > 61 64 Te 0.73447675856529 0.87500000000000 0.24739745488254 127.600 > 61 65 Ba 0.37709708236195 0.12500000000000 0.08698547161978 137.327 > 65 66 Ba 0.87709708236195 0.12500000000000 0.08698547161978 137.327 > 65 67 Ba 0.37709708236195 0.62500000000000 0.08698547161978 137.327 > 65 68 Ba 0.87709708236195 0.62500000000000 0.08698547161978 137.327 > 65 69 Ba 0.12290291763805 0.37500000000000 0.91301452838022 137.327 > 69 70 Ba 0.62290291763805 0.37500000000000 0.91301452838022 137.327 > 69 71 Ba 0.12290291763805 0.87500000000000 0.91301452838022 137.327 > 69 72 Ba 0.62290291763805 0.87500000000000 0.91301452838022 137.327 > 69 73 Ba 0.12709708236195 0.12500000000000 0.41301452838022 137.327 > 73 74 Ba 0.62709708236195 0.12500000000000 0.41301452838022 137.327 > 73 75 Ba 0.12709708236195 0.62500000000000 0.41301452838022 137.327 > 73 76 Ba 0.62709708236195 0.62500000000000 0.41301452838022 137.327 > 73 77 Ba 0.37290291763805 0.37500000000000 0.58698547161978 137.327 > 77 78 Ba 0.87290291763805 0.37500000000000 0.58698547161978 137.327 > 77 79 Ba 0.37290291763805 0.87500000000000 0.58698547161978 137.327 > 77 80 Ba 0.87290291763805 0.87500000000000 0.58698547161978 137.327 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9364115 0.0000000 0.0000000 0.0000000 8.2460008 0.0000000 0.0000000 0.0000000 7.3488875 -------------------------- Born effective charges -------------------------- 1 S -2.4440145 0.0524529 -0.0988191 0.1582093 -2.4214131 -0.6960384 -0.1143239 -0.6224468 -1.4475118 2 S -2.4440145 -0.0524529 -0.0988191 -0.1582093 -2.4214131 0.6960384 -0.1143239 0.6224468 -1.4475118 3 S -2.4440145 -0.0524529 0.0988191 -0.1582093 -2.4214131 -0.6960384 0.1143239 -0.6224468 -1.4475118 4 S -2.4440145 0.0524529 0.0988191 0.1582093 -2.4214131 0.6960384 0.1143239 0.6224468 -1.4475118 5 S -2.4440145 0.0524529 -0.0988191 0.1582093 -2.4214131 -0.6960384 -0.1143239 -0.6224468 -1.4475118 6 S -2.4440145 -0.0524529 -0.0988191 -0.1582093 -2.4214131 0.6960384 -0.1143239 0.6224468 -1.4475118 7 S -2.4440145 -0.0524529 0.0988191 -0.1582093 -2.4214131 -0.6960384 0.1143239 -0.6224468 -1.4475118 8 S -2.4440145 0.0524529 0.0988191 0.1582093 -2.4214131 0.6960384 0.1143239 0.6224468 -1.4475118 9 S -2.5698223 0.0000000 0.0109713 0.0000000 -0.8713234 0.0000000 -0.0082456 0.0000000 -2.6894942 10 S -2.5698223 0.0000000 0.0109713 0.0000000 -0.8713234 0.0000000 -0.0082456 0.0000000 -2.6894942 11 S -2.5698223 0.0000000 -0.0109713 0.0000000 -0.8713234 0.0000000 0.0082456 0.0000000 -2.6894942 12 S -2.5698223 0.0000000 -0.0109713 0.0000000 -0.8713234 0.0000000 0.0082456 0.0000000 -2.6894942 13 Te 4.6915022 0.0000000 0.1743041 0.0000000 2.5658995 0.0000000 0.0529556 0.0000000 2.5748393 14 Te 4.6915022 0.0000000 0.1743041 0.0000000 2.5658995 0.0000000 0.0529556 0.0000000 2.5748393 15 Te 4.6915022 0.0000000 -0.1743041 0.0000000 2.5658995 0.0000000 -0.0529556 0.0000000 2.5748393 16 Te 4.6915022 0.0000000 -0.1743041 0.0000000 2.5658995 0.0000000 -0.0529556 0.0000000 2.5748393 17 Ba 2.7663490 0.0000000 0.2465413 0.0000000 3.1482500 0.0000000 0.4218241 0.0000000 3.0096784 18 Ba 2.7663490 0.0000000 0.2465413 0.0000000 3.1482500 0.0000000 0.4218241 0.0000000 3.0096784 19 Ba 2.7663490 0.0000000 -0.2465413 0.0000000 3.1482500 0.0000000 -0.4218241 0.0000000 3.0096784 20 Ba 2.7663490 0.0000000 -0.2465413 0.0000000 3.1482500 0.0000000 -0.4218241 0.0000000 3.0096784 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000006 (yxy) -0.00000006 (yxy) -0.00000006 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (xz) -0.00000002 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:23:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:23:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.152369600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.865703060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.044774020000000 Atomic positions (fractional): 1 S 0.13391672205018 0.48622119363970 0.15687393024384 32.065 2 S 0.86608327794982 0.98622119363970 0.84312606975616 32.065 3 S 0.63391672205018 0.01377880636030 0.34312606975616 32.065 4 S 0.36608327794982 0.51377880636030 0.65687393024384 32.065 5 S 0.86608327794982 0.51377880636030 0.84312606975616 32.065 6 S 0.13391672205018 0.01377880636030 0.15687393024384 32.065 7 S 0.36608327794982 0.98622119363970 0.65687393024384 32.065 8 S 0.63391672205018 0.48622119363970 0.34312606975616 32.065 9 S 0.63851842965998 0.75000000000000 0.05952752504048 32.065 10 S 0.36148157034002 0.25000000000000 0.94047247495952 32.065 11 S 0.13851842965998 0.75000000000000 0.44047247495952 32.065 12 S 0.86148157034002 0.25000000000000 0.55952752504048 32.065 13 Te 0.03104648286942 0.25000000000000 0.74739745488253 127.600 14 Te 0.96895351713058 0.75000000000000 0.25260254511746 127.600 15 Te 0.53104648286942 0.25000000000000 0.75260254511747 127.600 16 Te 0.46895351713058 0.75000000000000 0.24739745488254 127.600 17 Ba 0.75419416472390 0.25000000000000 0.08698547161978 137.327 18 Ba 0.24580583527610 0.75000000000000 0.91301452838022 137.327 19 Ba 0.25419416472390 0.25000000000000 0.41301452838022 137.327 20 Ba 0.74580583527610 0.75000000000000 0.58698547161978 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.304739200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.731406120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.044774020000000 Atomic positions (fractional): 1 S 0.06695836102509 0.24311059681985 0.15687393024384 32.065 > 1 2 S 0.56695836102509 0.24311059681985 0.15687393024384 32.065 > 1 3 S 0.06695836102509 0.74311059681985 0.15687393024384 32.065 > 1 4 S 0.56695836102509 0.74311059681985 0.15687393024384 32.065 > 1 5 S 0.43304163897491 0.49311059681985 0.84312606975616 32.065 > 5 6 S 0.93304163897491 0.49311059681985 0.84312606975616 32.065 > 5 7 S 0.43304163897491 0.99311059681985 0.84312606975616 32.065 > 5 8 S 0.93304163897491 0.99311059681985 0.84312606975616 32.065 > 5 9 S 0.31695836102509 0.00688940318015 0.34312606975616 32.065 > 9 10 S 0.81695836102509 0.00688940318015 0.34312606975616 32.065 > 9 11 S 0.31695836102509 0.50688940318015 0.34312606975616 32.065 > 9 12 S 0.81695836102509 0.50688940318015 0.34312606975616 32.065 > 9 13 S 0.18304163897491 0.25688940318015 0.65687393024384 32.065 > 13 14 S 0.68304163897491 0.25688940318015 0.65687393024384 32.065 > 13 15 S 0.18304163897491 0.75688940318015 0.65687393024384 32.065 > 13 16 S 0.68304163897491 0.75688940318015 0.65687393024384 32.065 > 13 17 S 0.43304163897491 0.25688940318015 0.84312606975616 32.065 > 17 18 S 0.93304163897491 0.25688940318015 0.84312606975616 32.065 > 17 19 S 0.43304163897491 0.75688940318015 0.84312606975616 32.065 > 17 20 S 0.93304163897491 0.75688940318015 0.84312606975616 32.065 > 17 21 S 0.06695836102509 0.00688940318015 0.15687393024384 32.065 > 21 22 S 0.56695836102509 0.00688940318015 0.15687393024384 32.065 > 21 23 S 0.06695836102509 0.50688940318015 0.15687393024384 32.065 > 21 24 S 0.56695836102509 0.50688940318015 0.15687393024384 32.065 > 21 25 S 0.18304163897491 0.49311059681985 0.65687393024384 32.065 > 25 26 S 0.68304163897491 0.49311059681985 0.65687393024384 32.065 > 25 27 S 0.18304163897491 0.99311059681985 0.65687393024384 32.065 > 25 28 S 0.68304163897491 0.99311059681985 0.65687393024384 32.065 > 25 29 S 0.31695836102509 0.24311059681985 0.34312606975616 32.065 > 29 30 S 0.81695836102509 0.24311059681985 0.34312606975616 32.065 > 29 31 S 0.31695836102509 0.74311059681985 0.34312606975616 32.065 > 29 32 S 0.81695836102509 0.74311059681985 0.34312606975616 32.065 > 29 33 S 0.31925921482999 0.37500000000000 0.05952752504048 32.065 > 33 34 S 0.81925921482999 0.37500000000000 0.05952752504048 32.065 > 33 35 S 0.31925921482999 0.87500000000000 0.05952752504048 32.065 > 33 36 S 0.81925921482999 0.87500000000000 0.05952752504048 32.065 > 33 37 S 0.18074078517001 0.12500000000000 0.94047247495952 32.065 > 37 38 S 0.68074078517001 0.12500000000000 0.94047247495952 32.065 > 37 39 S 0.18074078517001 0.62500000000000 0.94047247495952 32.065 > 37 40 S 0.68074078517001 0.62500000000000 0.94047247495952 32.065 > 37 41 S 0.06925921482999 0.37500000000000 0.44047247495952 32.065 > 41 42 S 0.56925921482999 0.37500000000000 0.44047247495952 32.065 > 41 43 S 0.06925921482999 0.87500000000000 0.44047247495952 32.065 > 41 44 S 0.56925921482999 0.87500000000000 0.44047247495952 32.065 > 41 45 S 0.43074078517001 0.12500000000000 0.55952752504048 32.065 > 45 46 S 0.93074078517001 0.12500000000000 0.55952752504048 32.065 > 45 47 S 0.43074078517001 0.62500000000000 0.55952752504048 32.065 > 45 48 S 0.93074078517001 0.62500000000000 0.55952752504048 32.065 > 45 49 Te 0.01552324143471 0.12500000000000 0.74739745488253 127.600 > 49 50 Te 0.51552324143471 0.12500000000000 0.74739745488253 127.600 > 49 51 Te 0.01552324143471 0.62500000000000 0.74739745488253 127.600 > 49 52 Te 0.51552324143471 0.62500000000000 0.74739745488253 127.600 > 49 53 Te 0.48447675856529 0.37500000000000 0.25260254511746 127.600 > 53 54 Te 0.98447675856529 0.37500000000000 0.25260254511746 127.600 > 53 55 Te 0.48447675856529 0.87500000000000 0.25260254511746 127.600 > 53 56 Te 0.98447675856529 0.87500000000000 0.25260254511746 127.600 > 53 57 Te 0.26552324143471 0.12500000000000 0.75260254511747 127.600 > 57 58 Te 0.76552324143471 0.12500000000000 0.75260254511747 127.600 > 57 59 Te 0.26552324143471 0.62500000000000 0.75260254511747 127.600 > 57 60 Te 0.76552324143471 0.62500000000000 0.75260254511747 127.600 > 57 61 Te 0.23447675856529 0.37500000000000 0.24739745488254 127.600 > 61 62 Te 0.73447675856529 0.37500000000000 0.24739745488254 127.600 > 61 63 Te 0.23447675856529 0.87500000000000 0.24739745488254 127.600 > 61 64 Te 0.73447675856529 0.87500000000000 0.24739745488254 127.600 > 61 65 Ba 0.37709708236195 0.12500000000000 0.08698547161978 137.327 > 65 66 Ba 0.87709708236195 0.12500000000000 0.08698547161978 137.327 > 65 67 Ba 0.37709708236195 0.62500000000000 0.08698547161978 137.327 > 65 68 Ba 0.87709708236195 0.62500000000000 0.08698547161978 137.327 > 65 69 Ba 0.12290291763805 0.37500000000000 0.91301452838022 137.327 > 69 70 Ba 0.62290291763805 0.37500000000000 0.91301452838022 137.327 > 69 71 Ba 0.12290291763805 0.87500000000000 0.91301452838022 137.327 > 69 72 Ba 0.62290291763805 0.87500000000000 0.91301452838022 137.327 > 69 73 Ba 0.12709708236195 0.12500000000000 0.41301452838022 137.327 > 73 74 Ba 0.62709708236195 0.12500000000000 0.41301452838022 137.327 > 73 75 Ba 0.12709708236195 0.62500000000000 0.41301452838022 137.327 > 73 76 Ba 0.62709708236195 0.62500000000000 0.41301452838022 137.327 > 73 77 Ba 0.37290291763805 0.37500000000000 0.58698547161978 137.327 > 77 78 Ba 0.87290291763805 0.37500000000000 0.58698547161978 137.327 > 77 79 Ba 0.37290291763805 0.87500000000000 0.58698547161978 137.327 > 77 80 Ba 0.87290291763805 0.87500000000000 0.58698547161978 137.327 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.9364115 0.0000000 0.0000000 0.0000000 8.2460008 0.0000000 0.0000000 0.0000000 7.3488875 -------------------------- Born effective charges -------------------------- 1 S -2.4440145 0.0524529 -0.0988191 0.1582093 -2.4214131 -0.6960384 -0.1143239 -0.6224468 -1.4475118 2 S -2.4440145 -0.0524529 -0.0988191 -0.1582093 -2.4214131 0.6960384 -0.1143239 0.6224468 -1.4475118 3 S -2.4440145 -0.0524529 0.0988191 -0.1582093 -2.4214131 -0.6960384 0.1143239 -0.6224468 -1.4475118 4 S -2.4440145 0.0524529 0.0988191 0.1582093 -2.4214131 0.6960384 0.1143239 0.6224468 -1.4475118 5 S -2.4440145 0.0524529 -0.0988191 0.1582093 -2.4214131 -0.6960384 -0.1143239 -0.6224468 -1.4475118 6 S -2.4440145 -0.0524529 -0.0988191 -0.1582093 -2.4214131 0.6960384 -0.1143239 0.6224468 -1.4475118 7 S -2.4440145 -0.0524529 0.0988191 -0.1582093 -2.4214131 -0.6960384 0.1143239 -0.6224468 -1.4475118 8 S -2.4440145 0.0524529 0.0988191 0.1582093 -2.4214131 0.6960384 0.1143239 0.6224468 -1.4475118 9 S -2.5698223 0.0000000 0.0109713 0.0000000 -0.8713234 0.0000000 -0.0082456 0.0000000 -2.6894942 10 S -2.5698223 0.0000000 0.0109713 0.0000000 -0.8713234 0.0000000 -0.0082456 0.0000000 -2.6894942 11 S -2.5698223 0.0000000 -0.0109713 0.0000000 -0.8713234 0.0000000 0.0082456 0.0000000 -2.6894942 12 S -2.5698223 0.0000000 -0.0109713 0.0000000 -0.8713234 0.0000000 0.0082456 0.0000000 -2.6894942 13 Te 4.6915022 0.0000000 0.1743041 0.0000000 2.5658995 0.0000000 0.0529556 0.0000000 2.5748393 14 Te 4.6915022 0.0000000 0.1743041 0.0000000 2.5658995 0.0000000 0.0529556 0.0000000 2.5748393 15 Te 4.6915022 0.0000000 -0.1743041 0.0000000 2.5658995 0.0000000 -0.0529556 0.0000000 2.5748393 16 Te 4.6915022 0.0000000 -0.1743041 0.0000000 2.5658995 0.0000000 -0.0529556 0.0000000 2.5748393 17 Ba 2.7663490 0.0000000 0.2465413 0.0000000 3.1482500 0.0000000 0.4218241 0.0000000 3.0096784 18 Ba 2.7663490 0.0000000 0.2465413 0.0000000 3.1482500 0.0000000 0.4218241 0.0000000 3.0096784 19 Ba 2.7663490 0.0000000 -0.2465413 0.0000000 3.1482500 0.0000000 -0.4218241 0.0000000 3.0096784 20 Ba 2.7663490 0.0000000 -0.2465413 0.0000000 3.1482500 0.0000000 -0.4218241 0.0000000 3.0096784 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (yxy) -0.00000006 (yxy) -0.00000006 (yyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 5 ] 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: 0.51, Number of G-points: 299, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.293 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 3.972 ( 0.000 0.000 0.000) 0.000 4.074 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 4.662 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.192 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.329 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 5.539 ( 0.000 0.000 0.000) 0.000 6.338 ( 0.000 0.000 0.000) 0.000 6.409 ( 0.000 0.000 0.000) 0.000 8.768 ( 0.000 0.000 0.000) 0.000 8.892 ( 0.000 0.000 0.000) 0.000 9.145 ( 0.000 0.000 0.000) 0.000 9.419 ( 0.000 0.000 0.000) 0.000 9.420 ( 0.000 0.000 0.000) 0.000 9.425 ( 0.000 0.000 0.000) 0.000 9.544 ( 0.000 0.000 0.000) 0.000 10.148 ( 0.000 0.000 0.000) 0.000 10.274 ( 0.000 0.000 0.000) 0.000 10.329 ( 0.000 0.000 0.000) 0.000 10.432 ( 0.000 0.000 0.000) 0.000 10.456 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( 13.991 0.000 0.000) 13.991 0.476 ( 22.634 0.000 0.000) 22.634 0.646 ( 31.981 0.000 0.000) 31.981 1.190 ( -4.534 0.000 0.000) 4.534 1.234 ( -5.905 0.000 0.000) 5.905 1.379 ( 4.273 0.000 0.000) 4.273 1.482 ( 3.188 0.000 0.000) 3.188 1.547 ( -2.491 0.000 0.000) 2.491 1.765 ( -0.409 0.000 0.000) 0.409 1.766 ( -6.787 0.000 0.000) 6.787 1.876 ( -0.523 0.000 0.000) 0.523 1.966 ( 2.351 0.000 0.000) 2.351 1.976 ( 4.268 0.000 0.000) 4.268 2.110 ( -2.424 0.000 0.000) 2.424 2.146 ( 0.895 0.000 0.000) 0.895 2.184 ( -9.518 0.000 0.000) 9.518 2.244 ( 3.906 0.000 0.000) 3.906 2.250 ( -3.166 0.000 0.000) 3.166 2.340 ( 1.957 0.000 0.000) 1.957 2.447 ( -0.332 0.000 0.000) 0.332 2.526 ( -2.738 0.000 0.000) 2.738 2.549 ( 4.029 0.000 0.000) 4.029 2.665 ( 5.363 0.000 0.000) 5.363 2.730 ( 0.748 0.000 0.000) 0.748 2.809 ( -5.371 0.000 0.000) 5.371 3.091 ( -2.655 0.000 0.000) 2.655 3.190 ( 4.982 0.000 0.000) 4.982 3.314 ( 6.594 0.000 0.000) 6.594 3.834 ( -10.734 0.000 0.000) 10.734 3.845 ( 4.244 0.000 0.000) 4.244 3.873 ( -3.089 0.000 0.000) 3.089 3.907 ( -7.256 0.000 0.000) 7.256 3.941 ( -0.839 0.000 0.000) 0.839 4.141 ( 6.465 0.000 0.000) 6.465 4.333 ( 4.946 0.000 0.000) 4.946 4.630 ( -2.391 0.000 0.000) 2.391 4.635 ( 1.901 0.000 0.000) 1.901 4.665 ( 0.391 0.000 0.000) 0.391 5.010 ( -1.573 0.000 0.000) 1.573 5.099 ( 1.976 0.000 0.000) 1.976 5.256 ( 2.259 0.000 0.000) 2.259 5.284 ( -4.779 0.000 0.000) 4.779 5.383 ( 11.130 0.000 0.000) 11.130 5.449 ( 1.193 0.000 0.000) 1.193 5.555 ( 2.336 0.000 0.000) 2.336 6.361 ( 1.542 0.000 0.000) 1.542 6.420 ( 1.670 0.000 0.000) 1.670 7.266 ( -5.079 0.000 0.000) 5.079 8.793 ( 2.538 0.000 0.000) 2.538 8.919 ( 2.658 0.000 0.000) 2.658 9.182 ( 3.472 0.000 0.000) 3.472 9.361 ( -4.347 0.000 0.000) 4.347 9.414 ( -1.905 0.000 0.000) 1.905 9.450 ( 1.275 0.000 0.000) 1.275 9.526 ( -1.805 0.000 0.000) 1.805 10.107 ( -4.164 0.000 0.000) 4.164 10.327 ( -0.123 0.000 0.000) 0.123 10.400 ( -2.008 0.000 0.000) 2.008 10.483 ( 1.490 0.000 0.000) 1.490 10.567 ( -1.033 0.000 0.000) 1.033 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 15.718 0.000 0.000) 15.718 0.873 ( 16.018 0.000 0.000) 16.018 1.121 ( -5.300 0.000 0.000) 5.300 1.122 ( -1.747 0.000 0.000) 1.747 1.229 ( 21.361 0.000 0.000) 21.361 1.456 ( -2.265 0.000 0.000) 2.265 1.460 ( 3.931 0.000 0.000) 3.931 1.504 ( -2.169 0.000 0.000) 2.169 1.606 ( -6.589 0.000 0.000) 6.589 1.734 ( -2.951 0.000 0.000) 2.951 1.874 ( 0.663 0.000 0.000) 0.663 1.915 ( -6.848 0.000 0.000) 6.848 1.967 ( -5.539 0.000 0.000) 5.539 2.041 ( -4.424 0.000 0.000) 4.424 2.122 ( 3.973 0.000 0.000) 3.973 2.216 ( 3.586 0.000 0.000) 3.586 2.227 ( 0.239 0.000 0.000) 0.239 2.382 ( 11.166 0.000 0.000) 11.166 2.448 ( 7.213 0.000 0.000) 7.213 2.451 ( -4.607 0.000 0.000) 4.607 2.457 ( 0.719 0.000 0.000) 0.719 2.629 ( 4.815 0.000 0.000) 4.815 2.682 ( -4.078 0.000 0.000) 4.078 2.727 ( 0.611 0.000 0.000) 0.611 2.779 ( 4.065 0.000 0.000) 4.065 3.013 ( -5.060 0.000 0.000) 5.060 3.335 ( 8.860 0.000 0.000) 8.860 3.464 ( 7.894 0.000 0.000) 7.894 3.545 ( -17.570 0.000 0.000) 17.570 3.685 ( -14.745 0.000 0.000) 14.745 3.796 ( -4.665 0.000 0.000) 4.665 3.887 ( -4.565 0.000 0.000) 4.565 3.975 ( 8.539 0.000 0.000) 8.539 4.322 ( 11.394 0.000 0.000) 11.394 4.469 ( 8.150 0.000 0.000) 8.150 4.544 ( -6.386 0.000 0.000) 6.386 4.679 ( 0.867 0.000 0.000) 0.867 4.684 ( 2.813 0.000 0.000) 2.813 4.957 ( -3.811 0.000 0.000) 3.811 5.101 ( -7.270 0.000 0.000) 7.270 5.185 ( 0.313 0.000 0.000) 0.313 5.278 ( 0.428 0.000 0.000) 0.428 5.486 ( 2.226 0.000 0.000) 2.226 5.533 ( 1.970 0.000 0.000) 1.970 5.750 ( 16.405 0.000 0.000) 16.405 6.353 ( -2.494 0.000 0.000) 2.494 6.513 ( 7.442 0.000 0.000) 7.442 7.122 ( -9.050 0.000 0.000) 9.050 8.867 ( 4.783 0.000 0.000) 4.783 8.996 ( 4.895 0.000 0.000) 4.895 9.252 ( -6.346 0.000 0.000) 6.346 9.266 ( 4.322 0.000 0.000) 4.322 9.347 ( -4.671 0.000 0.000) 4.671 9.476 ( -3.046 0.000 0.000) 3.046 9.504 ( 4.523 0.000 0.000) 4.523 9.986 ( -7.649 0.000 0.000) 7.649 10.327 ( 0.181 0.000 0.000) 0.181 10.366 ( -1.303 0.000 0.000) 1.303 10.506 ( 0.732 0.000 0.000) 0.732 10.542 ( -1.268 0.000 0.000) 1.268 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 12.076 0.000 0.000) 12.076 1.018 ( -5.461 0.000 0.000) 5.461 1.078 ( 5.738 0.000 0.000) 5.738 1.153 ( 6.121 0.000 0.000) 6.121 1.207 ( -8.091 0.000 0.000) 8.091 1.358 ( -11.499 0.000 0.000) 11.499 1.543 ( 4.503 0.000 0.000) 4.503 1.612 ( 7.257 0.000 0.000) 7.257 1.643 ( -5.455 0.000 0.000) 5.455 1.727 ( 11.760 0.000 0.000) 11.760 1.817 ( -6.860 0.000 0.000) 6.860 1.864 ( 2.004 0.000 0.000) 2.004 1.884 ( -1.069 0.000 0.000) 1.069 1.943 ( -5.001 0.000 0.000) 5.001 2.230 ( 5.965 0.000 0.000) 5.965 2.233 ( 0.277 0.000 0.000) 0.277 2.244 ( -0.389 0.000 0.000) 0.389 2.348 ( -5.641 0.000 0.000) 5.641 2.467 ( 0.311 0.000 0.000) 0.311 2.482 ( -1.414 0.000 0.000) 1.414 2.582 ( 7.020 0.000 0.000) 7.020 2.692 ( -3.853 0.000 0.000) 3.853 2.750 ( 7.030 0.000 0.000) 7.030 2.819 ( 15.209 0.000 0.000) 15.209 2.893 ( -6.851 0.000 0.000) 6.851 2.962 ( 15.490 0.000 0.000) 15.490 3.166 ( -19.171 0.000 0.000) 19.171 3.336 ( -19.479 0.000 0.000) 19.479 3.520 ( 9.102 0.000 0.000) 9.102 3.619 ( 7.594 0.000 0.000) 7.594 3.682 ( -6.913 0.000 0.000) 6.913 3.767 ( -7.086 0.000 0.000) 7.086 4.170 ( 10.570 0.000 0.000) 10.570 4.378 ( -9.799 0.000 0.000) 9.799 4.583 ( 14.284 0.000 0.000) 14.284 4.626 ( 6.302 0.000 0.000) 6.302 4.687 ( -0.521 0.000 0.000) 0.521 4.748 ( 4.044 0.000 0.000) 4.044 4.857 ( -5.982 0.000 0.000) 5.982 4.869 ( -13.758 0.000 0.000) 13.758 5.235 ( 2.669 0.000 0.000) 2.669 5.273 ( -1.017 0.000 0.000) 1.017 5.527 ( 1.685 0.000 0.000) 1.685 5.547 ( -0.231 0.000 0.000) 0.231 6.057 ( 13.094 0.000 0.000) 13.094 6.259 ( -7.167 0.000 0.000) 7.167 6.697 ( 10.563 0.000 0.000) 10.563 6.917 ( -11.057 0.000 0.000) 11.057 8.980 ( 6.405 0.000 0.000) 6.405 9.109 ( 6.236 0.000 0.000) 6.236 9.117 ( -7.025 0.000 0.000) 7.025 9.236 ( -6.220 0.000 0.000) 6.220 9.343 ( 3.455 0.000 0.000) 3.455 9.410 ( -3.395 0.000 0.000) 3.395 9.635 ( 8.248 0.000 0.000) 8.248 9.814 ( -9.209 0.000 0.000) 9.209 10.335 ( 0.528 0.000 0.000) 0.528 10.347 ( -0.699 0.000 0.000) 0.699 10.514 ( 0.235 0.000 0.000) 0.235 10.522 ( -0.686 0.000 0.000) 0.686 ======================= Grid point 7 (5/48) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 0.000 13.532 0.000) 13.532 0.384 ( 0.000 18.345 0.000) 18.345 0.755 ( 0.000 33.756 0.000) 33.756 1.356 ( 0.000 2.725 0.000) 2.725 1.412 ( 0.000 -0.730 0.000) 0.730 1.432 ( 0.000 11.338 0.000) 11.338 1.559 ( 0.000 0.999 0.000) 0.999 1.662 ( 0.000 6.380 0.000) 6.380 1.745 ( 0.000 -2.515 0.000) 2.515 1.820 ( 0.000 -0.670 0.000) 0.670 1.913 ( 0.000 0.427 0.000) 0.427 1.941 ( 0.000 6.069 0.000) 6.069 2.048 ( 0.000 8.595 0.000) 8.595 2.116 ( 0.000 -3.383 0.000) 3.383 2.124 ( 0.000 -1.243 0.000) 1.243 2.214 ( 0.000 3.741 0.000) 3.741 2.273 ( 0.000 -2.941 0.000) 2.941 2.345 ( 0.000 1.221 0.000) 1.221 2.396 ( 0.000 3.384 0.000) 3.384 2.483 ( 0.000 3.028 0.000) 3.028 2.533 ( 0.000 0.743 0.000) 0.743 2.638 ( 0.000 10.656 0.000) 10.656 2.680 ( 0.000 -3.729 0.000) 3.729 2.815 ( 0.000 -4.154 0.000) 4.154 2.921 ( 0.000 5.790 0.000) 5.790 3.173 ( 0.000 5.025 0.000) 5.025 3.282 ( 0.000 5.028 0.000) 5.028 3.304 ( 0.000 13.792 0.000) 13.792 3.713 ( 0.000 -4.597 0.000) 4.597 3.925 ( 0.000 -2.074 0.000) 2.074 3.951 ( 0.000 -1.958 0.000) 1.958 3.972 ( 0.000 -6.747 0.000) 6.747 4.046 ( 0.000 8.757 0.000) 8.757 4.225 ( 0.000 8.324 0.000) 8.324 4.331 ( 0.000 4.301 0.000) 4.301 4.621 ( 0.000 -0.772 0.000) 0.772 4.701 ( 0.000 5.650 0.000) 5.650 4.851 ( 0.000 -1.102 0.000) 1.102 5.010 ( 0.000 -1.561 0.000) 1.561 5.058 ( 0.000 -1.878 0.000) 1.878 5.185 ( 0.000 -0.987 0.000) 0.987 5.204 ( 0.000 0.558 0.000) 0.558 5.277 ( 0.000 -0.880 0.000) 0.880 5.284 ( 0.000 -4.805 0.000) 4.805 5.410 ( 0.000 -2.364 0.000) 2.364 5.486 ( 0.000 -4.789 0.000) 4.789 6.286 ( 0.000 -4.678 0.000) 4.678 6.367 ( 0.000 -3.924 0.000) 3.924 8.869 ( 0.000 9.178 0.000) 9.178 8.997 ( 0.000 9.691 0.000) 9.691 9.130 ( 0.000 -1.465 0.000) 1.465 9.202 ( 0.000 -8.699 0.000) 8.699 9.547 ( 0.000 0.237 0.000) 0.237 9.691 ( 0.000 12.995 0.000) 12.995 10.128 ( 0.000 -1.955 0.000) 1.955 10.184 ( 0.000 -3.319 0.000) 3.319 10.253 ( 0.000 -1.798 0.000) 1.798 10.360 ( 0.000 1.886 0.000) 1.886 10.384 ( 0.000 -4.550 0.000) 4.550 10.424 ( 0.000 -3.080 0.000) 3.080 ======================= Grid point 8 (6/48) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 15.868 9.691 0.000) 18.593 0.595 ( 16.568 10.347 0.000) 19.534 0.908 ( 16.492 25.199 0.000) 30.116 1.282 ( -4.476 3.677 0.000) 5.792 1.431 ( -4.502 13.547 0.000) 14.276 1.481 ( 3.852 -0.077 0.000) 3.853 1.509 ( -2.455 10.097 0.000) 10.391 1.580 ( -1.621 3.691 0.000) 4.031 1.739 ( -0.666 -1.916 0.000) 2.029 1.751 ( -6.746 -2.263 0.000) 7.116 1.921 ( -2.055 5.139 0.000) 5.535 1.946 ( 4.278 -2.485 0.000) 4.947 2.052 ( 0.900 7.207 0.000) 7.263 2.066 ( -2.114 -2.380 0.000) 3.183 2.178 ( -1.113 0.733 0.000) 1.333 2.205 ( -5.748 -1.519 0.000) 5.945 2.208 ( 2.601 -2.136 0.000) 3.365 2.360 ( -3.303 12.031 0.000) 12.476 2.366 ( 3.343 3.152 0.000) 4.595 2.429 ( 0.116 -1.019 0.000) 1.025 2.636 ( 5.196 -0.309 0.000) 5.206 2.682 ( 3.227 8.965 0.000) 9.528 2.684 ( -1.196 -3.265 0.000) 3.477 2.716 ( -7.756 5.584 0.000) 9.557 2.783 ( -3.973 3.812 0.000) 5.506 3.150 ( -2.274 5.430 0.000) 5.887 3.312 ( 4.280 9.566 0.000) 10.480 3.387 ( 6.297 8.455 0.000) 10.542 3.753 ( 3.701 -3.975 0.000) 5.431 3.815 ( -10.141 -1.414 0.000) 10.239 3.884 ( -7.200 -2.099 0.000) 7.499 3.979 ( -0.063 0.868 0.000) 0.870 4.077 ( -0.307 8.926 0.000) 8.931 4.108 ( 1.391 4.373 0.000) 4.589 4.374 ( 4.076 3.541 0.000) 5.399 4.601 ( -2.275 -1.375 0.000) 2.659 4.716 ( 1.485 6.007 0.000) 6.188 4.765 ( 0.078 7.110 0.000) 7.111 5.025 ( -0.620 1.232 0.000) 1.380 5.076 ( 1.713 -2.203 0.000) 2.790 5.202 ( 1.997 -4.836 0.000) 5.233 5.255 ( -3.442 -3.275 0.000) 4.751 5.360 ( 10.000 -2.053 0.000) 10.209 5.407 ( 0.319 -3.477 0.000) 3.492 5.499 ( 2.098 -5.106 0.000) 5.520 6.251 ( 43.510 -47.409 0.000) 64.349 6.309 ( 1.861 -4.699 0.000) 5.054 6.372 ( 0.863 -4.282 0.000) 4.368 8.892 ( 2.303 8.951 0.000) 9.243 9.021 ( 2.404 9.469 0.000) 9.769 9.159 ( 2.530 -2.083 0.000) 3.278 9.205 ( 0.553 -7.367 0.000) 7.388 9.529 ( -1.791 0.239 0.000) 1.807 9.666 ( -2.542 12.426 0.000) 12.684 9.817 ( -17.637 15.863 0.000) 23.721 10.087 ( -4.055 -1.859 0.000) 4.461 10.302 ( 0.019 -2.605 0.000) 2.605 10.359 ( -1.656 -3.879 0.000) 4.217 10.446 ( 1.433 -3.445 0.000) 3.731 10.457 ( 2.938 -5.998 0.000) 6.679 ======================= Grid point 9 (7/48) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 11.821 14.081 0.000) 18.385 0.918 ( 13.558 4.670 0.000) 14.340 1.200 ( -3.698 6.020 0.000) 7.065 1.284 ( 1.261 7.944 0.000) 8.043 1.318 ( 8.181 12.791 0.000) 15.184 1.486 ( -0.577 6.395 0.000) 6.421 1.522 ( -0.817 1.478 0.000) 1.689 1.601 ( 5.547 9.282 0.000) 10.813 1.607 ( -4.076 0.162 0.000) 4.079 1.738 ( -0.048 -1.293 0.000) 1.294 1.863 ( -3.088 1.286 0.000) 3.345 1.967 ( -4.621 0.408 0.000) 4.639 2.023 ( -2.892 -2.286 0.000) 3.686 2.030 ( -6.067 8.028 0.000) 10.063 2.127 ( 1.181 -0.587 0.000) 1.319 2.187 ( 2.702 -1.925 0.000) 3.317 2.322 ( -0.023 8.779 0.000) 8.779 2.327 ( 9.751 -3.920 0.000) 10.509 2.463 ( 2.302 2.461 0.000) 3.370 2.464 ( 3.123 2.336 0.000) 3.900 2.551 ( -3.320 1.045 0.000) 3.480 2.699 ( 0.784 -2.261 0.000) 2.393 2.701 ( -1.568 5.742 0.000) 5.952 2.738 ( 2.849 -1.911 0.000) 3.431 2.755 ( 4.502 10.311 0.000) 11.251 3.086 ( -4.051 6.694 0.000) 7.824 3.423 ( 2.634 6.708 0.000) 7.206 3.523 ( 6.578 5.609 0.000) 8.645 3.554 ( -13.386 1.658 0.000) 13.489 3.678 ( -11.380 0.231 0.000) 11.382 3.823 ( 1.299 0.444 0.000) 1.373 3.982 ( -1.509 8.280 0.000) 8.416 4.025 ( 0.478 5.764 0.000) 5.784 4.255 ( 9.913 -4.025 0.000) 10.699 4.478 ( 4.979 0.641 0.000) 5.020 4.521 ( -5.196 -1.600 0.000) 5.436 4.756 ( 2.417 6.112 0.000) 6.572 4.782 ( 1.362 7.905 0.000) 8.022 4.994 ( -2.639 3.348 0.000) 4.263 5.093 ( -3.619 -1.286 0.000) 3.841 5.165 ( -1.718 -1.706 0.000) 2.421 5.226 ( 0.614 -4.977 0.000) 5.015 5.432 ( 1.850 -4.956 0.000) 5.290 5.482 ( 1.309 -4.852 0.000) 5.025 5.698 ( 16.281 -4.662 0.000) 16.936 6.308 ( -2.497 -4.091 0.000) 4.793 6.440 ( 5.970 -6.517 0.000) 8.839 6.704 ( 7.616 -31.224 0.000) 32.139 8.959 ( 4.300 8.235 0.000) 9.290 9.090 ( 4.318 8.723 0.000) 9.734 9.184 ( -0.385 -4.568 0.000) 4.584 9.251 ( 3.347 -1.480 0.000) 3.660 9.481 ( -2.825 0.426 0.000) 2.857 9.532 ( -9.076 13.227 0.000) 16.041 9.643 ( -1.536 10.579 0.000) 10.690 9.971 ( -7.236 -1.346 0.000) 7.360 10.301 ( -0.010 -2.588 0.000) 2.588 10.330 ( -1.102 -3.336 0.000) 3.513 10.468 ( 0.715 -3.504 0.000) 3.576 10.477 ( -0.022 -5.227 0.000) 5.227 ======================= Grid point 10 (8/48) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 8.654 10.944 0.000) 13.952 1.078 ( 3.360 3.065 0.000) 4.548 1.130 ( -3.309 7.494 0.000) 8.192 1.178 ( -5.767 3.272 0.000) 6.630 1.372 ( 2.585 12.759 0.000) 13.019 1.485 ( -5.379 9.300 0.000) 10.743 1.604 ( 5.343 4.938 0.000) 7.275 1.616 ( 6.493 0.898 0.000) 6.555 1.706 ( -2.827 3.299 0.000) 4.344 1.776 ( 4.911 3.894 0.000) 6.267 1.831 ( -5.691 1.514 0.000) 5.889 1.843 ( 0.679 -2.766 0.000) 2.848 1.928 ( -2.067 5.542 0.000) 5.915 1.949 ( -3.521 0.502 0.000) 3.556 2.167 ( 1.787 -2.079 0.000) 2.742 2.203 ( -1.586 -2.078 0.000) 2.614 2.351 ( 2.434 5.494 0.000) 6.009 2.399 ( -2.329 1.824 0.000) 2.958 2.481 ( 2.836 -1.371 0.000) 3.150 2.497 ( 0.789 4.333 0.000) 4.404 2.623 ( 2.302 5.715 0.000) 6.161 2.676 ( -2.643 -0.764 0.000) 2.751 2.804 ( 14.048 -0.749 0.000) 14.068 2.860 ( 5.558 9.088 0.000) 10.652 2.902 ( 13.002 -2.682 0.000) 13.276 2.999 ( -3.030 8.124 0.000) 8.670 3.157 ( -18.387 -0.102 0.000) 18.387 3.280 ( -18.733 -3.277 0.000) 19.017 3.671 ( 8.330 12.105 0.000) 14.694 3.683 ( 6.968 6.049 0.000) 9.228 3.784 ( -4.209 6.360 0.000) 7.626 3.859 ( -8.354 10.819 0.000) 13.669 4.162 ( 9.623 -0.782 0.000) 9.655 4.358 ( -9.366 -1.684 0.000) 9.516 4.462 ( 9.534 -6.638 0.000) 11.618 4.564 ( 0.499 -4.458 0.000) 4.485 4.814 ( 3.436 5.794 0.000) 6.736 4.819 ( 2.448 7.707 0.000) 8.087 4.921 ( -4.251 5.655 0.000) 7.075 4.942 ( -7.635 5.176 0.000) 9.224 5.197 ( 2.171 -3.642 0.000) 4.240 5.226 ( -0.653 -4.486 0.000) 4.533 5.468 ( 1.597 -5.506 0.000) 5.732 5.489 ( -0.379 -5.496 0.000) 5.509 6.005 ( 13.241 -4.718 0.000) 14.057 6.211 ( -7.418 -4.339 0.000) 8.594 6.582 ( 7.592 -10.183 0.000) 12.702 6.713 ( -4.498 -17.410 0.000) 17.981 9.057 ( 5.201 6.429 0.000) 8.270 9.148 ( -3.369 1.256 0.000) 3.596 9.187 ( 5.094 7.124 0.000) 8.758 9.272 ( -2.294 3.176 0.000) 3.918 9.414 ( -2.051 6.938 0.000) 7.234 9.426 ( -2.248 1.681 0.000) 2.807 9.675 ( 4.876 4.177 0.000) 6.421 9.813 ( -8.096 0.138 0.000) 8.097 10.304 ( 0.350 -2.916 0.000) 2.937 10.314 ( -0.616 -3.110 0.000) 3.170 10.474 ( -0.052 -4.240 0.000) 4.240 10.475 ( 0.009 -3.661 0.000) 3.661 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.000 16.851 0.000) 16.851 0.756 ( 0.000 17.239 0.000) 17.239 1.343 ( 0.000 20.139 0.000) 20.139 1.406 ( 0.000 0.322 0.000) 0.322 1.408 ( 0.000 1.899 0.000) 1.899 1.536 ( 0.000 -4.865 0.000) 4.865 1.627 ( 0.000 -8.938 0.000) 8.938 1.665 ( 0.000 9.169 0.000) 9.169 1.732 ( 0.000 4.018 0.000) 4.018 1.841 ( 0.000 2.811 0.000) 2.811 1.973 ( 0.000 2.309 0.000) 2.309 2.008 ( 0.000 -6.392 0.000) 6.392 2.087 ( 0.000 6.895 0.000) 6.895 2.168 ( 0.000 6.868 0.000) 6.868 2.189 ( 0.000 -4.526 0.000) 4.526 2.226 ( 0.000 7.091 0.000) 7.091 2.286 ( 0.000 1.676 0.000) 1.676 2.415 ( 0.000 5.685 0.000) 5.685 2.436 ( 0.000 2.283 0.000) 2.283 2.528 ( 0.000 -0.554 0.000) 0.554 2.587 ( 0.000 -4.933 0.000) 4.933 2.643 ( 0.000 9.282 0.000) 9.282 2.714 ( 0.000 -4.894 0.000) 4.894 2.850 ( 0.000 6.578 0.000) 6.578 3.083 ( 0.000 9.575 0.000) 9.575 3.305 ( 0.000 6.766 0.000) 6.766 3.485 ( 0.000 14.564 0.000) 14.564 3.639 ( 0.000 -2.458 0.000) 2.458 3.651 ( 0.000 17.981 0.000) 17.981 3.815 ( 0.000 -7.784 0.000) 7.784 3.892 ( 0.000 -0.386 0.000) 0.386 3.899 ( 0.000 -2.779 0.000) 2.779 4.226 ( 0.000 8.236 0.000) 8.236 4.430 ( 0.000 4.172 0.000) 4.172 4.433 ( 0.000 10.973 0.000) 10.973 4.580 ( 0.000 -3.352 0.000) 3.352 4.783 ( 0.000 -5.731 0.000) 5.731 4.855 ( 0.000 7.794 0.000) 7.794 4.958 ( 0.000 -3.426 0.000) 3.426 5.011 ( 0.000 -1.642 0.000) 1.642 5.123 ( 0.000 -9.917 0.000) 9.917 5.145 ( 0.000 -2.274 0.000) 2.274 5.212 ( 0.000 -0.631 0.000) 0.631 5.282 ( 0.000 1.196 0.000) 1.196 5.355 ( 0.000 -3.161 0.000) 3.161 5.369 ( 0.000 -5.230 0.000) 5.230 6.171 ( 0.000 -5.470 0.000) 5.470 6.258 ( 0.000 -6.111 0.000) 6.111 9.067 ( 0.000 -4.268 0.000) 4.268 9.088 ( 0.000 -2.369 0.000) 2.369 9.112 ( 0.000 13.008 0.000) 13.008 9.266 ( 0.000 15.148 0.000) 15.148 9.551 ( 0.000 -0.031 0.000) 0.031 9.932 ( 0.000 9.215 0.000) 9.215 10.066 ( 0.000 -4.292 0.000) 4.292 10.116 ( 0.000 -2.931 0.000) 2.931 10.221 ( 0.000 -0.401 0.000) 0.401 10.258 ( 0.000 -6.698 0.000) 6.698 10.333 ( 0.000 -5.389 0.000) 5.389 10.383 ( 0.000 0.051 0.000) 0.051 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 13.966 11.958 0.000) 18.386 0.852 ( 8.871 13.390 0.000) 16.062 1.356 ( -2.095 3.223 0.000) 3.844 1.397 ( 4.451 15.999 0.000) 16.607 1.479 ( 4.108 -0.333 0.000) 4.121 1.595 ( 3.930 -2.991 0.000) 4.938 1.608 ( -1.918 -8.632 0.000) 8.842 1.657 ( -1.343 9.706 0.000) 9.799 1.707 ( 0.238 6.594 0.000) 6.598 1.772 ( -5.606 2.770 0.000) 6.253 1.928 ( -0.781 1.235 0.000) 1.461 2.052 ( -4.214 4.990 0.000) 6.531 2.065 ( 1.833 -1.938 0.000) 2.667 2.119 ( -2.977 2.543 0.000) 3.915 2.137 ( -2.820 -1.187 0.000) 3.060 2.227 ( -0.549 5.943 0.000) 5.968 2.239 ( -3.198 1.943 0.000) 3.742 2.435 ( -0.238 1.761 0.000) 1.777 2.449 ( 3.166 3.750 0.000) 4.908 2.579 ( -2.242 -5.827 0.000) 6.244 2.591 ( 4.444 -0.716 0.000) 4.502 2.637 ( -0.012 10.827 0.000) 10.827 2.662 ( -3.704 -3.512 0.000) 5.104 2.884 ( 3.305 7.051 0.000) 7.787 3.034 ( -3.226 13.181 0.000) 13.570 3.293 ( -1.189 7.256 0.000) 7.353 3.543 ( 5.078 13.305 0.000) 14.241 3.674 ( 1.545 16.207 0.000) 16.281 3.694 ( 5.300 -1.721 0.000) 5.573 3.801 ( -7.976 1.189 0.000) 8.065 3.832 ( -6.457 -2.337 0.000) 6.867 3.876 ( 5.488 -6.767 0.000) 8.712 4.229 ( 0.348 8.156 0.000) 8.164 4.381 ( -2.936 14.867 0.000) 15.155 4.453 ( 2.063 3.258 0.000) 3.856 4.560 ( -2.263 -2.845 0.000) 3.636 4.844 ( 4.854 -2.822 0.000) 5.615 4.866 ( 1.206 7.076 0.000) 7.178 5.018 ( 0.642 -2.299 0.000) 2.387 5.041 ( 3.486 -0.482 0.000) 3.520 5.112 ( -1.372 -0.998 0.000) 1.696 5.121 ( -0.482 -9.310 0.000) 9.323 5.305 ( 8.034 -3.011 0.000) 8.580 5.337 ( -1.399 -3.110 0.000) 3.410 5.367 ( 0.926 -6.600 0.000) 6.665 5.625 ( 27.029 -17.510 0.000) 32.205 6.190 ( 1.727 -5.798 0.000) 6.049 6.258 ( -0.007 -6.182 0.000) 6.182 9.078 ( 1.215 -3.555 0.000) 3.757 9.120 ( 3.087 -2.686 0.000) 4.091 9.128 ( 1.582 12.566 0.000) 12.665 9.285 ( 1.854 14.969 0.000) 15.083 9.532 ( -1.782 -0.138 0.000) 1.788 9.900 ( -3.342 9.154 0.000) 9.745 10.012 ( -8.141 5.431 0.000) 9.786 10.030 ( -3.505 -3.828 0.000) 5.190 10.228 ( -0.070 -3.500 0.000) 3.501 10.249 ( -0.748 -6.079 0.000) 6.125 10.347 ( 1.104 -5.773 0.000) 5.877 10.377 ( -0.609 -2.518 0.000) 2.590 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 12.378 8.976 0.000) 15.290 1.059 ( 9.891 8.193 0.000) 12.844 1.324 ( -1.001 5.559 0.000) 5.649 1.406 ( -5.354 3.564 0.000) 6.431 1.551 ( -0.577 -0.514 0.000) 0.773 1.572 ( 2.931 -3.093 0.000) 4.262 1.609 ( 1.417 11.325 0.000) 11.413 1.681 ( 1.021 8.944 0.000) 9.003 1.701 ( -0.030 -0.295 0.000) 0.296 1.788 ( 6.419 6.769 0.000) 9.329 1.924 ( -7.630 2.007 0.000) 7.890 1.946 ( -0.089 -2.349 0.000) 2.351 2.020 ( -4.895 5.020 0.000) 7.012 2.104 ( -1.269 1.011 0.000) 1.622 2.147 ( 5.275 -2.481 0.000) 5.829 2.191 ( -3.073 5.349 0.000) 6.168 2.255 ( 7.022 -1.747 0.000) 7.236 2.418 ( -0.941 2.215 0.000) 2.407 2.454 ( -7.751 -5.764 0.000) 9.659 2.533 ( 4.842 2.021 0.000) 5.247 2.617 ( -1.375 -0.230 0.000) 1.394 2.649 ( 2.757 -3.594 0.000) 4.530 2.701 ( 5.215 11.263 0.000) 12.412 2.968 ( 4.501 7.891 0.000) 9.085 2.986 ( -1.533 15.452 0.000) 15.528 3.260 ( -2.054 8.698 0.000) 8.937 3.505 ( -13.189 1.769 0.000) 13.307 3.574 ( -14.175 -0.837 0.000) 14.200 3.731 ( 6.897 13.936 0.000) 15.549 3.808 ( 5.281 12.661 0.000) 13.719 3.831 ( 7.552 0.745 0.000) 7.588 4.002 ( 6.271 -3.443 0.000) 7.154 4.252 ( 2.587 4.999 0.000) 5.629 4.311 ( -4.736 16.501 0.000) 17.167 4.474 ( -5.328 -1.590 0.000) 5.560 4.498 ( 0.532 -0.279 0.000) 0.601 4.903 ( 2.329 6.181 0.000) 6.605 4.922 ( 2.594 1.816 0.000) 3.166 5.029 ( 0.026 -3.986 0.000) 3.986 5.080 ( 0.643 2.212 0.000) 2.304 5.095 ( -0.609 -2.772 0.000) 2.838 5.100 ( -1.223 -5.679 0.000) 5.810 5.318 ( -0.294 -4.500 0.000) 4.510 5.342 ( -0.627 -8.018 0.000) 8.043 5.584 ( 15.859 -5.370 0.000) 16.744 6.094 ( 17.230 -25.000 0.000) 30.362 6.200 ( -2.162 -5.585 0.000) 5.989 6.276 ( 2.541 -8.229 0.000) 8.612 9.115 ( 2.419 -1.819 0.000) 3.026 9.170 ( 2.330 10.858 0.000) 11.105 9.204 ( 4.962 -2.765 0.000) 5.681 9.331 ( 2.282 13.421 0.000) 13.614 9.492 ( -1.574 0.648 0.000) 1.703 9.780 ( -8.332 10.191 0.000) 13.163 9.876 ( -4.692 10.937 0.000) 11.901 9.936 ( -5.436 -1.952 0.000) 5.776 10.220 ( -0.478 -5.003 0.000) 5.025 10.234 ( -0.664 -5.493 0.000) 5.533 10.364 ( -0.507 -5.345 0.000) 5.369 10.366 ( 0.584 -6.128 0.000) 6.156 ======================= Grid point 17 (12/48) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 3.809 7.217 0.000) 8.160 1.211 ( 6.944 8.184 0.000) 10.733 1.278 ( -5.820 5.714 0.000) 8.156 1.301 ( -2.367 7.995 0.000) 8.338 1.622 ( 8.540 -0.683 0.000) 8.567 1.636 ( 2.320 1.799 0.000) 2.936 1.637 ( 1.735 10.813 0.000) 10.951 1.690 ( 0.022 2.483 0.000) 2.483 1.753 ( 1.297 1.361 0.000) 1.880 1.788 ( -2.185 0.124 0.000) 2.189 1.844 ( -9.033 -1.361 0.000) 9.135 1.852 ( -1.930 2.373 0.000) 3.059 1.985 ( 2.753 3.743 0.000) 4.647 2.057 ( -3.561 5.067 0.000) 6.193 2.141 ( -0.608 -0.320 0.000) 0.687 2.184 ( -3.873 -0.023 0.000) 3.873 2.404 ( 1.780 -0.820 0.000) 1.960 2.410 ( 0.037 1.539 0.000) 1.540 2.421 ( 7.790 -3.155 0.000) 8.405 2.557 ( -4.815 -1.600 0.000) 5.074 2.707 ( 12.741 0.550 0.000) 12.753 2.789 ( 2.669 11.633 0.000) 11.935 2.790 ( 10.755 -1.863 0.000) 10.916 2.985 ( 3.377 12.692 0.000) 13.133 3.012 ( -3.972 3.086 0.000) 5.030 3.212 ( -2.531 10.378 0.000) 10.683 3.217 ( -13.294 4.688 0.000) 14.097 3.245 ( -14.179 2.195 0.000) 14.348 3.868 ( 5.434 11.566 0.000) 12.778 3.928 ( 0.447 7.737 0.000) 7.750 3.969 ( 10.007 15.574 0.000) 18.512 4.127 ( 4.966 1.421 0.000) 5.165 4.178 ( -5.712 13.742 0.000) 14.881 4.320 ( -9.057 -1.730 0.000) 9.221 4.357 ( 6.851 -2.697 0.000) 7.362 4.476 ( -3.870 -3.676 0.000) 5.337 4.951 ( 1.996 4.913 0.000) 5.303 4.956 ( 1.015 3.392 0.000) 3.540 5.017 ( -0.165 0.779 0.000) 0.796 5.053 ( -2.749 5.803 0.000) 6.422 5.093 ( 0.287 -5.166 0.000) 5.174 5.095 ( 0.231 -6.549 0.000) 6.553 5.322 ( 0.508 -7.073 0.000) 7.091 5.332 ( -0.417 -8.840 0.000) 8.850 5.889 ( 13.489 -5.399 0.000) 14.530 6.102 ( -7.718 -5.324 0.000) 9.376 6.306 ( 4.860 -19.459 0.000) 20.057 6.328 ( 1.653 -12.791 0.000) 12.898 9.169 ( 2.675 1.262 0.000) 2.957 9.200 ( 0.089 6.506 0.000) 6.507 9.298 ( 3.906 -0.799 0.000) 3.987 9.347 ( -0.986 5.324 0.000) 5.414 9.508 ( 3.628 7.778 0.000) 8.583 9.619 ( -7.119 11.452 0.000) 13.485 9.812 ( -1.401 8.469 0.000) 8.584 9.837 ( -3.773 2.461 0.000) 4.505 10.215 ( 0.079 -5.537 0.000) 5.538 10.222 ( -0.535 -5.467 0.000) 5.493 10.362 ( 0.260 -6.332 0.000) 6.337 10.369 ( -0.250 -6.344 0.000) 6.349 ======================= Grid point 21 (13/48) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 17.656 0.000) 17.656 1.096 ( 0.000 15.345 0.000) 15.345 1.278 ( 0.000 -14.687 0.000) 14.687 1.393 ( 0.000 -13.045 0.000) 13.045 1.421 ( 0.000 0.774 0.000) 0.774 1.430 ( 0.000 0.185 0.000) 0.185 1.650 ( 0.000 7.897 0.000) 7.897 1.761 ( 0.000 -1.145 0.000) 1.145 1.850 ( 0.000 3.336 0.000) 3.336 1.890 ( 0.000 -3.299 0.000) 3.299 1.932 ( 0.000 5.600 0.000) 5.600 2.057 ( 0.000 -6.053 0.000) 6.053 2.068 ( 0.000 8.868 0.000) 8.868 2.238 ( 0.000 5.241 0.000) 5.241 2.244 ( 0.000 -5.894 0.000) 5.894 2.301 ( 0.000 -0.128 0.000) 0.128 2.326 ( 0.000 7.286 0.000) 7.286 2.470 ( 0.000 -6.445 0.000) 6.445 2.487 ( 0.000 2.170 0.000) 2.170 2.516 ( 0.000 -0.726 0.000) 0.726 2.547 ( 0.000 5.622 0.000) 5.622 2.632 ( 0.000 -3.184 0.000) 3.184 2.811 ( 0.000 6.360 0.000) 6.360 2.895 ( 0.000 -1.434 0.000) 1.434 3.296 ( 0.000 9.460 0.000) 9.460 3.399 ( 0.000 0.649 0.000) 0.649 3.612 ( 0.000 0.194 0.000) 0.194 3.672 ( 0.000 -5.433 0.000) 5.433 3.761 ( 0.000 7.337 0.000) 7.337 3.841 ( 0.000 -2.702 0.000) 2.702 3.966 ( 0.000 8.218 0.000) 8.218 3.977 ( 0.000 10.550 0.000) 10.550 4.397 ( 0.000 8.618 0.000) 8.618 4.456 ( 0.000 -1.911 0.000) 1.911 4.481 ( 0.000 -5.245 0.000) 5.245 4.575 ( 0.000 -5.462 0.000) 5.462 4.701 ( 0.000 6.049 0.000) 6.049 4.859 ( 0.000 -6.427 0.000) 6.427 4.910 ( 0.000 -1.007 0.000) 1.007 4.940 ( 0.000 -5.531 0.000) 5.531 5.098 ( 0.000 8.585 0.000) 8.585 5.118 ( 0.000 0.070 0.000) 0.070 5.156 ( 0.000 -3.453 0.000) 3.453 5.261 ( 0.000 -6.245 0.000) 6.245 5.307 ( 0.000 0.834 0.000) 0.834 5.316 ( 0.000 -0.480 0.000) 0.480 6.096 ( 0.000 -0.976 0.000) 0.976 6.138 ( 0.000 -4.596 0.000) 4.596 9.020 ( 0.000 -0.369 0.000) 0.369 9.040 ( 0.000 -1.954 0.000) 1.954 9.361 ( 0.000 9.899 0.000) 9.899 9.491 ( 0.000 -1.321 0.000) 1.321 9.627 ( 0.000 13.601 0.000) 13.601 9.909 ( 0.000 -11.383 0.000) 11.383 10.042 ( 0.000 1.902 0.000) 1.902 10.069 ( 0.000 -1.532 0.000) 1.532 10.168 ( 0.000 -0.751 0.000) 0.751 10.219 ( 0.000 -4.836 0.000) 4.836 10.269 ( 0.000 4.496 0.000) 4.496 10.354 ( 0.000 -2.922 0.000) 2.922 ======================= Grid point 22 (14/48) ======================= q-point: ( 0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 8.472 15.182 0.000) 17.386 1.127 ( 3.390 12.754 0.000) 13.197 1.337 ( 4.734 -13.630 0.000) 14.429 1.368 ( -1.184 -8.372 0.000) 8.455 1.437 ( 1.785 -0.024 0.000) 1.786 1.470 ( 2.991 -1.792 0.000) 3.487 1.658 ( 1.373 6.366 0.000) 6.512 1.754 ( 0.339 -1.644 0.000) 1.678 1.857 ( 0.297 5.051 0.000) 5.059 1.863 ( -5.748 5.706 0.000) 8.099 1.940 ( 4.159 -3.901 0.000) 5.702 1.992 ( -5.542 -6.213 0.000) 8.325 2.060 ( -0.444 9.136 0.000) 9.147 2.223 ( -1.629 -3.865 0.000) 4.194 2.229 ( -1.303 5.607 0.000) 5.756 2.276 ( -4.449 7.160 0.000) 8.430 2.295 ( -1.104 -0.125 0.000) 1.111 2.421 ( -4.000 -6.404 0.000) 7.551 2.488 ( -0.059 2.859 0.000) 2.859 2.544 ( 1.741 -2.551 0.000) 3.089 2.546 ( -0.163 2.993 0.000) 2.997 2.604 ( -2.079 -2.418 0.000) 3.189 2.845 ( 3.491 7.577 0.000) 8.342 2.940 ( 4.281 -1.310 0.000) 4.477 3.288 ( -0.649 10.059 0.000) 10.080 3.392 ( -0.547 0.708 0.000) 0.895 3.682 ( 6.615 0.890 0.000) 6.675 3.725 ( -5.246 2.985 0.000) 6.036 3.748 ( 6.785 -5.143 0.000) 8.514 3.771 ( -7.424 -2.121 0.000) 7.721 3.961 ( 1.308 11.889 0.000) 11.961 3.993 ( 2.133 10.128 0.000) 10.350 4.417 ( 1.377 10.379 0.000) 10.470 4.469 ( 0.982 -2.073 0.000) 2.293 4.479 ( -0.585 -4.198 0.000) 4.239 4.658 ( 4.719 -11.928 0.000) 12.827 4.684 ( 0.627 13.801 0.000) 13.815 4.895 ( -1.278 -1.792 0.000) 2.201 4.927 ( -1.216 -6.222 0.000) 6.339 4.939 ( 4.969 -9.727 0.000) 10.923 5.106 ( 0.723 8.003 0.000) 8.036 5.170 ( 2.991 4.187 0.000) 5.146 5.245 ( 8.195 -3.060 0.000) 8.748 5.254 ( -0.550 -5.515 0.000) 5.542 5.293 ( -0.797 0.982 0.000) 1.265 5.387 ( 10.024 -7.333 0.000) 12.420 6.107 ( 0.912 -1.413 0.000) 1.682 6.141 ( 0.112 -4.303 0.000) 4.305 9.042 ( 2.198 -0.031 0.000) 2.198 9.067 ( 2.708 -2.155 0.000) 3.461 9.367 ( 0.425 9.368 0.000) 9.377 9.494 ( -0.072 -2.629 0.000) 2.630 9.618 ( -0.412 14.665 0.000) 14.671 9.892 ( -1.571 -10.341 0.000) 10.459 10.021 ( -1.984 3.275 0.000) 3.830 10.069 ( -0.014 -0.821 0.000) 0.821 10.164 ( -0.366 -0.525 0.000) 0.640 10.224 ( 0.316 -5.124 0.000) 5.134 10.224 ( -4.177 3.750 0.000) 5.613 10.316 ( -3.379 -3.767 0.000) 5.060 ======================= Grid point 23 (15/48) ======================= q-point: ( 0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 8.399 9.757 0.000) 12.874 1.234 ( 6.835 8.352 0.000) 10.793 1.385 ( 3.877 -3.911 0.000) 5.507 1.389 ( -0.145 -5.902 0.000) 5.904 1.475 ( 1.216 1.051 0.000) 1.607 1.540 ( 3.590 -2.755 0.000) 4.525 1.736 ( 5.468 3.694 0.000) 6.599 1.757 ( -3.321 5.074 0.000) 6.064 1.799 ( 3.991 -1.478 0.000) 4.256 1.835 ( -3.492 4.872 0.000) 5.994 1.875 ( -5.307 -5.394 0.000) 7.567 1.932 ( -5.538 -3.740 0.000) 6.683 2.160 ( 4.440 5.602 0.000) 7.148 2.168 ( 1.002 6.964 0.000) 7.036 2.182 ( -3.101 4.775 0.000) 5.694 2.240 ( 3.987 -1.232 0.000) 4.173 2.244 ( -4.034 -0.460 0.000) 4.060 2.317 ( -6.037 -6.857 0.000) 9.136 2.478 ( -0.985 3.454 0.000) 3.592 2.554 ( -1.022 -3.693 0.000) 3.832 2.566 ( 2.788 1.021 0.000) 2.969 2.592 ( 2.560 -1.863 0.000) 3.166 2.940 ( 5.167 8.664 0.000) 10.088 3.040 ( 4.614 -0.849 0.000) 4.692 3.274 ( -0.802 10.668 0.000) 10.698 3.378 ( -0.950 1.067 0.000) 1.429 3.534 ( -12.481 1.094 0.000) 12.529 3.552 ( -13.694 -0.844 0.000) 13.720 3.853 ( 9.961 1.601 0.000) 10.088 3.914 ( 9.295 -4.092 0.000) 10.156 4.039 ( 5.155 12.446 0.000) 13.471 4.077 ( 6.711 9.663 0.000) 11.765 4.430 ( -0.267 11.666 0.000) 11.669 4.435 ( -4.205 -1.150 0.000) 4.359 4.475 ( -1.088 -2.726 0.000) 2.935 4.622 ( -4.454 5.969 0.000) 7.448 4.786 ( 4.398 -3.203 0.000) 5.441 4.872 ( -0.724 -4.188 0.000) 4.251 4.903 ( -0.711 -7.673 0.000) 7.706 4.997 ( 0.641 -10.329 0.000) 10.349 5.125 ( 1.061 7.023 0.000) 7.102 5.188 ( -0.092 4.372 0.000) 4.373 5.234 ( -2.773 -0.816 0.000) 2.891 5.244 ( -0.400 -3.995 0.000) 4.015 5.525 ( 16.288 1.410 0.000) 16.348 5.689 ( 16.676 -13.944 0.000) 21.738 6.112 ( -1.474 -2.051 0.000) 2.526 6.137 ( -0.456 -4.425 0.000) 4.448 9.107 ( 4.240 0.927 0.000) 4.340 9.146 ( 5.014 -2.560 0.000) 5.630 9.367 ( -0.935 7.290 0.000) 7.350 9.462 ( -3.362 -1.873 0.000) 3.848 9.640 ( 2.965 13.113 0.000) 13.444 9.861 ( -0.860 -6.864 0.000) 6.917 9.960 ( -4.355 7.353 0.000) 8.546 10.070 ( -0.158 3.903 0.000) 3.906 10.115 ( -5.738 -1.180 0.000) 5.858 10.153 ( -0.851 -0.341 0.000) 0.917 10.230 ( -0.014 -6.280 0.000) 6.280 10.245 ( -2.971 -6.375 0.000) 7.033 ======================= Grid point 24 (16/48) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 5.762 4.745 0.000) 7.464 1.353 ( 3.698 8.086 0.000) 8.892 1.377 ( -0.255 2.451 0.000) 2.464 1.445 ( -3.756 4.351 0.000) 5.748 1.541 ( 10.544 -4.248 0.000) 11.368 1.597 ( 3.027 -4.508 0.000) 5.430 1.710 ( -7.490 0.894 0.000) 7.543 1.755 ( -9.328 -2.559 0.000) 9.673 1.780 ( 4.771 2.507 0.000) 5.390 1.817 ( 1.260 3.544 0.000) 3.761 1.822 ( 0.461 -0.407 0.000) 0.615 1.874 ( -0.957 -1.015 0.000) 1.395 2.082 ( -0.610 4.876 0.000) 4.914 2.124 ( -1.969 2.159 0.000) 2.922 2.149 ( -4.765 0.117 0.000) 4.766 2.163 ( -5.657 -2.532 0.000) 6.197 2.380 ( 8.802 -0.373 0.000) 8.810 2.387 ( 5.006 -0.888 0.000) 5.085 2.448 ( -1.996 2.288 0.000) 3.036 2.504 ( -4.053 -2.886 0.000) 4.975 2.720 ( 14.250 1.255 0.000) 14.305 2.753 ( 12.838 -1.670 0.000) 12.946 2.974 ( -5.482 4.802 0.000) 7.288 3.025 ( -9.636 -0.886 0.000) 9.676 3.253 ( -1.094 10.290 0.000) 10.348 3.291 ( -8.382 4.760 0.000) 9.640 3.340 ( -3.434 1.556 0.000) 3.770 3.350 ( -1.810 1.469 0.000) 2.331 4.053 ( 8.861 3.137 0.000) 9.400 4.098 ( 8.714 -1.834 0.000) 8.905 4.124 ( 2.074 10.657 0.000) 10.857 4.223 ( 2.690 2.701 0.000) 3.812 4.336 ( -0.938 6.865 0.000) 6.929 4.408 ( -1.405 8.415 0.000) 8.531 4.423 ( -2.999 -1.316 0.000) 3.275 4.485 ( -8.922 9.161 0.000) 12.788 4.846 ( 1.821 -5.718 0.000) 6.001 4.865 ( -0.321 -5.994 0.000) 6.003 4.915 ( 2.020 -9.271 0.000) 9.489 4.970 ( -2.807 -10.481 0.000) 10.850 5.145 ( 0.929 6.131 0.000) 6.201 5.167 ( -1.492 4.540 0.000) 4.779 5.219 ( 0.830 -1.174 0.000) 1.438 5.235 ( -0.603 -2.643 0.000) 2.711 5.831 ( 13.128 1.082 0.000) 13.172 5.967 ( 10.428 -12.038 0.000) 15.927 6.030 ( -6.837 -0.572 0.000) 6.861 6.104 ( -3.636 -7.724 0.000) 8.537 9.207 ( 5.505 2.304 0.000) 5.967 9.259 ( 6.033 -2.520 0.000) 6.538 9.312 ( -4.501 4.201 0.000) 6.157 9.374 ( -5.190 -1.478 0.000) 5.397 9.728 ( 5.560 11.028 0.000) 12.350 9.850 ( -6.256 10.170 0.000) 11.940 9.881 ( 3.071 -1.308 0.000) 3.338 9.977 ( -6.098 3.613 0.000) 7.088 10.099 ( 1.368 -2.379 0.000) 2.744 10.129 ( -1.472 -0.769 0.000) 1.661 10.214 ( -0.218 -7.719 0.000) 7.723 10.222 ( -0.628 -7.189 0.000) 7.216 ======================= Grid point 49 (17/48) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.149 ( 0.000 0.000 11.844) 11.844 0.420 ( 0.000 0.000 22.924) 22.924 0.649 ( 0.000 0.000 34.923) 34.923 1.100 ( 0.000 0.000 -16.609) 16.609 1.251 ( 0.000 0.000 1.932) 1.932 1.433 ( 0.000 0.000 -0.584) 0.584 1.464 ( 0.000 0.000 -10.795) 10.795 1.511 ( 0.000 0.000 14.087) 14.087 1.837 ( 0.000 0.000 -1.901) 1.901 1.855 ( 0.000 0.000 6.528) 6.528 1.857 ( 0.000 0.000 -1.308) 1.308 1.940 ( 0.000 0.000 0.705) 0.705 2.053 ( 0.000 0.000 6.435) 6.435 2.104 ( 0.000 0.000 -3.442) 3.442 2.131 ( 0.000 0.000 -0.893) 0.893 2.138 ( 0.000 0.000 -9.067) 9.067 2.214 ( 0.000 0.000 -6.742) 6.742 2.341 ( 0.000 0.000 1.356) 1.356 2.380 ( 0.000 0.000 -6.949) 6.949 2.391 ( 0.000 0.000 5.602) 5.602 2.451 ( 0.000 0.000 -1.263) 1.263 2.608 ( 0.000 0.000 4.824) 4.824 2.743 ( 0.000 0.000 -1.362) 1.362 2.886 ( 0.000 0.000 3.736) 3.736 2.901 ( 0.000 0.000 4.044) 4.044 3.041 ( 0.000 0.000 -7.804) 7.804 3.136 ( 0.000 0.000 -0.991) 0.991 3.202 ( 0.000 0.000 -3.315) 3.315 3.804 ( 0.000 0.000 0.938) 0.938 3.919 ( 0.000 0.000 0.558) 0.558 3.941 ( 0.000 0.000 0.228) 0.228 3.951 ( 0.000 0.000 -0.535) 0.535 3.986 ( 0.000 0.000 1.248) 1.248 4.044 ( 0.000 0.000 -2.587) 2.587 4.323 ( 0.000 0.000 4.043) 4.043 4.571 ( 0.000 0.000 -3.384) 3.384 4.720 ( 0.000 0.000 4.770) 4.770 4.982 ( 0.000 0.000 5.918) 5.918 4.997 ( 0.000 0.000 -3.010) 3.010 5.205 ( 0.000 0.000 0.596) 0.596 5.207 ( 0.000 0.000 1.419) 1.419 5.301 ( 0.000 0.000 1.075) 1.075 5.326 ( 0.000 0.000 -0.570) 0.570 5.393 ( 0.000 0.000 -0.932) 0.932 5.404 ( 0.000 0.000 -3.615) 3.615 5.506 ( 0.000 0.000 -3.468) 3.468 6.349 ( 0.000 0.000 1.038) 1.038 6.405 ( 0.000 0.000 -0.486) 0.486 8.780 ( 0.000 0.000 1.257) 1.257 8.880 ( 0.000 0.000 -1.281) 1.281 9.168 ( 0.000 0.000 2.440) 2.440 9.393 ( 0.000 0.000 -3.366) 3.366 9.419 ( 0.000 0.000 0.007) 0.007 9.420 ( 0.000 0.000 -0.008) 0.008 10.162 ( 0.000 0.000 1.374) 1.374 10.254 ( 0.000 0.000 -1.105) 1.105 10.283 ( 0.000 0.000 0.910) 0.910 10.328 ( 0.000 0.000 -0.188) 0.188 10.434 ( 0.000 0.000 0.155) 0.155 10.456 ( 0.000 0.000 -0.416) 0.416 ======================= Grid point 50 (18/48) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( 12.203 0.000 5.789) 13.507 0.330 ( 13.524 0.000 6.510) 15.010 1.034 ( 21.738 0.000 24.877) 33.036 1.073 ( -2.245 0.000 -13.676) 13.859 1.218 ( -3.069 0.000 2.463) 3.935 1.416 ( -1.004 0.000 0.062) 1.006 1.423 ( -1.732 0.000 -12.769) 12.886 1.563 ( 3.944 0.000 10.517) 11.232 1.743 ( -7.512 0.000 -0.013) 7.512 1.852 ( -0.614 0.000 6.550) 6.578 1.852 ( -0.840 0.000 -1.736) 1.929 1.968 ( 2.130 0.000 0.183) 2.137 2.061 ( 0.239 0.000 4.784) 4.790 2.084 ( -1.977 0.000 -2.955) 3.556 2.137 ( 3.583 0.000 0.220) 3.590 2.177 ( 2.908 0.000 -6.527) 7.145 2.207 ( -8.888 0.000 2.968) 9.371 2.262 ( 2.368 0.000 -3.099) 3.900 2.314 ( -0.982 0.000 -1.285) 1.617 2.487 ( 0.314 0.000 -2.815) 2.832 2.487 ( 4.668 0.000 1.383) 4.869 2.600 ( -0.385 0.000 4.061) 4.079 2.667 ( -3.805 0.000 3.646) 5.270 2.759 ( -2.788 0.000 1.076) 2.988 2.848 ( -4.519 0.000 3.440) 5.679 3.016 ( -2.420 0.000 -7.613) 7.988 3.185 ( 5.407 0.000 -0.434) 5.424 3.284 ( 6.822 0.000 -2.950) 7.433 3.834 ( -5.490 0.000 0.666) 5.530 3.876 ( 0.159 0.000 2.482) 2.487 3.885 ( -2.765 0.000 1.143) 2.992 3.907 ( -7.479 0.000 0.164) 7.481 3.938 ( -1.103 0.000 -0.350) 1.157 4.108 ( 6.659 0.000 -3.390) 7.472 4.367 ( 4.355 0.000 3.470) 5.569 4.590 ( 1.759 0.000 -3.202) 3.654 4.724 ( 0.529 0.000 4.610) 4.640 4.750 ( -5.954 0.000 11.131) 12.624 4.984 ( -1.325 0.000 -2.759) 3.061 5.130 ( 0.911 0.000 2.974) 3.110 5.236 ( -1.851 0.000 -1.967) 2.701 5.299 ( -1.073 0.000 0.696) 1.279 5.358 ( 4.577 0.000 -2.497) 5.214 5.458 ( 5.260 0.000 0.487) 5.282 5.544 ( 6.782 0.000 0.235) 6.786 6.369 ( 1.581 0.000 0.737) 1.744 6.416 ( 1.725 0.000 -0.560) 1.814 6.533 ( 36.451 0.000 -46.886) 59.388 8.805 ( 2.528 0.000 1.250) 2.820 8.907 ( 2.616 0.000 -1.319) 2.930 9.198 ( 3.022 0.000 2.132) 3.698 9.366 ( -4.084 0.000 0.564) 4.122 9.409 ( -2.118 0.000 -0.521) 2.181 9.412 ( 1.887 0.000 -3.386) 3.876 9.829 ( -16.161 0.000 16.884) 23.372 10.119 ( -5.095 0.000 0.881) 5.171 10.328 ( 0.237 0.000 0.192) 0.305 10.405 ( -1.655 0.000 0.582) 1.755 10.470 ( 2.186 0.000 -2.406) 3.251 10.486 ( 1.994 0.000 -4.941) 5.328 ======================= Grid point 51 (19/48) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 14.941 0.000 2.462) 15.143 0.746 ( 21.319 0.000 -6.893) 22.406 1.038 ( -0.568 0.000 -8.648) 8.667 1.141 ( -4.379 0.000 2.649) 5.118 1.238 ( 0.151 0.000 -7.324) 7.325 1.386 ( -2.758 0.000 -3.881) 4.761 1.537 ( -7.142 0.000 4.579) 8.484 1.616 ( 14.709 0.000 9.329) 17.418 1.636 ( 2.787 0.000 9.948) 10.331 1.809 ( -4.366 0.000 -5.483) 7.009 1.817 ( -3.048 0.000 6.749) 7.405 1.938 ( -5.782 0.000 2.361) 6.246 2.014 ( -2.253 0.000 3.717) 4.347 2.028 ( -3.435 0.000 -1.627) 3.801 2.129 ( 2.907 0.000 1.673) 3.354 2.202 ( 2.271 0.000 -2.042) 3.054 2.295 ( 4.101 0.000 -0.053) 4.101 2.314 ( 1.562 0.000 0.013) 1.562 2.403 ( 13.034 0.000 0.051) 13.034 2.446 ( -3.815 0.000 -1.195) 3.998 2.554 ( 1.526 0.000 3.490) 3.809 2.619 ( 2.812 0.000 -0.411) 2.842 2.672 ( -3.098 0.000 -0.264) 3.109 2.704 ( 3.893 0.000 -2.158) 4.452 2.769 ( -2.058 0.000 -1.129) 2.347 2.946 ( -4.574 0.000 -6.949) 8.319 3.335 ( 8.921 0.000 0.141) 8.922 3.437 ( 7.977 0.000 -2.555) 8.376 3.563 ( -17.241 0.000 1.863) 17.341 3.673 ( -15.170 0.000 -1.234) 15.220 3.814 ( -4.344 0.000 1.657) 4.650 3.883 ( -4.410 0.000 -0.469) 4.435 4.018 ( 9.555 0.000 4.449) 10.540 4.297 ( 11.864 0.000 -2.706) 12.168 4.486 ( 7.069 0.000 1.812) 7.297 4.631 ( -7.151 0.000 8.917) 11.430 4.634 ( 2.354 0.000 -2.602) 3.509 4.742 ( 1.218 0.000 3.888) 4.074 4.940 ( -3.202 0.000 -1.884) 3.715 5.085 ( -8.754 0.000 -2.163) 9.018 5.192 ( 1.612 0.000 1.006) 1.900 5.288 ( -0.337 0.000 0.445) 0.558 5.435 ( 3.332 0.000 -3.919) 5.144 5.511 ( 1.184 0.000 -2.604) 2.860 5.825 ( 16.714 0.000 7.877) 18.477 6.369 ( -1.747 0.000 1.656) 2.407 6.497 ( 6.265 0.000 -1.667) 6.483 6.853 ( 2.791 0.000 -24.885) 25.041 8.879 ( 4.740 0.000 1.205) 4.890 8.982 ( 4.766 0.000 -1.453) 4.983 9.263 ( -6.070 0.000 1.094) 6.168 9.278 ( 4.602 0.000 1.790) 4.938 9.339 ( -4.777 0.000 -0.875) 4.857 9.474 ( 4.595 0.000 -3.069) 5.525 9.606 ( -7.750 0.000 11.269) 13.677 9.979 ( -8.568 0.000 -1.183) 8.649 10.335 ( 0.457 0.000 0.917) 1.025 10.377 ( -1.069 0.000 1.254) 1.648 10.491 ( 0.359 0.000 -1.737) 1.774 10.502 ( 0.117 0.000 -3.664) 3.666 ======================= Grid point 52 (20/48) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 12.293 0.000 1.117) 12.343 1.032 ( -4.669 0.000 1.759) 4.989 1.055 ( 9.654 0.000 -1.674) 9.798 1.091 ( 4.748 0.000 -5.623) 7.359 1.227 ( -6.425 0.000 1.940) 6.711 1.267 ( -9.392 0.000 -6.227) 11.268 1.425 ( 6.767 0.000 -11.886) 13.677 1.650 ( -11.066 0.000 -10.286) 15.108 1.671 ( 1.706 0.000 9.981) 10.126 1.735 ( -4.490 0.000 7.946) 9.127 1.886 ( 1.460 0.000 2.281) 2.708 1.928 ( 10.341 0.000 12.179) 15.977 1.950 ( -4.059 0.000 0.576) 4.100 2.008 ( 0.282 0.000 7.487) 7.493 2.231 ( 6.026 0.000 0.579) 6.054 2.246 ( 1.847 0.000 0.254) 1.865 2.279 ( -1.746 0.000 3.498) 3.909 2.350 ( -5.594 0.000 0.284) 5.601 2.408 ( 4.818 0.000 -4.366) 6.502 2.499 ( -3.658 0.000 1.559) 3.976 2.607 ( 2.259 0.000 1.357) 2.635 2.651 ( -2.399 0.000 -3.761) 4.460 2.712 ( 5.966 0.000 -3.964) 7.163 2.817 ( 14.884 0.000 -0.359) 14.888 2.837 ( -6.176 0.000 -5.827) 8.491 2.926 ( 13.768 0.000 -3.311) 14.161 3.197 ( -17.380 0.000 2.713) 17.590 3.322 ( -19.042 0.000 -1.419) 19.095 3.515 ( 8.333 0.000 -0.362) 8.341 3.580 ( 4.874 0.000 -2.820) 5.631 3.719 ( -3.980 0.000 2.566) 4.735 3.771 ( -6.258 0.000 0.313) 6.266 4.231 ( 11.335 0.000 6.258) 12.948 4.452 ( -10.188 0.000 7.494) 12.647 4.567 ( 14.234 0.000 -1.951) 14.367 4.620 ( 5.295 0.000 -0.407) 5.311 4.667 ( 0.335 0.000 -1.677) 1.710 4.777 ( 2.686 0.000 2.465) 3.646 4.852 ( -13.602 0.000 -2.185) 13.776 4.858 ( -4.761 0.000 -0.068) 4.762 5.240 ( 2.347 0.000 0.458) 2.391 5.275 ( -1.116 0.000 0.049) 1.117 5.492 ( 2.237 0.000 -3.126) 3.844 5.519 ( -0.450 0.000 -2.742) 2.778 6.119 ( 11.888 0.000 6.528) 13.563 6.295 ( -5.957 0.000 3.815) 7.074 6.646 ( 8.159 0.000 -5.267) 9.711 6.799 ( -6.319 0.000 -11.961) 13.527 8.990 ( 6.200 0.000 0.992) 6.279 9.081 ( 2.927 0.000 -1.778) 3.425 9.143 ( -3.624 0.000 1.669) 3.990 9.227 ( -6.109 0.000 -0.915) 6.177 9.371 ( 4.678 0.000 3.075) 5.598 9.471 ( -5.438 0.000 5.807) 7.955 9.611 ( 8.114 0.000 -2.471) 8.482 9.793 ( -9.633 0.000 -2.437) 9.936 10.346 ( 0.680 0.000 1.297) 1.464 10.361 ( -0.719 0.000 1.474) 1.640 10.494 ( 0.193 0.000 -2.218) 2.226 10.500 ( -0.296 0.000 -2.068) 2.089 ======================= Grid point 56 (21/48) ======================= q-point: ( 0.00 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 0.000 6.018 18.833) 19.771 0.599 ( 0.000 15.818 11.738) 19.698 0.852 ( 0.000 22.625 15.456) 27.400 1.247 ( 0.000 11.124 -13.659) 17.616 1.375 ( 0.000 6.986 -2.047) 7.280 1.428 ( 0.000 -1.009 -6.135) 6.217 1.440 ( 0.000 1.435 -0.738) 1.614 1.612 ( 0.000 4.899 0.030) 4.899 1.744 ( 0.000 -5.807 -1.969) 6.131 1.867 ( 0.000 3.426 0.496) 3.462 1.970 ( 0.000 -2.158 5.069) 5.510 1.994 ( 0.000 6.975 4.395) 8.244 2.052 ( 0.000 4.133 1.490) 4.393 2.081 ( 0.000 -3.164 -4.592) 5.577 2.124 ( 0.000 1.244 1.372) 1.852 2.172 ( 0.000 1.542 -7.810) 7.961 2.218 ( 0.000 2.394 -3.461) 4.209 2.343 ( 0.000 -1.411 -4.848) 5.049 2.401 ( 0.000 2.234 5.443) 5.883 2.449 ( 0.000 8.238 0.318) 8.245 2.592 ( 0.000 9.389 1.366) 9.487 2.697 ( 0.000 -3.707 -0.748) 3.782 2.712 ( 0.000 3.437 8.125) 8.822 2.851 ( 0.000 -4.025 3.614) 5.410 2.893 ( 0.000 5.234 -1.339) 5.403 3.109 ( 0.000 6.020 -6.445) 8.819 3.262 ( 0.000 6.188 -1.941) 6.485 3.291 ( 0.000 13.469 -1.469) 13.549 3.736 ( 0.000 -4.156 2.432) 4.815 3.897 ( 0.000 -3.930 -2.084) 4.449 3.922 ( 0.000 -1.552 -2.199) 2.692 3.980 ( 0.000 -4.660 -1.246) 4.824 4.071 ( 0.000 7.424 1.856) 7.653 4.111 ( 0.000 11.168 -4.689) 12.113 4.373 ( 0.000 4.431 4.233) 6.128 4.623 ( 0.000 3.868 -2.151) 4.425 4.749 ( 0.000 2.023 4.222) 4.681 4.934 ( 0.000 -4.322 6.619) 7.906 4.989 ( 0.000 -1.039 -2.334) 2.554 5.151 ( 0.000 -6.216 5.281) 8.156 5.201 ( 0.000 -0.324 -0.413) 0.525 5.219 ( 0.000 -3.536 3.635) 5.071 5.275 ( 0.000 -5.204 -1.240) 5.350 5.289 ( 0.000 -1.181 1.392) 1.826 5.382 ( 0.000 -1.717 -2.734) 3.229 5.454 ( 0.000 -4.622 -3.375) 5.723 6.297 ( 0.000 -4.543 1.192) 4.697 6.362 ( 0.000 -3.921 -0.543) 3.958 8.882 ( 0.000 9.236 1.352) 9.335 8.985 ( 0.000 8.945 -1.204) 9.025 9.115 ( 0.000 -1.403 -0.547) 1.506 9.190 ( 0.000 -8.379 -1.278) 8.476 9.553 ( 0.000 4.474 0.812) 4.547 9.669 ( 0.000 12.396 -2.258) 12.600 10.138 ( 0.000 -2.342 1.009) 2.550 10.185 ( 0.000 -4.593 -0.115) 4.595 10.267 ( 0.000 -1.234 1.398) 1.864 10.346 ( 0.000 1.441 -1.066) 1.792 10.385 ( 0.000 -4.477 0.173) 4.481 10.418 ( 0.000 -2.907 -0.625) 2.974 ======================= Grid point 57 (22/48) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 8.153 10.844 5.101) 14.494 0.719 ( 7.409 21.658 3.733) 23.193 1.099 ( 16.973 8.356 16.375) 25.020 1.224 ( -1.763 9.497 -8.979) 13.188 1.348 ( -3.221 9.851 -1.281) 10.443 1.397 ( -0.385 1.190 -9.978) 10.056 1.472 ( 0.635 1.998 -4.159) 4.658 1.601 ( 1.510 3.126 5.321) 6.353 1.751 ( -0.069 -4.525 -0.180) 4.529 1.780 ( -7.310 3.718 2.619) 8.610 1.971 ( -2.483 5.864 4.355) 7.714 2.017 ( 4.528 -2.812 3.381) 6.312 2.030 ( -1.455 0.880 1.004) 1.974 2.058 ( -0.075 1.014 -1.151) 1.536 2.160 ( 0.435 -0.724 -3.116) 3.229 2.190 ( 0.403 4.171 -0.959) 4.298 2.214 ( 1.014 -2.608 -1.469) 3.160 2.321 ( 0.382 2.927 -3.079) 4.265 2.374 ( -5.340 9.960 0.728) 11.324 2.472 ( 4.562 0.545 3.160) 5.577 2.584 ( -0.613 3.067 -2.582) 4.055 2.687 ( -2.227 4.714 2.678) 5.860 2.718 ( -0.070 -1.430 0.600) 1.552 2.760 ( -4.709 9.570 3.308) 11.167 2.809 ( -3.932 -1.504 2.630) 4.963 3.089 ( -2.007 6.405 -6.266) 9.182 3.301 ( 4.706 9.339 -0.979) 10.504 3.368 ( 6.200 9.167 -1.942) 11.236 3.781 ( 3.626 -3.772 2.953) 6.008 3.811 ( -9.084 -2.141 -0.270) 9.337 3.868 ( -5.980 -2.276 -1.478) 6.567 3.994 ( 0.767 -0.402 0.843) 1.209 4.063 ( -2.470 10.222 -2.458) 10.799 4.085 ( 3.381 3.562 -0.560) 4.943 4.410 ( 3.525 3.703 3.670) 6.294 4.625 ( -0.151 2.095 -0.603) 2.185 4.749 ( -0.513 2.392 5.337) 5.871 4.813 ( -1.854 5.281 5.261) 7.681 5.000 ( -0.339 1.071 -2.544) 2.781 5.104 ( 0.746 -2.341 2.643) 3.608 5.200 ( -0.853 -3.582 -0.610) 3.732 5.270 ( -1.351 -3.037 1.404) 3.609 5.308 ( 3.685 -4.190 -4.685) 7.286 5.424 ( 3.755 -2.997 0.077) 4.805 5.489 ( 7.058 -4.818 0.501) 8.560 6.048 ( 39.544 -29.706 -17.414) 52.435 6.319 ( 1.742 -4.629 0.980) 5.043 6.369 ( 0.923 -4.250 -0.401) 4.367 8.904 ( 2.238 8.957 1.285) 9.321 9.008 ( 2.277 8.914 -1.338) 9.297 9.147 ( 2.953 -1.866 -0.595) 3.544 9.195 ( 0.530 -7.466 -0.884) 7.537 9.530 ( -2.196 4.950 0.560) 5.444 9.647 ( -1.977 11.909 -2.296) 12.288 9.904 ( -15.496 5.558 7.231) 17.981 10.100 ( -5.060 -1.713 0.868) 5.413 10.304 ( 0.373 -2.361 0.353) 2.416 10.365 ( -1.310 -3.801 0.636) 4.070 10.416 ( 2.739 -4.460 -3.171) 6.120 10.439 ( 1.502 -2.822 -1.135) 3.392 ======================= Grid point 58 (23/48) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 15.079 7.606 -3.885) 17.330 0.913 ( 11.119 14.961 -0.072) 18.641 1.185 ( -1.613 9.662 -4.298) 10.698 1.242 ( -4.225 4.062 -6.011) 8.395 1.257 ( -0.162 7.759 -4.890) 9.172 1.445 ( -1.095 4.923 -3.718) 6.266 1.575 ( -5.446 0.415 -1.436) 5.647 1.597 ( 7.770 3.355 10.486) 13.475 1.708 ( 8.759 4.333 9.391) 13.553 1.756 ( -0.806 -2.500 -2.003) 3.304 1.882 ( -5.863 3.790 3.991) 8.042 1.985 ( -2.024 0.573 0.802) 2.251 2.027 ( -3.340 1.258 1.114) 3.739 2.064 ( -4.079 5.478 3.374) 7.618 2.144 ( 3.027 -0.166 1.289) 3.294 2.253 ( 0.380 -2.981 4.984) 5.820 2.276 ( 3.689 0.589 -3.564) 5.163 2.327 ( 2.559 5.443 -0.515) 6.037 2.380 ( 9.088 1.015 -3.100) 9.655 2.516 ( -3.962 3.470 1.503) 5.477 2.593 ( 2.713 1.658 1.463) 3.500 2.657 ( 3.275 -1.674 -2.732) 4.582 2.691 ( -1.667 5.312 -0.947) 5.647 2.725 ( -2.243 -0.355 -0.252) 2.285 2.776 ( 2.612 8.898 1.064) 9.334 3.032 ( -3.624 7.549 -5.556) 10.050 3.417 ( 3.100 6.103 -0.425) 6.858 3.503 ( 5.515 5.624 -2.151) 8.165 3.563 ( -12.406 1.376 1.144) 12.534 3.658 ( -11.002 -0.149 -1.771) 11.144 3.858 ( 0.065 2.095 3.283) 3.895 3.986 ( -4.622 10.294 -0.390) 11.291 4.040 ( 5.546 1.936 2.474) 6.373 4.240 ( 10.482 -3.660 -1.769) 11.243 4.500 ( 4.820 1.183 2.290) 5.466 4.583 ( -4.768 -1.747 5.048) 7.160 4.739 ( 0.427 6.633 0.622) 6.675 4.820 ( 1.476 6.250 2.791) 7.002 4.976 ( -2.238 3.195 -1.875) 4.327 5.084 ( -5.973 -0.545 -1.554) 6.196 5.164 ( 0.883 -2.655 0.472) 2.837 5.247 ( -0.643 -3.620 1.335) 3.912 5.376 ( 3.142 -5.468 -4.462) 7.725 5.458 ( 0.757 -4.886 -2.613) 5.593 5.766 ( 16.399 -5.338 6.965) 18.599 6.322 ( -1.832 -4.280 1.403) 4.863 6.428 ( 4.969 -6.227 -1.292) 8.071 6.540 ( 11.660 -24.520 -15.913) 31.471 8.969 ( 4.149 8.096 1.075) 9.160 9.072 ( 3.863 7.881 -1.740) 8.948 9.194 ( 0.502 -3.882 0.919) 4.021 9.229 ( 3.277 -1.727 -1.402) 3.960 9.472 ( -3.258 6.391 0.430) 7.186 9.608 ( -1.208 8.995 -1.745) 9.242 9.648 ( -9.765 5.915 7.824) 13.841 9.964 ( -8.171 -1.224 -1.119) 8.338 10.309 ( 0.244 -2.491 0.955) 2.679 10.343 ( -0.855 -3.247 1.319) 3.607 10.442 ( 0.582 -4.496 -2.693) 5.273 10.461 ( 0.487 -3.282 -1.526) 3.652 ======================= Grid point 59 (24/48) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 10.052 6.326 -2.911) 12.229 1.061 ( 3.495 5.647 -0.874) 6.698 1.142 ( -4.866 5.148 -0.798) 7.129 1.157 ( -2.020 5.760 -0.014) 6.104 1.341 ( 3.196 9.772 -3.358) 10.816 1.377 ( -2.102 8.967 -8.397) 12.463 1.476 ( 2.565 4.342 -7.597) 9.118 1.646 ( -8.496 -0.539 -8.985) 12.377 1.724 ( 2.723 3.448 7.191) 8.427 1.783 ( -2.961 3.417 7.274) 8.565 1.928 ( 3.691 1.119 5.492) 6.711 1.943 ( 0.149 3.306 2.072) 3.905 1.970 ( -0.999 1.264 6.307) 6.509 2.007 ( -0.446 1.435 7.641) 7.787 2.199 ( 2.030 -1.576 3.275) 4.163 2.243 ( -1.329 -1.311 3.838) 4.268 2.323 ( 2.855 2.649 -2.818) 4.807 2.373 ( -1.229 0.578 -2.815) 3.125 2.455 ( 2.251 3.902 -0.754) 4.568 2.530 ( -0.872 3.009 2.129) 3.788 2.630 ( -0.498 3.249 -2.208) 3.960 2.640 ( -0.106 2.069 -0.605) 2.158 2.805 ( 13.930 -0.185 -0.283) 13.934 2.839 ( 6.675 8.954 -2.640) 11.476 2.883 ( 12.403 -1.718 -1.854) 12.658 2.947 ( -4.592 9.260 -4.849) 11.417 3.170 ( -17.547 -1.716 1.230) 17.674 3.263 ( -18.488 -3.618 -1.645) 18.910 3.660 ( 8.195 11.273 -1.000) 13.973 3.670 ( 6.100 7.982 -1.049) 10.100 3.805 ( -4.037 6.286 1.809) 7.687 3.857 ( -7.643 9.655 -0.156) 12.315 4.219 ( 10.597 -1.057 5.744) 12.100 4.426 ( -9.054 -1.983 6.463) 11.299 4.460 ( 9.640 -6.006 -0.216) 11.360 4.572 ( -0.018 -3.803 0.747) 3.876 4.771 ( 2.816 6.995 -2.237) 7.865 4.846 ( -0.895 4.983 0.342) 5.075 4.903 ( -3.213 6.104 -0.865) 6.952 4.948 ( -4.998 5.439 -0.211) 7.389 5.203 ( 2.017 -3.482 0.600) 4.068 5.233 ( -0.974 -3.905 0.539) 4.060 5.431 ( 2.245 -5.708 -3.346) 6.987 5.460 ( -0.646 -5.520 -2.799) 6.223 6.060 ( 12.167 -5.322 5.812) 14.496 6.243 ( -6.312 -4.704 3.388) 8.570 6.540 ( 5.647 -9.407 -4.351) 11.803 6.622 ( -1.449 -15.245 -9.299) 17.916 9.062 ( 4.804 6.081 0.573) 7.771 9.130 ( -0.321 3.078 -1.458) 3.421 9.200 ( 1.970 5.325 1.031) 5.770 9.257 ( -1.492 2.836 -1.144) 3.402 9.433 ( 0.382 5.265 2.450) 5.820 9.494 ( -5.386 2.699 6.029) 8.523 9.647 ( 5.059 3.992 -2.866) 7.053 9.792 ( -8.593 0.186 -2.405) 8.925 10.317 ( 0.518 -2.847 1.332) 3.186 10.328 ( -0.635 -3.024 1.541) 3.453 10.452 ( 0.494 -3.897 -2.106) 4.458 10.461 ( -0.352 -3.525 -1.614) 3.893 ======================= Grid point 63 (25/48) ======================= q-point: ( 0.00 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 0.000 12.629 10.708) 16.558 0.856 ( 0.000 11.868 9.633) 15.285 1.301 ( 0.000 12.055 -1.562) 12.155 1.386 ( 0.000 2.049 -2.774) 3.449 1.417 ( 0.000 1.001 -9.637) 9.689 1.504 ( 0.000 5.271 6.692) 8.519 1.567 ( 0.000 5.298 -6.941) 8.732 1.591 ( 0.000 -4.850 -5.017) 6.978 1.698 ( 0.000 4.517 -3.389) 5.647 1.899 ( 0.000 0.541 1.651) 1.737 1.950 ( 0.000 1.700 2.576) 3.086 1.967 ( 0.000 -6.852 -3.704) 7.789 2.125 ( 0.000 2.862 0.366) 2.885 2.137 ( 0.000 3.942 -2.084) 4.459 2.155 ( 0.000 -1.508 -2.848) 3.222 2.246 ( 0.000 8.545 2.738) 8.973 2.287 ( 0.000 2.447 -2.228) 3.309 2.362 ( 0.000 3.454 -3.477) 4.901 2.492 ( 0.000 5.965 6.394) 8.744 2.625 ( 0.000 -2.602 2.388) 3.532 2.634 ( 0.000 -2.543 8.597) 8.965 2.646 ( 0.000 8.998 1.422) 9.110 2.751 ( 0.000 -4.747 2.854) 5.539 2.845 ( 0.000 6.264 -0.792) 6.314 3.077 ( 0.000 10.637 -0.258) 10.640 3.263 ( 0.000 7.716 -4.217) 8.793 3.485 ( 0.000 14.675 0.197) 14.677 3.633 ( 0.000 17.832 -2.170) 17.964 3.664 ( 0.000 -2.572 2.687) 3.719 3.794 ( 0.000 -5.311 -1.453) 5.506 3.874 ( 0.000 -2.545 -2.242) 3.392 3.898 ( 0.000 -2.192 -0.358) 2.221 4.238 ( 0.000 8.084 1.032) 8.150 4.350 ( 0.000 11.057 -5.520) 12.358 4.475 ( 0.000 4.246 4.553) 6.225 4.655 ( 0.000 -1.600 4.776) 5.037 4.795 ( 0.000 -3.208 0.307) 3.222 4.857 ( 0.000 2.694 1.814) 3.248 4.943 ( 0.000 -3.444 -1.647) 3.817 5.043 ( 0.000 -4.348 2.798) 5.170 5.109 ( 0.000 -9.695 -1.798) 9.860 5.171 ( 0.000 -1.401 2.752) 3.088 5.187 ( 0.000 -2.173 -2.639) 3.418 5.288 ( 0.000 0.923 0.577) 1.089 5.341 ( 0.000 -2.129 -1.285) 2.487 5.348 ( 0.000 -4.360 -2.143) 4.858 6.186 ( 0.000 -5.391 1.461) 5.585 6.255 ( 0.000 -5.915 -0.379) 5.927 9.052 ( 0.000 -3.067 -1.180) 3.286 9.057 ( 0.000 -1.567 -2.349) 2.824 9.135 ( 0.000 12.197 2.208) 12.395 9.271 ( 0.000 14.808 -0.404) 14.813 9.589 ( 0.000 -0.215 4.115) 4.121 9.888 ( 0.000 7.710 -4.343) 8.850 10.064 ( 0.000 -4.551 -0.085) 4.552 10.103 ( 0.000 -3.078 -1.238) 3.318 10.247 ( 0.000 -2.900 1.644) 3.334 10.273 ( 0.000 -2.936 2.092) 3.605 10.312 ( 0.000 -5.132 -1.613) 5.379 10.389 ( 0.000 0.222 -0.013) 0.222 ======================= Grid point 64 (26/48) ======================= q-point: ( 0.14 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 6.301 15.309 2.741) 16.780 0.998 ( 10.199 8.331 10.174) 16.642 1.334 ( -0.970 1.818 -3.931) 4.439 1.363 ( 3.213 11.051 -2.545) 11.786 1.439 ( 1.229 0.220 -7.806) 7.906 1.513 ( -1.147 2.474 1.054) 2.924 1.560 ( -0.128 6.311 -5.281) 8.230 1.644 ( 4.245 -1.702 -2.805) 5.365 1.705 ( 2.236 5.790 1.140) 6.310 1.873 ( -6.710 1.419 5.934) 9.070 1.892 ( 1.351 -1.994 -0.327) 2.430 2.025 ( 3.406 -3.785 -3.381) 6.112 2.073 ( -4.550 -0.083 -1.485) 4.787 2.103 ( -1.757 4.870 0.423) 5.194 2.161 ( -0.814 0.423 1.078) 1.416 2.194 ( -0.577 3.257 -0.679) 3.377 2.297 ( -1.739 4.808 2.577) 5.725 2.396 ( 1.477 4.365 -3.458) 5.762 2.481 ( -0.812 2.400 2.133) 3.313 2.564 ( -3.015 -0.420 0.479) 3.082 2.635 ( -1.880 -3.103 4.138) 5.503 2.658 ( 1.845 8.615 2.715) 9.219 2.710 ( -3.269 -2.456 3.237) 5.215 2.884 ( 3.590 7.382 -0.455) 8.221 3.038 ( -2.649 13.104 0.775) 13.391 3.251 ( -1.159 8.044 -4.253) 9.173 3.535 ( 4.208 12.787 -0.506) 13.471 3.653 ( 1.235 15.286 -2.270) 15.503 3.721 ( 4.728 -1.727 2.857) 5.788 3.782 ( -5.684 0.900 -1.066) 5.853 3.819 ( -4.277 -1.625 -1.165) 4.721 3.895 ( 4.439 -5.679 0.693) 7.242 4.234 ( -0.241 8.517 0.490) 8.534 4.327 ( -1.889 13.138 -4.021) 13.869 4.493 ( 1.665 3.408 4.091) 5.579 4.631 ( -2.192 -1.261 5.473) 6.029 4.834 ( 2.464 1.564 -1.609) 3.332 4.880 ( 2.925 1.184 2.742) 4.181 4.989 ( 1.863 -2.531 -2.120) 3.791 5.056 ( 0.960 -1.871 0.790) 2.246 5.106 ( -0.902 -7.337 -0.607) 7.417 5.153 ( 0.423 -2.661 2.372) 3.590 5.242 ( 1.571 -2.747 -4.602) 5.585 5.341 ( -0.510 -4.810 -1.844) 5.177 5.382 ( 7.090 -4.377 2.404) 8.672 5.588 ( 24.266 -14.783 -3.716) 28.657 6.202 ( 1.477 -5.722 1.191) 6.029 6.256 ( 0.086 -6.043 -0.260) 6.049 9.069 ( 1.642 -2.920 -0.825) 3.450 9.088 ( 2.838 -0.714 -2.219) 3.672 9.152 ( 1.849 11.075 2.047) 11.414 9.285 ( 1.364 14.472 -0.729) 14.555 9.571 ( -1.732 -0.127 4.111) 4.462 9.864 ( -2.348 7.935 -4.116) 9.243 9.984 ( -7.250 1.227 -0.207) 7.356 10.055 ( -4.353 -1.786 0.253) 4.712 10.240 ( -0.549 -4.449 1.055) 4.605 10.267 ( -0.487 -3.336 2.211) 4.032 10.321 ( 0.660 -5.471 -2.008) 5.865 10.383 ( -0.485 -2.032 -0.106) 2.092 ======================= Grid point 65 (27/48) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 11.014 10.855 -4.039) 15.983 1.159 ( 4.429 7.704 2.594) 9.257 1.321 ( -0.025 5.102 -2.657) 5.752 1.356 ( -3.480 5.637 -3.161) 7.340 1.454 ( -1.743 6.773 -5.014) 8.605 1.526 ( 4.733 -2.825 -2.240) 5.950 1.572 ( 0.735 5.311 -4.706) 7.134 1.707 ( -3.913 2.329 -2.920) 5.410 1.734 ( 0.685 2.564 3.784) 4.622 1.818 ( 7.255 4.865 4.394) 9.778 1.902 ( -4.225 -2.309 1.086) 4.935 2.013 ( -0.826 1.215 3.549) 3.841 2.047 ( -1.796 3.375 2.071) 4.348 2.137 ( 3.523 0.619 2.465) 4.344 2.157 ( 3.605 -3.166 1.148) 4.934 2.216 ( 1.069 2.985 1.231) 3.401 2.245 ( -0.556 1.300 0.639) 1.552 2.384 ( -1.865 1.134 -1.664) 2.745 2.474 ( 0.404 2.583 -2.184) 3.407 2.520 ( -1.751 -2.838 2.201) 3.996 2.610 ( 2.833 -2.100 -2.838) 4.526 2.652 ( -2.220 -2.380 1.218) 3.475 2.733 ( 4.759 12.746 3.595) 14.072 2.960 ( 2.767 11.310 -1.182) 11.703 3.002 ( -0.066 12.278 1.827) 12.414 3.219 ( -2.016 9.060 -4.128) 10.158 3.481 ( -12.813 0.841 -2.044) 13.002 3.544 ( -13.734 -1.287 -2.857) 14.087 3.735 ( 6.179 13.795 0.545) 15.126 3.789 ( 5.435 11.918 -1.070) 13.142 3.892 ( 7.629 1.957 5.145) 9.407 4.031 ( 7.387 -3.142 2.553) 8.424 4.245 ( 2.390 5.385 -0.879) 5.957 4.265 ( -4.750 14.308 -3.491) 15.475 4.524 ( 0.590 0.862 3.291) 3.453 4.555 ( -5.505 -0.665 6.220) 8.333 4.881 ( 2.279 4.611 -1.745) 5.431 4.928 ( 1.393 1.788 0.890) 2.435 5.010 ( 0.515 -3.398 -1.885) 3.920 5.070 ( -2.116 0.478 -0.427) 2.211 5.085 ( 1.143 -3.124 0.331) 3.343 5.159 ( -0.374 -4.259 3.590) 5.583 5.251 ( 0.741 -4.129 -6.138) 7.435 5.326 ( -0.922 -6.929 -1.886) 7.240 5.632 ( 15.585 -6.552 4.753) 17.562 6.031 ( 17.331 -21.840 -6.369) 28.599 6.211 ( -1.863 -5.759 1.035) 6.140 6.272 ( 1.959 -7.885 -0.542) 8.143 9.114 ( 2.744 -1.576 -0.058) 3.165 9.153 ( 3.177 4.216 -1.523) 5.494 9.213 ( 4.214 4.589 1.207) 6.347 9.320 ( 1.888 12.440 -1.301) 12.649 9.532 ( -1.640 1.090 4.017) 4.474 9.792 ( -6.087 8.614 -0.109) 10.548 9.828 ( -5.853 7.568 -2.478) 9.883 9.944 ( -6.378 0.433 -0.370) 6.403 10.230 ( -0.355 -5.284 1.065) 5.401 10.255 ( -0.662 -4.295 2.200) 4.871 10.332 ( 0.471 -6.003 -2.165) 6.399 10.373 ( -0.492 -4.752 -0.401) 4.795 ======================= Grid point 66 (28/48) ======================= q-point: ( 0.43 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 7.509 6.867 -5.496) 11.565 1.213 ( 3.839 6.630 -2.675) 8.115 1.240 ( -6.785 5.260 -2.957) 9.080 1.303 ( -3.371 6.885 -0.402) 7.677 1.508 ( 5.530 4.886 -7.389) 10.442 1.561 ( 0.429 4.142 -5.144) 6.619 1.581 ( -0.061 5.162 -5.323) 7.416 1.625 ( -4.782 -0.244 -7.225) 8.668 1.776 ( 3.378 2.633 5.500) 6.971 1.851 ( -1.737 2.760 6.595) 7.357 1.915 ( 2.650 -1.133 2.880) 4.074 1.967 ( -2.893 -0.930 5.587) 6.360 2.015 ( 0.622 2.789 3.939) 4.866 2.095 ( -6.132 4.279 3.563) 8.283 2.169 ( 2.349 -0.747 4.054) 4.745 2.238 ( -3.182 -0.642 3.242) 4.588 2.348 ( 4.820 1.150 -2.820) 5.702 2.369 ( 0.570 0.079 -2.842) 2.900 2.466 ( 2.087 -1.288 1.997) 3.163 2.568 ( -4.298 -0.979 0.466) 4.432 2.690 ( 14.178 1.399 -1.428) 14.319 2.772 ( 9.606 0.593 -0.448) 9.635 2.826 ( 5.189 8.478 2.244) 10.190 2.975 ( 2.143 13.509 -0.982) 13.714 3.029 ( -3.038 3.672 1.672) 5.050 3.164 ( -4.327 9.254 -4.273) 11.073 3.195 ( -9.956 6.122 -2.741) 12.005 3.212 ( -16.899 0.339 -2.882) 17.146 3.875 ( 6.273 12.081 0.762) 13.634 3.944 ( 9.265 13.255 -1.435) 16.236 3.964 ( -1.454 9.998 2.873) 10.504 4.129 ( -8.089 13.710 -2.225) 16.073 4.197 ( 9.535 -0.158 4.793) 10.673 4.359 ( 7.643 -2.635 0.074) 8.085 4.399 ( -9.158 -0.238 6.822) 11.422 4.496 ( -4.477 -3.148 1.963) 5.814 4.920 ( 1.604 5.539 -2.107) 6.140 4.941 ( -0.197 1.879 -1.417) 2.362 5.011 ( 0.060 -0.999 -1.232) 1.588 5.029 ( -1.519 3.443 -1.724) 4.140 5.110 ( 1.383 -3.751 1.844) 4.402 5.139 ( -1.387 -3.450 3.225) 4.922 5.279 ( 1.636 -7.215 -4.155) 8.485 5.306 ( -1.110 -8.186 -2.572) 8.652 5.926 ( 12.743 -6.439 3.915) 14.805 6.123 ( -6.959 -5.968 2.257) 9.442 6.259 ( 6.024 -17.495 -4.837) 19.125 6.305 ( 0.521 -11.861 -2.423) 12.117 9.171 ( 2.564 1.647 0.179) 3.053 9.195 ( 0.550 5.496 -0.493) 5.545 9.299 ( 3.573 0.717 0.176) 3.649 9.339 ( -0.437 5.271 -0.772) 5.346 9.538 ( 2.928 6.836 3.082) 8.050 9.642 ( -7.015 10.186 2.412) 12.601 9.774 ( -0.287 6.960 -3.458) 7.777 9.824 ( -4.939 3.874 -1.764) 6.520 10.230 ( 0.332 -5.447 1.498) 5.659 10.241 ( -0.719 -5.033 1.946) 5.444 10.344 ( 0.788 -6.249 -1.640) 6.509 10.361 ( -0.786 -5.891 -1.029) 6.032 ======================= Grid point 70 (29/48) ======================= q-point: ( 0.00 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 0.000 14.670 3.794) 15.153 1.105 ( 0.000 11.537 1.213) 11.601 1.252 ( 0.000 -9.965 -2.755) 10.339 1.353 ( 0.000 -10.322 -4.080) 11.099 1.427 ( 0.000 0.116 1.093) 1.099 1.444 ( 0.000 -0.604 1.520) 1.636 1.638 ( 0.000 7.182 -0.840) 7.231 1.725 ( 0.000 3.286 -4.890) 5.892 1.777 ( 0.000 1.641 -7.129) 7.315 1.816 ( 0.000 -6.442 -5.542) 8.497 1.966 ( 0.000 2.872 2.891) 4.075 2.051 ( 0.000 -4.933 -0.686) 4.981 2.057 ( 0.000 9.448 -0.058) 9.448 2.178 ( 0.000 -1.129 -4.191) 4.340 2.214 ( 0.000 3.137 -3.859) 4.973 2.279 ( 0.000 -2.971 0.519) 3.016 2.410 ( 0.000 6.683 4.312) 7.953 2.455 ( 0.000 4.142 1.411) 4.376 2.561 ( 0.000 -4.332 4.201) 6.034 2.567 ( 0.000 -3.213 3.986) 5.120 2.607 ( 0.000 3.792 5.522) 6.699 2.659 ( 0.000 -1.921 2.669) 3.288 2.824 ( 0.000 5.976 1.369) 6.131 2.897 ( 0.000 -0.831 0.113) 0.839 3.292 ( 0.000 8.684 -0.276) 8.688 3.374 ( 0.000 1.527 -2.499) 2.929 3.630 ( 0.000 -0.515 1.949) 2.016 3.658 ( 0.000 -2.294 -0.644) 2.382 3.774 ( 0.000 3.784 0.646) 3.839 3.822 ( 0.000 -1.953 -2.202) 2.944 3.955 ( 0.000 8.439 -0.989) 8.496 3.963 ( 0.000 10.714 -1.259) 10.788 4.408 ( 0.000 8.472 1.270) 8.566 4.488 ( 0.000 -0.752 0.155) 0.767 4.498 ( 0.000 -2.096 4.228) 4.719 4.592 ( 0.000 -6.383 1.927) 6.668 4.696 ( 0.000 2.647 0.157) 2.651 4.839 ( 0.000 -6.907 -2.158) 7.236 4.924 ( 0.000 -0.816 1.189) 1.442 4.937 ( 0.000 -4.450 -0.392) 4.467 5.021 ( 0.000 3.761 -4.534) 5.891 5.108 ( 0.000 -4.347 -4.396) 6.182 5.182 ( 0.000 2.836 3.386) 4.417 5.268 ( 0.000 -4.302 0.215) 4.307 5.308 ( 0.000 0.708 0.173) 0.729 5.315 ( 0.000 -0.253 -0.046) 0.257 6.109 ( 0.000 -1.283 1.224) 1.773 6.142 ( 0.000 -4.157 0.318) 4.170 9.009 ( 0.000 -0.565 -1.023) 1.168 9.021 ( 0.000 -1.454 -1.659) 2.206 9.389 ( 0.000 10.487 2.910) 10.883 9.539 ( 0.000 -2.610 4.893) 5.546 9.603 ( 0.000 13.592 -2.569) 13.833 9.871 ( 0.000 -9.815 -4.037) 10.613 10.042 ( 0.000 2.523 -0.074) 2.524 10.063 ( 0.000 -0.753 -0.650) 0.995 10.144 ( 0.000 -2.522 -1.288) 2.832 10.192 ( 0.000 -5.495 -2.191) 5.916 10.313 ( 0.000 3.432 3.434) 4.855 10.374 ( 0.000 -1.921 1.468) 2.418 ======================= Grid point 71 (30/48) ======================= q-point: ( 0.14 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 5.649 16.041 2.296) 17.161 1.159 ( 6.375 7.505 3.524) 10.458 1.303 ( 3.495 -5.289 -3.649) 7.314 1.369 ( 1.677 -12.081 -0.353) 12.202 1.439 ( 1.068 0.802 0.414) 1.399 1.468 ( 2.368 -1.099 0.815) 2.735 1.626 ( -0.013 5.725 -2.989) 6.459 1.722 ( 0.131 -1.165 -2.826) 3.060 1.773 ( 0.701 4.578 -7.431) 8.757 1.878 ( 2.203 -4.174 -3.883) 6.112 1.914 ( -2.402 1.823 1.148) 3.227 1.980 ( -4.741 -1.763 -0.569) 5.090 2.063 ( -0.059 5.656 0.405) 5.671 2.169 ( -0.692 -1.270 -1.975) 2.448 2.221 ( -1.451 3.239 -2.318) 4.239 2.242 ( -0.786 1.012 -1.520) 1.988 2.380 ( -2.577 4.103 4.527) 6.631 2.476 ( -4.895 -3.942 5.415) 8.296 2.485 ( -0.267 3.881 -0.326) 3.904 2.549 ( -3.048 -1.392 2.384) 4.112 2.598 ( 0.397 0.380 3.071) 3.120 2.626 ( -2.623 -1.898 1.593) 3.608 2.868 ( 4.062 7.142 2.424) 8.567 2.952 ( 4.795 -0.685 1.034) 4.952 3.283 ( -0.836 9.095 -0.458) 9.145 3.365 ( -0.777 1.549 -2.722) 3.227 3.674 ( -1.996 1.215 -2.047) 3.106 3.692 ( 1.659 -0.775 0.337) 1.862 3.763 ( -2.942 -0.548 -0.681) 3.070 3.789 ( 4.129 -3.355 1.737) 5.597 3.960 ( 1.878 11.728 -0.069) 11.877 3.985 ( 2.507 10.221 -0.740) 10.550 4.429 ( 1.182 10.516 1.258) 10.656 4.493 ( -0.395 -0.582 1.090) 1.297 4.508 ( 0.735 -2.437 3.838) 4.605 4.664 ( 5.882 -6.509 0.021) 8.773 4.679 ( -1.275 4.345 0.624) 4.571 4.876 ( 0.438 -5.800 -2.445) 6.310 4.927 ( -0.300 -5.319 0.313) 5.337 4.940 ( 2.022 -4.919 -0.100) 5.319 5.060 ( 2.794 5.375 -2.960) 6.742 5.165 ( 3.513 -3.126 -4.493) 6.504 5.216 ( 2.158 3.502 2.325) 4.725 5.289 ( -1.944 0.289 -0.144) 1.971 5.303 ( 5.475 -2.975 1.961) 6.532 5.379 ( 9.242 -6.621 -0.802) 11.397 6.118 ( 0.715 -1.665 1.016) 2.078 6.145 ( 0.071 -3.950 0.276) 3.960 9.034 ( 2.454 -0.249 -0.755) 2.580 9.051 ( 2.917 -1.631 -1.460) 3.647 9.392 ( 0.191 9.794 2.656) 10.150 9.533 ( -1.289 -3.832 3.574) 5.397 9.600 ( 0.487 14.680 -1.538) 14.768 9.856 ( -1.419 -8.791 -3.861) 9.705 10.022 ( -1.881 3.493 0.070) 3.968 10.062 ( -0.163 0.950 -0.883) 1.307 10.133 ( -1.202 -2.909 -1.326) 3.415 10.193 ( -0.053 -6.004 -2.409) 6.470 10.278 ( -3.170 2.739 3.700) 5.589 10.340 ( -3.049 -2.570 1.621) 4.304 ======================= Grid point 72 (31/48) ======================= q-point: ( 0.29 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 4.456 10.969 -2.891) 12.187 1.279 ( 0.557 2.592 -2.072) 3.365 1.357 ( 4.238 -1.567 1.205) 4.677 1.421 ( 3.771 -2.921 1.811) 5.102 1.460 ( 0.269 2.575 -1.493) 2.988 1.525 ( 3.006 -1.587 -1.266) 3.627 1.654 ( -0.761 4.794 -5.143) 7.072 1.757 ( -2.598 -3.585 -4.958) 6.647 1.782 ( 1.710 1.752 -0.248) 2.461 1.789 ( 1.252 1.615 -0.597) 2.129 1.909 ( -1.246 0.510 2.655) 2.976 1.972 ( -0.327 -5.264 1.051) 5.378 2.112 ( 3.173 3.660 -2.499) 5.451 2.162 ( 0.857 1.008 -1.491) 1.994 2.190 ( 1.799 4.149 1.252) 4.692 2.241 ( 1.787 0.976 0.808) 2.190 2.305 ( -5.349 1.642 4.185) 6.988 2.351 ( -6.720 -3.640 3.131) 8.259 2.502 ( 1.257 1.447 1.768) 2.608 2.513 ( 1.920 0.710 -1.780) 2.712 2.583 ( 0.430 -0.311 -0.528) 0.749 2.605 ( -0.719 -2.065 1.751) 2.801 2.967 ( 5.074 8.231 2.813) 10.070 3.058 ( 4.817 -0.308 1.625) 5.093 3.262 ( -1.277 9.382 -1.218) 9.546 3.342 ( -1.718 1.580 -3.551) 4.249 3.500 ( -12.314 1.120 -2.968) 12.716 3.521 ( -13.107 -0.723 -2.810) 13.425 3.895 ( 9.908 1.383 3.764) 10.689 3.943 ( 9.172 -2.764 2.421) 9.881 4.047 ( 5.963 11.502 0.988) 12.994 4.078 ( 7.417 9.589 0.153) 12.124 4.425 ( -2.043 9.159 0.032) 9.384 4.451 ( -3.804 3.000 0.638) 4.886 4.512 ( -0.935 -1.523 3.854) 4.248 4.634 ( -3.847 4.267 1.654) 5.978 4.770 ( 4.176 -4.859 -1.697) 6.628 4.861 ( -0.771 -4.945 -1.423) 5.203 4.909 ( -0.865 -6.972 0.680) 7.059 4.983 ( 0.831 -9.904 -1.446) 10.043 5.101 ( 1.500 6.488 -1.505) 6.827 5.191 ( -0.180 1.482 -1.836) 2.366 5.223 ( -0.529 -0.557 -0.326) 0.834 5.234 ( -2.832 -0.158 -0.035) 2.837 5.544 ( 15.948 -0.268 1.882) 16.060 5.672 ( 16.602 -12.278 -1.759) 20.724 6.118 ( -1.520 -2.244 0.661) 2.789 6.138 ( -0.656 -4.151 0.133) 4.205 9.105 ( 4.522 0.640 -0.197) 4.572 9.134 ( 5.165 -1.889 -1.130) 5.615 9.386 ( -1.323 7.111 1.932) 7.487 9.473 ( -4.392 -0.753 0.754) 4.519 9.642 ( 3.557 11.054 0.591) 11.627 9.830 ( -0.505 -5.251 -3.249) 6.195 9.963 ( -4.180 6.981 0.416) 8.147 10.046 ( -2.557 6.784 -2.564) 7.690 10.100 ( -1.021 -6.480 0.476) 6.577 10.188 ( -0.405 -6.388 -1.694) 6.622 10.211 ( -2.917 -0.203 2.879) 4.103 10.275 ( -2.893 -4.565 1.414) 5.587 ======================= Grid point 73 (32/48) ======================= q-point: ( 0.43 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 5.383 5.822 -6.782) 10.434 1.296 ( 3.618 1.225 -6.345) 7.406 1.359 ( -4.384 5.122 -3.777) 7.727 1.411 ( -4.901 1.955 -3.636) 6.408 1.530 ( 5.293 -0.507 -0.661) 5.358 1.570 ( 1.435 -2.535 -2.446) 3.803 1.607 ( -1.276 2.126 -5.584) 6.109 1.649 ( -4.586 -1.149 -5.094) 6.950 1.851 ( 3.917 3.318 3.499) 6.212 1.882 ( 3.089 0.079 3.680) 4.805 1.907 ( 0.013 0.567 3.891) 3.932 1.936 ( -1.681 -1.994 5.504) 6.091 2.080 ( -0.382 3.752 0.830) 3.861 2.149 ( -0.959 -1.676 0.958) 2.156 2.158 ( -6.343 1.798 2.469) 7.040 2.201 ( -5.523 -2.116 3.234) 6.741 2.360 ( 6.922 1.134 -1.466) 7.166 2.389 ( 7.908 -0.703 0.490) 7.955 2.467 ( -3.470 2.321 1.772) 4.535 2.527 ( -4.392 -2.698 1.576) 5.390 2.712 ( 15.044 1.368 -0.776) 15.126 2.742 ( 13.721 -1.478 -1.059) 13.841 2.992 ( -6.792 4.070 1.911) 8.146 3.036 ( -11.099 -1.051 1.179) 11.211 3.234 ( -1.085 8.124 -2.052) 8.449 3.261 ( -5.634 4.956 -3.097) 8.118 3.295 ( -2.282 2.961 -3.269) 4.966 3.332 ( -3.781 2.288 -2.248) 4.958 4.087 ( 8.126 4.040 2.873) 9.518 4.121 ( 8.727 1.224 1.772) 8.989 4.156 ( 2.656 9.399 3.534) 10.386 4.248 ( 3.870 2.885 2.766) 5.563 4.341 ( -0.814 7.021 -0.018) 7.068 4.394 ( -0.575 5.212 -1.034) 5.345 4.455 ( -4.493 2.033 3.013) 5.779 4.507 ( -8.811 6.700 2.331) 11.312 4.831 ( 2.031 -5.604 -1.473) 6.140 4.855 ( -0.329 -5.930 -1.083) 6.037 4.911 ( 1.455 -9.449 -0.487) 9.573 4.960 ( -2.676 -10.765 -1.102) 11.147 5.130 ( 1.437 5.235 -1.198) 5.559 5.161 ( -1.843 4.450 -0.973) 4.914 5.212 ( 0.148 -1.641 -0.860) 1.859 5.217 ( -0.279 -1.213 -1.228) 1.749 5.845 ( 12.859 -0.084 1.478) 12.944 5.954 ( 10.625 -10.434 -1.434) 14.960 6.040 ( -6.435 -1.349 1.005) 6.651 6.099 ( -4.023 -6.968 -0.545) 8.065 9.209 ( 5.619 2.064 0.220) 5.990 9.247 ( 5.593 -0.960 -1.042) 5.769 9.326 ( -4.273 2.686 1.211) 5.191 9.372 ( -5.447 -1.103 -0.180) 5.561 9.735 ( 5.580 9.932 0.792) 11.419 9.850 ( -1.836 5.513 -1.183) 5.930 9.864 ( -1.002 3.954 -0.469) 4.106 9.952 ( -5.559 4.125 -2.218) 7.269 10.113 ( 1.699 -3.345 1.417) 4.011 10.155 ( -2.283 -1.281 2.251) 3.452 10.198 ( 0.990 -7.390 -1.236) 7.558 10.229 ( -1.906 -6.336 0.117) 6.618 ======================= Grid point 98 (33/48) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 0.000 0.000 17.823) 17.823 0.767 ( 0.000 0.000 -19.345) 19.345 0.824 ( 0.000 0.000 21.512) 21.512 1.178 ( 0.000 0.000 -11.340) 11.340 1.264 ( 0.000 0.000 24.054) 24.054 1.324 ( 0.000 0.000 4.866) 4.866 1.399 ( 0.000 0.000 -3.067) 3.067 1.741 ( 0.000 0.000 -19.561) 19.561 1.768 ( 0.000 0.000 12.931) 12.931 1.840 ( 0.000 0.000 1.409) 1.409 1.889 ( 0.000 0.000 -6.623) 6.623 1.916 ( 0.000 0.000 -1.420) 1.420 1.960 ( 0.000 0.000 1.576) 1.576 2.015 ( 0.000 0.000 -5.430) 5.430 2.120 ( 0.000 0.000 1.111) 1.111 2.152 ( 0.000 0.000 -2.348) 2.348 2.167 ( 0.000 0.000 5.332) 5.332 2.269 ( 0.000 0.000 -5.788) 5.788 2.385 ( 0.000 0.000 3.102) 3.102 2.430 ( 0.000 0.000 -1.524) 1.524 2.523 ( 0.000 0.000 8.269) 8.269 2.664 ( 0.000 0.000 -6.638) 6.638 2.715 ( 0.000 0.000 7.126) 7.126 2.871 ( 0.000 0.000 -9.827) 9.827 2.949 ( 0.000 0.000 2.542) 2.542 2.960 ( 0.000 0.000 1.574) 1.574 3.121 ( 0.000 0.000 -0.204) 0.204 3.142 ( 0.000 0.000 -2.605) 2.605 3.841 ( 0.000 0.000 3.122) 3.122 3.909 ( 0.000 0.000 -3.871) 3.871 3.931 ( 0.000 0.000 0.702) 0.702 3.941 ( 0.000 0.000 -0.282) 0.282 4.006 ( 0.000 0.000 0.809) 0.809 4.015 ( 0.000 0.000 -0.494) 0.494 4.410 ( 0.000 0.000 5.217) 5.217 4.500 ( 0.000 0.000 -4.504) 4.504 4.818 ( 0.000 0.000 5.856) 5.856 4.921 ( 0.000 0.000 -5.193) 5.193 5.117 ( 0.000 0.000 8.249) 8.249 5.215 ( 0.000 0.000 -0.032) 0.032 5.227 ( 0.000 0.000 0.554) 0.554 5.269 ( 0.000 0.000 -6.035) 6.035 5.341 ( 0.000 0.000 3.161) 3.161 5.358 ( 0.000 0.000 -0.369) 0.369 5.375 ( 0.000 0.000 -0.601) 0.601 5.427 ( 0.000 0.000 -4.759) 4.759 6.371 ( 0.000 0.000 1.282) 1.282 6.392 ( 0.000 0.000 -0.959) 0.959 8.811 ( 0.000 0.000 2.042) 2.042 8.849 ( 0.000 0.000 -2.056) 2.056 9.230 ( 0.000 0.000 4.291) 4.291 9.315 ( 0.000 0.000 -4.835) 4.835 9.419 ( 0.000 0.000 0.009) 0.009 9.419 ( 0.000 0.000 -0.010) 0.010 10.193 ( 0.000 0.000 1.930) 1.930 10.227 ( 0.000 0.000 -1.775) 1.775 10.303 ( 0.000 0.000 1.133) 1.133 10.320 ( 0.000 0.000 -0.695) 0.695 10.438 ( 0.000 0.000 0.369) 0.369 10.447 ( 0.000 0.000 -0.539) 0.539 ======================= Grid point 99 (34/48) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 6.597 0.000 14.266) 15.717 0.652 ( -5.986 0.000 22.664) 23.441 0.784 ( 1.855 0.000 -16.934) 17.035 1.054 ( -7.769 0.000 -20.321) 21.756 1.298 ( -2.683 0.000 5.198) 5.849 1.380 ( -2.029 0.000 -3.532) 4.073 1.529 ( 18.458 0.000 22.358) 28.993 1.771 ( -4.110 0.000 1.263) 4.299 1.784 ( 1.542 0.000 11.709) 11.811 1.806 ( -1.957 0.000 -2.505) 3.179 1.918 ( 0.204 0.000 -0.948) 0.970 1.956 ( 7.947 0.000 -15.927) 17.799 1.973 ( 0.746 0.000 0.559) 0.932 2.008 ( -0.758 0.000 -4.392) 4.457 2.115 ( -2.069 0.000 1.891) 2.803 2.147 ( 2.070 0.000 -0.863) 2.243 2.225 ( 3.867 0.000 0.379) 3.885 2.262 ( 3.790 0.000 -2.992) 4.829 2.300 ( -6.039 0.000 6.732) 9.044 2.415 ( -2.135 0.000 -5.301) 5.715 2.559 ( 2.381 0.000 5.702) 6.179 2.656 ( -0.720 0.000 -4.272) 4.332 2.696 ( -1.779 0.000 6.806) 7.034 2.832 ( -8.194 0.000 4.878) 9.536 2.849 ( -2.091 0.000 -9.741) 9.963 2.882 ( -6.751 0.000 -0.357) 6.760 3.187 ( 6.450 0.000 1.019) 6.530 3.225 ( 7.050 0.000 -3.028) 7.673 3.857 ( -5.828 0.000 1.685) 6.067 3.885 ( -6.332 0.000 -1.146) 6.435 3.908 ( -2.175 0.000 1.253) 2.510 3.927 ( -1.629 0.000 -0.838) 1.832 3.951 ( 1.849 0.000 4.109) 4.506 4.032 ( 5.767 0.000 -4.625) 7.392 4.444 ( 3.222 0.000 4.610) 5.624 4.524 ( 2.299 0.000 -4.097) 4.698 4.818 ( 0.010 0.000 5.520) 5.520 4.914 ( -0.701 0.000 -4.814) 4.864 4.966 ( -6.673 0.000 11.797) 13.553 5.145 ( -5.181 0.000 -6.412) 8.244 5.205 ( 0.354 0.000 2.408) 2.434 5.262 ( -0.283 0.000 -3.410) 3.421 5.361 ( 1.747 0.000 2.592) 3.126 5.422 ( 1.483 0.000 -3.638) 3.929 5.638 ( 20.207 0.000 10.164) 22.619 5.921 ( 31.831 0.000 -22.383) 38.913 6.389 ( 1.501 0.000 1.056) 1.835 6.406 ( 1.535 0.000 -0.778) 1.721 8.836 ( 2.519 0.000 2.047) 3.246 8.875 ( 2.547 0.000 -2.088) 3.294 9.255 ( 2.537 0.000 4.014) 4.749 9.336 ( 2.132 0.000 -4.642) 5.108 9.380 ( -3.435 0.000 0.879) 3.545 9.396 ( -2.689 0.000 -0.854) 2.822 10.033 ( -11.986 0.000 7.088) 13.925 10.114 ( -7.820 0.000 -2.058) 8.086 10.340 ( 1.451 0.000 1.382) 2.004 10.384 ( 2.927 0.000 -3.505) 4.566 10.426 ( -0.640 0.000 1.130) 1.298 10.452 ( 0.211 0.000 -1.520) 1.535 ======================= Grid point 100 (35/48) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 10.833 0.000 7.716) 13.300 0.757 ( 14.102 0.000 8.629) 16.532 0.848 ( 4.770 0.000 -11.068) 12.052 1.000 ( 3.241 0.000 -15.794) 16.123 1.219 ( -5.188 0.000 5.244) 7.376 1.311 ( -5.058 0.000 -4.680) 6.891 1.597 ( -11.233 0.000 4.560) 12.123 1.699 ( -8.654 0.000 -6.256) 10.678 1.820 ( 1.657 0.000 9.147) 9.296 1.892 ( 15.497 0.000 15.468) 21.896 1.906 ( -1.948 0.000 1.883) 2.709 1.967 ( -2.151 0.000 -0.169) 2.158 1.977 ( -1.858 0.000 -3.182) 3.685 2.087 ( 1.008 0.000 3.604) 3.743 2.110 ( 5.589 0.000 -7.024) 8.976 2.194 ( 4.016 0.000 -6.477) 7.621 2.222 ( -0.216 0.000 8.305) 8.308 2.374 ( -1.326 0.000 -7.005) 7.130 2.395 ( 5.541 0.000 2.408) 6.042 2.411 ( 12.952 0.000 0.312) 12.956 2.588 ( 0.384 0.000 2.560) 2.589 2.653 ( 1.896 0.000 -3.508) 3.987 2.655 ( -1.904 0.000 5.018) 5.367 2.699 ( -4.011 0.000 2.408) 4.678 2.739 ( -6.089 0.000 -2.001) 6.409 2.791 ( -3.695 0.000 -9.133) 9.852 3.348 ( 8.902 0.000 1.410) 9.013 3.387 ( 8.454 0.000 -2.708) 8.877 3.603 ( -16.586 0.000 2.375) 16.755 3.643 ( -15.917 0.000 -1.962) 16.037 3.846 ( -4.047 0.000 1.633) 4.364 3.870 ( -4.127 0.000 -1.035) 4.255 4.119 ( 11.442 0.000 6.211) 13.019 4.225 ( 12.339 0.000 -5.133) 13.364 4.530 ( 4.974 0.000 2.853) 5.734 4.583 ( 3.310 0.000 -2.963) 4.442 4.818 ( -0.022 0.000 4.325) 4.325 4.826 ( -8.378 0.000 11.406) 14.152 4.891 ( -1.699 0.000 -3.494) 3.885 5.004 ( -9.339 0.000 -7.309) 11.859 5.221 ( 1.341 0.000 2.037) 2.439 5.265 ( 0.351 0.000 -2.667) 2.690 5.405 ( 2.499 0.000 1.140) 2.747 5.452 ( 1.373 0.000 -3.426) 3.691 6.033 ( 16.984 0.000 15.242) 22.820 6.375 ( 10.382 0.000 -17.282) 20.161 6.420 ( 4.036 0.000 -3.208) 5.156 6.460 ( 3.764 0.000 -3.099) 4.875 8.909 ( 4.651 0.000 2.021) 5.071 8.948 ( 4.629 0.000 -2.158) 5.107 9.288 ( -5.543 0.000 1.591) 5.767 9.317 ( -5.082 0.000 -1.472) 5.290 9.330 ( 4.852 0.000 3.710) 6.108 9.405 ( 4.868 0.000 -4.277) 6.480 9.801 ( -10.759 0.000 9.227) 14.174 9.928 ( -10.230 0.000 -4.769) 11.287 10.364 ( 0.925 0.000 2.324) 2.501 10.405 ( -0.278 0.000 0.618) 0.677 10.429 ( 0.784 0.000 -2.302) 2.432 10.457 ( 0.221 0.000 -2.335) 2.346 ======================= Grid point 101 (36/48) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 11.183 0.000 2.828) 11.535 0.978 ( 8.183 0.000 -5.568) 9.897 1.061 ( 14.155 0.000 3.308) 14.537 1.091 ( -7.500 0.000 3.883) 8.445 1.169 ( -9.098 0.000 -4.712) 10.246 1.179 ( 13.477 0.000 -8.570) 15.971 1.340 ( -13.373 0.000 4.630) 14.152 1.471 ( -13.555 0.000 -8.957) 16.247 1.830 ( -0.265 0.000 6.242) 6.248 1.853 ( -2.646 0.000 3.709) 4.556 1.928 ( 0.115 0.000 1.565) 1.570 1.949 ( -1.420 0.000 -0.971) 1.720 2.121 ( 5.569 0.000 6.958) 8.912 2.132 ( 2.910 0.000 7.056) 7.632 2.221 ( 5.521 0.000 -2.337) 5.995 2.277 ( 4.251 0.000 4.629) 6.285 2.280 ( 1.801 0.000 -5.079) 5.389 2.348 ( -2.232 0.000 -1.552) 2.718 2.404 ( 0.434 0.000 4.977) 4.996 2.498 ( -5.556 0.000 -3.658) 6.652 2.599 ( -0.215 0.000 0.524) 0.566 2.620 ( -2.320 0.000 -0.710) 2.426 2.645 ( 1.467 0.000 -1.334) 1.983 2.708 ( -4.237 0.000 -7.110) 8.276 2.818 ( 15.240 0.000 1.025) 15.275 2.861 ( 14.212 0.000 -3.419) 14.618 3.247 ( -17.138 0.000 2.634) 17.339 3.290 ( -18.059 0.000 -2.070) 18.177 3.515 ( 6.831 0.000 0.533) 6.852 3.536 ( 5.357 0.000 -1.840) 5.665 3.756 ( -3.904 0.000 1.491) 4.179 3.772 ( -4.855 0.000 -0.302) 4.864 4.369 ( 13.015 0.000 8.085) 15.322 4.496 ( 13.925 0.000 -5.347) 14.917 4.619 ( 3.271 0.000 0.467) 3.304 4.624 ( -11.400 0.000 9.712) 14.976 4.637 ( 1.447 0.000 -1.430) 2.034 4.777 ( -13.035 0.000 -6.424) 14.532 4.821 ( 0.536 0.000 2.137) 2.203 4.849 ( -2.161 0.000 -0.982) 2.374 5.250 ( 1.333 0.000 0.751) 1.530 5.267 ( -0.296 0.000 -0.914) 0.960 5.450 ( 1.749 0.000 -0.746) 1.901 5.468 ( 0.031 0.000 -2.365) 2.365 6.284 ( 8.375 0.000 11.498) 14.225 6.387 ( -2.459 0.000 5.714) 6.220 6.526 ( 3.074 0.000 -7.678) 8.271 6.545 ( 1.972 0.000 -13.734) 13.875 9.014 ( 5.565 0.000 1.680) 5.813 9.048 ( 4.443 0.000 -1.910) 4.836 9.174 ( -4.898 0.000 1.748) 5.200 9.204 ( -5.718 0.000 -1.539) 5.922 9.445 ( 6.567 0.000 4.725) 8.090 9.526 ( 5.803 0.000 -3.310) 6.681 9.615 ( -6.508 0.000 5.962) 8.826 9.724 ( -9.807 0.000 -5.164) 11.083 10.380 ( 0.794 0.000 2.320) 2.452 10.395 ( -0.651 0.000 1.907) 2.015 10.444 ( 0.731 0.000 -2.531) 2.634 10.456 ( -0.342 0.000 -2.589) 2.612 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.000 20.655 9.369) 22.681 0.826 ( 0.000 1.802 17.364) 17.457 0.991 ( 0.000 16.259 -11.994) 20.204 1.160 ( 0.000 0.857 -10.031) 10.067 1.258 ( 0.000 0.503 13.947) 13.956 1.409 ( 0.000 0.958 -2.900) 3.054 1.439 ( 0.000 7.420 6.163) 9.646 1.649 ( 0.000 -6.891 -9.640) 11.849 1.692 ( 0.000 -1.724 7.123) 7.329 1.879 ( 0.000 2.593 -14.531) 14.760 1.918 ( 0.000 1.746 5.058) 5.351 2.022 ( 0.000 3.690 1.858) 4.131 2.025 ( 0.000 0.104 -5.547) 5.548 2.044 ( 0.000 4.923 -0.645) 4.966 2.110 ( 0.000 -0.404 3.542) 3.564 2.168 ( 0.000 2.053 -2.909) 3.560 2.180 ( 0.000 3.024 4.495) 5.417 2.264 ( 0.000 0.951 -4.384) 4.486 2.493 ( 0.000 8.995 3.432) 9.628 2.503 ( 0.000 3.825 4.161) 5.652 2.595 ( 0.000 8.586 0.153) 8.587 2.647 ( 0.000 -0.831 -4.116) 4.199 2.846 ( 0.000 9.093 6.295) 11.059 2.900 ( 0.000 -2.903 1.548) 3.290 2.903 ( 0.000 -3.770 1.261) 3.976 2.973 ( 0.000 7.709 -7.580) 10.811 3.236 ( 0.000 9.133 -0.318) 9.138 3.256 ( 0.000 12.042 -2.081) 12.221 3.796 ( 0.000 -3.350 3.999) 5.217 3.860 ( 0.000 -3.960 -2.392) 4.627 3.894 ( 0.000 -2.570 -0.508) 2.619 3.919 ( 0.000 -2.377 -3.554) 4.275 4.093 ( 0.000 7.223 0.533) 7.242 4.095 ( 0.000 6.747 0.567) 6.770 4.466 ( 0.000 4.837 5.529) 7.346 4.560 ( 0.000 5.123 -4.543) 6.847 4.836 ( 0.000 0.991 5.212) 5.305 4.926 ( 0.000 0.056 -4.461) 4.461 5.065 ( 0.000 -5.113 7.496) 9.074 5.177 ( 0.000 -4.060 -3.486) 5.351 5.204 ( 0.000 -2.829 1.508) 3.206 5.232 ( 0.000 -3.346 -2.563) 4.215 5.288 ( 0.000 -4.815 3.923) 6.211 5.319 ( 0.000 -1.990 1.638) 2.577 5.337 ( 0.000 -1.595 -1.770) 2.383 5.377 ( 0.000 -4.022 -4.627) 6.131 6.323 ( 0.000 -4.259 1.475) 4.507 6.347 ( 0.000 -4.018 -1.101) 4.166 8.915 ( 0.000 9.330 2.180) 9.581 8.955 ( 0.000 9.159 -2.082) 9.393 9.125 ( 0.000 -4.494 1.454) 4.723 9.159 ( 0.000 -7.127 -2.017) 7.407 9.578 ( 0.000 8.407 1.939) 8.627 9.621 ( 0.000 10.851 -2.691) 11.180 10.159 ( 0.000 -3.425 1.149) 3.612 10.177 ( 0.000 -4.543 -0.787) 4.611 10.297 ( 0.000 -0.103 1.783) 1.786 10.326 ( 0.000 0.719 -1.294) 1.480 10.391 ( 0.000 -4.170 0.506) 4.201 10.404 ( 0.000 -3.460 -0.862) 3.566 ======================= Grid point 106 (38/48) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -4.120 4.697 18.851) 19.859 0.809 ( 4.028 21.046 7.439) 22.683 0.998 ( 1.432 14.179 -12.368) 18.870 1.068 ( -6.211 4.411 -17.691) 19.261 1.349 ( -0.902 3.609 3.627) 5.195 1.410 ( -0.429 2.315 -2.843) 3.691 1.525 ( 11.513 -0.706 15.458) 19.287 1.700 ( 2.340 -6.032 -3.230) 7.232 1.723 ( 2.984 0.427 6.416) 7.088 1.860 ( -3.685 3.453 3.497) 6.143 1.954 ( 4.258 -1.284 -7.504) 8.723 2.004 ( -1.281 2.209 -4.758) 5.399 2.033 ( -0.625 4.888 1.341) 5.107 2.056 ( 1.698 3.675 -2.902) 4.981 2.123 ( 1.859 -1.742 4.174) 4.890 2.183 ( 0.177 5.942 -0.565) 5.971 2.197 ( 3.260 -1.735 -0.237) 3.701 2.241 ( 0.886 0.597 -3.793) 3.940 2.422 ( -4.583 8.363 4.754) 10.656 2.517 ( -3.260 5.875 -4.888) 8.309 2.568 ( 1.208 2.867 6.179) 6.918 2.664 ( 0.374 3.948 -3.970) 5.611 2.795 ( -6.846 -3.062 4.663) 8.831 2.830 ( -1.701 10.395 5.089) 11.698 2.836 ( -5.838 -3.399 -0.183) 6.758 2.953 ( -1.713 8.565 -7.817) 11.722 3.294 ( 5.645 9.443 0.661) 11.022 3.325 ( 6.039 9.771 -2.430) 11.741 3.813 ( -7.424 -2.923 0.602) 8.001 3.829 ( -6.541 -3.434 -0.470) 7.402 3.865 ( 5.132 -2.458 3.854) 6.872 3.953 ( 5.058 -2.263 -4.771) 7.312 4.056 ( -2.329 7.972 1.331) 8.412 4.077 ( -0.664 6.628 -0.752) 6.703 4.491 ( 2.429 4.132 4.907) 6.860 4.575 ( 1.457 4.382 -4.075) 6.159 4.850 ( 1.118 2.016 5.130) 5.624 4.934 ( 0.238 1.335 -3.053) 3.340 4.967 ( -5.210 0.354 9.030) 10.432 5.132 ( -4.478 -1.226 -5.709) 7.358 5.167 ( 0.395 -3.539 1.337) 3.804 5.215 ( 0.198 -4.514 -3.263) 5.574 5.317 ( 1.008 -3.825 3.047) 4.993 5.380 ( 0.804 -3.684 -3.667) 5.260 5.567 ( 18.366 -5.992 7.533) 20.735 5.756 ( 28.497 -12.706 -13.506) 33.999 6.339 ( 1.409 -4.435 1.158) 4.795 6.358 ( 1.091 -4.286 -0.826) 4.499 8.936 ( 2.105 8.946 2.120) 9.432 8.976 ( 2.080 8.861 -2.144) 9.351 9.151 ( 2.523 -4.318 0.979) 5.096 9.174 ( 1.501 -6.494 -1.356) 6.802 9.553 ( -2.397 8.564 1.880) 9.089 9.597 ( -2.250 10.710 -2.840) 11.306 10.021 ( -10.598 -0.990 5.351) 11.914 10.092 ( -7.254 -2.119 -2.217) 7.876 10.321 ( 1.045 -1.648 1.560) 2.498 10.359 ( 1.723 -2.061 -2.451) 3.637 10.385 ( -0.175 -3.595 1.229) 3.804 10.413 ( 0.689 -3.125 -1.649) 3.600 ======================= Grid point 107 (39/48) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 8.763 5.319 8.582) 13.369 0.926 ( 5.624 12.368 -0.962) 13.621 1.015 ( 3.451 9.031 -9.947) 13.871 1.064 ( 5.167 12.304 -7.726) 15.420 1.287 ( -4.317 5.435 3.711) 7.870 1.365 ( -3.570 4.353 -4.626) 7.287 1.593 ( -7.310 -0.714 3.092) 7.969 1.668 ( -5.782 -2.412 -4.531) 7.732 1.809 ( 1.721 0.004 8.529) 8.701 1.877 ( 7.364 -0.502 5.126) 8.987 1.936 ( -1.061 0.800 2.670) 2.982 1.994 ( -1.156 1.622 -0.282) 2.011 2.057 ( 0.820 6.792 2.184) 7.181 2.117 ( 6.183 1.937 -3.863) 7.543 2.134 ( -0.877 3.214 4.034) 5.232 2.215 ( 2.128 1.350 -3.815) 4.572 2.323 ( 4.910 -5.218 1.963) 7.429 2.349 ( 2.046 0.208 0.975) 2.276 2.355 ( 6.538 5.225 2.885) 8.853 2.476 ( 2.465 4.821 -6.841) 8.725 2.588 ( 0.422 2.576 2.894) 3.897 2.656 ( -1.926 3.747 -3.305) 5.355 2.683 ( -3.005 -0.809 2.660) 4.094 2.716 ( -3.877 -0.301 -0.958) 4.005 2.811 ( -0.192 10.884 3.577) 11.458 2.911 ( -2.428 9.635 -6.910) 12.103 3.421 ( 3.751 5.332 1.110) 6.613 3.457 ( 4.249 5.378 -2.614) 7.335 3.591 ( -11.146 0.720 1.786) 11.311 3.624 ( -10.862 0.004 -1.866) 11.021 3.919 ( -2.252 5.336 3.054) 6.548 3.964 ( -4.222 8.319 -1.869) 9.514 4.110 ( 9.495 -0.342 4.635) 10.571 4.190 ( 11.012 -2.365 -3.761) 11.874 4.552 ( 3.197 1.919 3.224) 4.929 4.606 ( 0.953 1.654 -2.123) 2.856 4.847 ( -5.958 2.197 9.675) 11.573 4.874 ( 0.447 4.427 3.176) 5.466 4.932 ( -1.182 3.487 -2.840) 4.649 5.013 ( -7.154 0.689 -6.881) 9.950 5.186 ( 1.492 -3.282 1.782) 4.022 5.229 ( 0.712 -3.261 -2.886) 4.412 5.347 ( 1.932 -5.412 1.730) 6.001 5.399 ( 0.873 -4.819 -3.495) 6.016 5.942 ( 16.977 -8.021 12.529) 22.573 6.217 ( 15.993 -14.068 -17.377) 27.489 6.358 ( 0.155 -4.981 1.995) 5.368 6.396 ( 2.574 -5.558 -2.067) 6.465 8.997 ( 3.827 7.770 1.899) 8.867 9.035 ( 3.620 7.540 -2.210) 8.651 9.208 ( 1.828 -3.584 0.498) 4.054 9.214 ( 2.812 -2.953 -0.363) 4.094 9.497 ( -2.462 8.379 2.265) 9.022 9.551 ( -1.498 9.311 -3.429) 10.035 9.803 ( -10.516 0.695 7.844) 13.137 9.916 ( -9.705 -0.899 -4.441) 10.710 10.337 ( 0.627 -2.533 2.071) 3.331 10.372 ( -0.111 -3.001 0.582) 3.059 10.392 ( 0.712 -3.367 -1.281) 3.672 10.424 ( 0.276 -2.907 -2.371) 3.762 ======================= Grid point 108 (40/48) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 9.857 3.221 1.911) 10.544 1.027 ( 6.799 4.015 -4.188) 8.938 1.112 ( -2.253 5.347 0.635) 5.837 1.168 ( -2.147 3.989 -3.292) 5.600 1.237 ( 5.857 9.524 -0.032) 11.180 1.302 ( 1.615 8.549 -4.400) 9.750 1.408 ( -8.326 5.300 1.464) 9.978 1.494 ( -10.378 1.964 -7.027) 12.686 1.854 ( 2.232 1.154 5.893) 6.406 1.894 ( -1.836 3.194 3.521) 5.096 1.943 ( 0.214 -0.549 -0.796) 0.990 1.958 ( -1.791 2.549 -0.467) 3.150 2.129 ( 1.444 -0.147 7.466) 7.606 2.141 ( 2.490 2.010 6.637) 7.368 2.231 ( 3.887 1.031 -2.045) 4.512 2.251 ( 1.523 -1.357 -3.882) 4.385 2.337 ( 0.464 -2.582 4.239) 4.985 2.344 ( 0.486 -0.800 1.093) 1.439 2.448 ( -0.974 7.381 0.631) 7.471 2.521 ( -5.927 4.113 -4.991) 8.772 2.606 ( 4.630 3.049 2.904) 6.258 2.651 ( -0.163 6.221 -0.273) 6.229 2.764 ( 8.142 3.555 -2.724) 9.292 2.788 ( 9.114 0.921 -3.639) 9.856 2.846 ( 6.284 6.889 -0.127) 9.325 2.876 ( 2.758 7.048 -2.627) 8.011 3.197 ( -17.053 -3.616 1.719) 17.517 3.230 ( -17.686 -4.026 -1.866) 18.234 3.647 ( 7.126 10.525 -0.223) 12.712 3.653 ( 6.309 9.913 -0.743) 11.774 3.836 ( -4.789 6.875 1.391) 8.493 3.852 ( -6.136 7.995 -0.496) 10.090 4.339 ( 12.048 -2.381 6.547) 13.917 4.429 ( 11.577 -4.581 -3.114) 12.834 4.551 ( -7.346 -2.965 4.920) 9.325 4.584 ( -2.140 -2.903 0.268) 3.616 4.757 ( -0.966 7.209 1.627) 7.454 4.818 ( -6.694 4.636 -3.331) 8.798 4.903 ( 0.688 5.782 0.717) 5.867 4.927 ( -1.671 5.138 -1.742) 5.677 5.217 ( 1.353 -3.012 0.932) 3.431 5.234 ( -0.274 -2.895 -0.647) 2.979 5.386 ( 1.728 -6.067 -0.725) 6.350 5.407 ( -0.261 -5.724 -2.552) 6.272 6.205 ( 9.281 -7.164 10.033) 15.431 6.325 ( -3.061 -5.632 5.072) 8.174 6.418 ( 4.290 -11.037 -11.690) 16.640 6.440 ( 1.233 -7.811 -6.245) 10.077 9.078 ( 3.801 5.303 1.188) 6.632 9.103 ( 2.177 4.359 -1.504) 5.099 9.218 ( -0.263 3.926 1.005) 4.061 9.237 ( -1.074 2.981 -1.052) 3.339 9.496 ( 3.161 4.698 4.295) 7.107 9.576 ( 3.949 4.724 -3.891) 7.283 9.618 ( -7.215 0.870 6.207) 9.557 9.725 ( -8.989 0.448 -4.983) 10.287 10.350 ( 0.734 -2.855 2.213) 3.686 10.364 ( -0.598 -2.891 1.932) 3.528 10.408 ( 0.833 -3.395 -2.185) 4.122 10.422 ( -0.493 -3.176 -2.462) 4.049 ======================= Grid point 112 (41/48) ======================= q-point: ( 0.00 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 0.000 6.112 13.494) 14.814 1.034 ( 0.000 6.566 6.539) 9.267 1.211 ( 0.000 1.072 -7.847) 7.920 1.278 ( 0.000 7.312 -8.595) 11.285 1.346 ( 0.000 8.635 3.822) 9.443 1.448 ( 0.000 2.761 -6.256) 6.838 1.524 ( 0.000 -2.758 -1.046) 2.950 1.551 ( 0.000 2.876 -2.620) 3.890 1.720 ( 0.000 1.042 7.744) 7.814 1.870 ( 0.000 -5.112 -7.233) 8.857 1.937 ( 0.000 3.852 4.166) 5.673 2.035 ( 0.000 -1.229 4.576) 4.738 2.044 ( 0.000 2.861 -6.798) 7.376 2.107 ( 0.000 -0.527 -3.527) 3.566 2.134 ( 0.000 2.295 2.004) 3.047 2.200 ( 0.000 3.244 -4.830) 5.819 2.309 ( 0.000 7.679 3.504) 8.441 2.350 ( 0.000 5.557 -0.742) 5.606 2.595 ( 0.000 5.327 4.398) 6.908 2.643 ( 0.000 2.922 -0.832) 3.038 2.711 ( 0.000 8.046 5.178) 9.568 2.754 ( 0.000 -1.904 3.337) 3.843 2.788 ( 0.000 -6.401 0.865) 6.459 2.809 ( 0.000 3.206 -3.106) 4.464 3.096 ( 0.000 11.546 2.820) 11.886 3.173 ( 0.000 9.825 -5.143) 11.089 3.508 ( 0.000 15.410 2.644) 15.636 3.574 ( 0.000 16.798 -4.034) 17.276 3.727 ( 0.000 -2.959 3.739) 4.769 3.773 ( 0.000 -3.582 -1.260) 3.797 3.842 ( 0.000 -1.855 -0.713) 1.987 3.865 ( 0.000 -1.994 -2.755) 3.401 4.256 ( 0.000 8.478 1.004) 8.537 4.281 ( 0.000 10.047 -2.135) 10.271 4.576 ( 0.000 4.533 6.090) 7.591 4.672 ( 0.000 3.960 -3.506) 5.289 4.823 ( 0.000 -3.058 3.867) 4.930 4.896 ( 0.000 -3.395 -3.560) 4.919 4.936 ( 0.000 -5.485 5.957) 8.097 5.045 ( 0.000 -8.016 -5.329) 9.626 5.092 ( 0.000 -6.527 2.423) 6.962 5.135 ( 0.000 -5.537 -2.583) 6.110 5.232 ( 0.000 -1.233 3.645) 3.848 5.296 ( 0.000 -2.458 -3.282) 4.100 5.301 ( 0.000 0.304 0.859) 0.912 5.319 ( 0.000 -0.645 -1.148) 1.317 6.216 ( 0.000 -5.330 1.695) 5.593 6.242 ( 0.000 -5.530 -1.073) 5.633 9.029 ( 0.000 -1.988 -0.601) 2.077 9.032 ( 0.000 -2.715 -0.852) 2.845 9.184 ( 0.000 13.073 3.110) 13.438 9.240 ( 0.000 14.178 -2.736) 14.439 9.685 ( 0.000 1.632 5.943) 6.163 9.793 ( 0.000 4.755 -5.844) 7.534 10.066 ( 0.000 -4.357 0.422) 4.378 10.080 ( 0.000 -3.697 -1.097) 3.857 10.267 ( 0.000 -5.721 0.955) 5.800 10.286 ( 0.000 -5.457 -1.224) 5.592 10.326 ( 0.000 1.143 3.101) 3.305 10.372 ( 0.000 1.094 -1.807) 2.112 ======================= Grid point 113 (42/48) ======================= q-point: ( 0.14 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -0.241 10.678 11.475) 15.677 1.071 ( 0.086 5.583 -8.293) 9.997 1.223 ( 3.114 10.576 2.135) 11.230 1.326 ( 1.348 9.592 -6.562) 11.700 1.407 ( 4.583 2.558 4.700) 7.045 1.468 ( 1.101 4.105 -2.627) 4.997 1.518 ( -1.829 0.450 -0.261) 1.902 1.575 ( 4.592 -4.773 -5.081) 8.348 1.775 ( 5.384 0.176 6.570) 8.496 1.890 ( 3.419 -3.762 -3.034) 5.920 1.929 ( -4.481 1.868 1.313) 5.029 2.010 ( -2.540 0.014 -4.309) 5.002 2.027 ( 0.667 -2.618 4.204) 4.997 2.089 ( 0.587 1.580 -1.646) 2.356 2.171 ( 1.737 3.000 0.148) 3.470 2.187 ( 0.926 1.476 -1.223) 2.128 2.324 ( -0.927 6.377 0.454) 6.460 2.335 ( 0.326 6.571 -1.602) 6.771 2.529 ( -5.536 3.563 2.622) 7.087 2.566 ( -5.967 1.857 -1.074) 6.341 2.713 ( -4.140 -4.328 3.410) 6.892 2.727 ( -1.727 -0.144 3.150) 3.595 2.759 ( 0.648 5.487 3.206) 6.388 2.845 ( 3.521 8.891 -4.141) 10.421 3.076 ( -1.563 11.926 3.558) 12.544 3.160 ( -1.209 9.927 -5.287) 11.312 3.543 ( 2.505 12.460 1.810) 12.838 3.597 ( 1.297 13.490 -3.576) 14.016 3.773 ( -3.760 0.243 0.755) 3.843 3.776 ( -4.830 0.465 0.602) 4.889 3.814 ( 6.043 -1.814 2.206) 6.684 3.875 ( 6.366 -4.233 -2.891) 8.173 4.245 ( -1.108 9.576 0.887) 9.680 4.270 ( -1.346 11.241 -2.072) 11.509 4.585 ( 0.746 3.798 5.510) 6.734 4.669 ( -0.522 3.234 -2.589) 4.175 4.850 ( 1.979 -2.715 4.297) 5.455 4.935 ( 2.176 -2.931 -4.058) 5.458 4.960 ( 2.068 -2.106 5.845) 6.547 5.071 ( 1.998 -7.839 -3.836) 8.953 5.079 ( -0.608 -3.408 0.760) 3.544 5.117 ( -2.465 -1.116 -3.617) 4.517 5.238 ( 0.027 -2.393 3.082) 3.902 5.295 ( -0.261 -3.495 -2.982) 4.602 5.435 ( 12.302 -5.860 3.521) 14.074 5.509 ( 18.296 -9.716 -4.540) 21.207 6.227 ( 0.916 -5.644 1.338) 5.872 6.247 ( 0.389 -5.766 -0.810) 5.836 9.056 ( 2.364 -2.259 -0.437) 3.299 9.059 ( 2.729 -1.662 -0.845) 3.305 9.199 ( 1.482 12.311 2.926) 12.740 9.252 ( 1.192 13.512 -2.677) 13.826 9.664 ( -1.898 1.909 5.782) 6.378 9.770 ( -2.149 4.982 -5.750) 7.906 10.002 ( -5.778 -0.532 1.777) 6.069 10.037 ( -4.493 -2.180 -1.834) 5.320 10.261 ( -0.427 -5.441 1.260) 5.601 10.287 ( 0.102 -5.476 -1.655) 5.722 10.319 ( -0.636 -0.707 3.028) 3.174 10.365 ( -0.625 -0.862 -1.885) 2.165 ======================= Grid point 114 (43/48) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 5.349 10.009 5.393) 12.565 1.072 ( 0.132 6.314 -9.824) 11.679 1.281 ( 1.734 10.413 0.886) 10.594 1.322 ( -0.611 8.567 -2.932) 9.076 1.415 ( -1.532 7.058 1.289) 7.337 1.476 ( -0.129 6.004 -4.843) 7.715 1.546 ( 0.850 -3.319 3.376) 4.810 1.624 ( -2.551 -1.440 -4.856) 5.671 1.818 ( -1.058 0.145 4.719) 4.839 1.874 ( 0.442 -1.200 0.163) 1.290 1.934 ( 2.247 -0.339 2.622) 3.470 2.006 ( 1.184 -0.709 -3.770) 4.015 2.117 ( 5.251 -2.585 4.492) 7.378 2.152 ( 6.501 -2.270 0.043) 6.886 2.202 ( 1.950 4.223 2.018) 5.070 2.215 ( 2.201 0.998 0.243) 2.429 2.296 ( -2.906 3.744 3.087) 5.656 2.351 ( -1.352 2.555 -2.643) 3.917 2.447 ( 1.048 2.258 0.333) 2.512 2.495 ( 4.271 0.165 -4.298) 6.062 2.616 ( -5.256 -1.935 2.897) 6.306 2.655 ( -4.186 -1.763 -1.029) 4.657 2.820 ( 3.708 12.643 5.521) 14.285 2.913 ( 2.846 12.534 -4.181) 13.516 3.051 ( -0.556 11.226 3.623) 11.809 3.132 ( -1.546 10.176 -5.019) 11.452 3.459 ( -12.806 -0.721 0.186) 12.827 3.489 ( -13.213 -1.448 -2.780) 13.579 3.750 ( 5.357 13.372 1.012) 14.441 3.770 ( 5.237 12.817 -1.089) 13.888 3.992 ( 8.925 1.024 5.322) 10.442 4.057 ( 9.934 -2.039 -0.922) 10.183 4.215 ( -3.032 11.264 -0.864) 11.697 4.227 ( -0.518 8.091 -1.404) 8.228 4.593 ( -0.587 1.470 3.847) 4.160 4.634 ( -3.559 0.941 0.645) 3.737 4.886 ( 1.430 -0.984 3.392) 3.810 4.958 ( 0.630 -3.084 -1.008) 3.305 4.967 ( -1.498 3.164 0.812) 3.594 5.045 ( -4.041 3.307 -3.673) 6.384 5.096 ( 2.494 -4.500 0.947) 5.232 5.133 ( 3.617 -7.084 -4.322) 9.052 5.227 ( -1.115 -3.010 3.176) 4.516 5.282 ( -1.081 -5.036 -2.839) 5.882 5.743 ( 16.239 -9.884 7.324) 20.373 5.890 ( 17.089 -15.430 -8.523) 24.552 6.233 ( -0.916 -6.275 1.364) 6.487 6.256 ( 0.548 -7.065 -1.105) 7.172 9.116 ( 3.379 -0.828 0.313) 3.493 9.128 ( 3.697 0.617 -1.081) 3.900 9.245 ( 3.099 8.776 2.158) 9.554 9.287 ( 2.152 10.777 -2.257) 11.219 9.620 ( -2.106 3.014 5.359) 6.499 9.718 ( -2.619 5.514 -5.393) 8.146 9.859 ( -7.966 4.791 3.167) 9.821 9.914 ( -7.230 1.788 -2.665) 7.910 10.256 ( 0.032 -5.462 1.733) 5.730 10.291 ( 0.262 -5.378 -1.911) 5.714 10.305 ( -0.643 -3.651 2.633) 4.547 10.351 ( -0.809 -3.667 -2.022) 4.265 ======================= Grid point 115 (44/48) ======================= q-point: ( 0.43 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 7.308 5.500 0.347) 9.153 1.116 ( 5.542 4.285 -6.351) 9.456 1.213 ( -8.083 4.450 0.747) 9.257 1.265 ( -6.630 4.333 -3.882) 8.821 1.437 ( 3.383 8.140 0.157) 8.817 1.488 ( 1.192 6.533 -4.512) 8.029 1.502 ( -2.768 3.488 -0.420) 4.472 1.533 ( -3.615 1.610 -3.286) 5.144 1.874 ( 4.482 1.225 4.484) 6.457 1.926 ( 4.549 -0.622 -1.054) 4.710 1.948 ( -2.038 1.336 3.730) 4.456 1.994 ( -1.806 0.555 -1.231) 2.255 2.120 ( -0.151 -0.949 6.027) 6.103 2.178 ( -5.849 1.059 4.398) 7.394 2.209 ( 0.320 -2.319 -2.338) 3.309 2.242 ( -2.555 0.209 -1.401) 2.921 2.331 ( 5.169 0.981 1.352) 5.432 2.356 ( 6.050 3.282 0.000) 6.884 2.503 ( -3.808 -0.320 2.646) 4.648 2.554 ( -5.789 -0.185 -2.224) 6.204 2.688 ( 17.788 0.774 1.855) 17.901 2.743 ( 15.968 -1.973 -3.091) 16.384 2.881 ( 1.605 12.727 3.901) 13.408 2.948 ( 0.674 14.493 -2.582) 14.736 3.058 ( 0.147 8.189 1.210) 8.279 3.092 ( -3.483 8.752 -2.909) 9.859 3.144 ( -14.759 2.101 -1.290) 14.964 3.163 ( -17.234 -1.292 -2.414) 17.450 3.892 ( 7.521 13.087 1.137) 15.137 3.915 ( 8.399 13.665 -1.418) 16.102 4.027 ( -4.576 11.107 3.440) 12.496 4.083 ( -7.127 12.882 -2.726) 14.972 4.293 ( 11.298 -1.477 4.714) 12.331 4.349 ( 9.933 -2.368 -1.526) 10.324 4.510 ( -8.665 -0.858 4.098) 9.624 4.531 ( -6.184 -1.942 1.225) 6.597 4.904 ( 0.699 4.598 1.029) 4.763 4.929 ( -1.794 4.324 -0.032) 4.682 4.971 ( 0.479 -3.019 -2.371) 3.869 4.986 ( -1.456 1.757 -2.955) 3.734 5.149 ( 2.502 -3.248 2.281) 4.692 5.190 ( -0.651 0.147 0.334) 0.746 5.208 ( 1.773 -10.303 -0.922) 10.495 5.253 ( -1.825 -7.113 -3.031) 7.944 6.021 ( 10.955 -9.275 6.341) 15.692 6.144 ( 7.567 -13.449 -6.423) 16.715 6.181 ( -3.952 -7.370 3.019) 8.891 6.247 ( -2.084 -9.627 -3.723) 10.530 9.176 ( 2.209 2.519 0.421) 3.377 9.185 ( 1.494 3.792 -0.573) 4.116 9.307 ( 2.386 3.041 0.667) 3.922 9.322 ( 0.852 4.615 -0.977) 4.794 9.609 ( 1.741 5.916 4.405) 7.579 9.681 ( -2.473 6.121 -1.502) 6.770 9.719 ( -3.335 7.581 0.630) 8.306 9.775 ( -6.013 5.283 -3.400) 8.697 10.264 ( 0.777 -5.350 2.168) 5.824 10.283 ( -0.957 -4.601 2.168) 5.175 10.309 ( 0.959 -5.939 -1.800) 6.279 10.331 ( -1.113 -5.245 -2.128) 5.768 ======================= Grid point 119 (45/48) ======================= q-point: ( 0.00 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.000 7.234 5.375) 9.013 1.131 ( 0.000 2.685 -0.511) 2.733 1.201 ( 0.000 -0.938 -0.485) 1.056 1.265 ( 0.000 -4.730 -5.165) 7.004 1.471 ( 0.000 1.458 3.827) 4.095 1.485 ( 0.000 2.531 3.020) 3.940 1.594 ( 0.000 2.460 -5.571) 6.090 1.601 ( 0.000 4.290 -6.690) 7.947 1.687 ( 0.000 -1.344 0.447) 1.416 1.737 ( 0.000 -6.310 -3.749) 7.340 2.010 ( 0.000 -0.043 1.774) 1.775 2.035 ( 0.000 -2.268 -1.099) 2.521 2.064 ( 0.000 3.753 0.621) 3.804 2.099 ( 0.000 -0.445 -3.577) 3.604 2.208 ( 0.000 5.039 2.970) 5.849 2.267 ( 0.000 0.833 -2.241) 2.391 2.465 ( 0.000 7.409 1.733) 7.609 2.475 ( 0.000 6.860 0.427) 6.873 2.624 ( 0.000 -7.573 2.193) 7.884 2.626 ( 0.000 -7.097 1.912) 7.350 2.691 ( 0.000 2.793 2.831) 3.977 2.702 ( 0.000 1.391 1.351) 1.940 2.858 ( 0.000 4.512 2.154) 5.000 2.890 ( 0.000 1.458 -1.123) 1.840 3.294 ( 0.000 6.354 0.747) 6.398 3.324 ( 0.000 3.559 -2.518) 4.360 3.670 ( 0.000 -0.439 1.819) 1.871 3.675 ( 0.000 -1.487 2.289) 2.729 3.765 ( 0.000 0.464 -1.569) 1.636 3.768 ( 0.000 0.104 -2.934) 2.936 3.940 ( 0.000 9.544 -0.404) 9.553 3.943 ( 0.000 10.291 -0.704) 10.315 4.438 ( 0.000 8.581 1.884) 8.786 4.472 ( 0.000 6.747 -1.680) 6.953 4.585 ( 0.000 -3.983 4.429) 5.956 4.625 ( 0.000 -7.367 0.460) 7.381 4.725 ( 0.000 -3.423 2.978) 4.538 4.787 ( 0.000 -6.667 -3.386) 7.477 4.924 ( 0.000 -1.162 -0.844) 1.436 4.927 ( 0.000 3.149 -1.229) 3.380 4.979 ( 0.000 -3.583 0.916) 3.698 5.026 ( 0.000 -4.663 -3.960) 6.118 5.231 ( 0.000 1.021 2.088) 2.324 5.260 ( 0.000 -1.415 -1.075) 1.777 5.312 ( 0.000 0.396 0.222) 0.454 5.315 ( 0.000 -0.003 -0.065) 0.065 6.132 ( 0.000 -2.071 1.123) 2.356 6.144 ( 0.000 -3.139 -0.207) 3.145 8.993 ( 0.000 -0.815 -0.538) 0.977 8.996 ( 0.000 -0.972 -0.900) 1.325 9.458 ( 0.000 11.712 4.403) 12.512 9.539 ( 0.000 12.729 -4.263) 13.424 9.649 ( 0.000 -4.465 6.813) 8.146 9.773 ( 0.000 -6.903 -6.508) 9.487 10.041 ( 0.000 2.273 0.154) 2.279 10.049 ( 0.000 0.850 -0.709) 1.107 10.138 ( 0.000 -5.243 0.521) 5.269 10.157 ( 0.000 -6.015 -1.526) 6.206 10.367 ( 0.000 1.877 2.199) 2.891 10.388 ( 0.000 -0.031 -0.122) 0.126 ======================= Grid point 120 (46/48) ======================= q-point: ( 0.14 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 2.767 12.296 4.005) 13.224 1.187 ( 3.574 5.534 -3.759) 7.585 1.274 ( 7.370 -3.091 3.375) 8.675 1.339 ( 5.844 -7.572 -2.894) 9.993 1.472 ( -0.474 2.323 3.789) 4.470 1.513 ( 1.256 0.460 3.723) 3.956 1.557 ( -0.723 4.482 -4.488) 6.384 1.622 ( 2.517 3.739 -8.111) 9.279 1.703 ( 2.331 -2.417 1.917) 3.867 1.781 ( 4.342 -5.980 -5.627) 9.289 1.934 ( -6.365 -0.158 0.947) 6.437 1.961 ( -5.083 -2.558 -1.804) 5.970 2.096 ( 1.169 4.683 2.956) 5.660 2.142 ( 3.015 0.902 -1.788) 3.619 2.201 ( -0.761 0.965 -0.083) 1.232 2.211 ( -2.413 0.505 -1.226) 2.753 2.438 ( -2.951 5.091 2.116) 6.253 2.467 ( -2.366 4.686 -1.309) 5.410 2.575 ( -4.200 -0.771 4.306) 6.064 2.609 ( -5.186 -0.953 3.132) 6.133 2.623 ( -1.886 -1.355 -0.588) 2.396 2.643 ( -2.701 -2.186 -0.102) 3.477 2.922 ( 5.076 5.284 3.069) 7.944 2.959 ( 5.462 1.830 -0.695) 5.802 3.280 ( -1.278 6.454 0.589) 6.605 3.311 ( -1.232 3.520 -2.698) 4.604 3.659 ( -5.687 1.383 0.663) 5.890 3.686 ( -7.523 -0.864 -1.531) 7.725 3.766 ( 7.852 -0.622 1.429) 8.005 3.795 ( 6.624 -3.124 -1.041) 7.397 3.962 ( 2.793 11.176 0.332) 11.524 3.971 ( 2.963 10.511 -0.687) 10.942 4.459 ( 0.727 10.685 1.930) 10.883 4.492 ( 0.199 8.014 -1.356) 8.131 4.590 ( 0.612 -3.803 4.554) 5.964 4.650 ( 2.439 -5.061 -1.804) 5.901 4.725 ( 0.033 -5.670 4.138) 7.020 4.810 ( 1.091 -7.981 -4.571) 9.262 4.931 ( 0.014 -2.622 0.002) 2.622 4.933 ( 0.714 -0.825 -0.389) 1.158 5.036 ( 4.435 0.081 0.706) 4.491 5.082 ( 4.323 -2.744 -4.001) 6.498 5.256 ( 0.534 3.142 1.722) 3.622 5.279 ( -0.617 1.895 -0.895) 2.185 5.334 ( 6.232 -3.924 1.523) 7.521 5.360 ( 7.639 -5.140 -1.279) 9.295 6.137 ( 0.325 -2.295 0.913) 2.491 6.147 ( 0.081 -3.137 -0.149) 3.141 9.023 ( 2.908 -0.621 -0.306) 2.989 9.028 ( 3.108 -0.994 -0.890) 3.383 9.455 ( -0.440 10.607 4.004) 11.346 9.527 ( -1.487 9.971 -3.599) 10.704 9.648 ( 0.281 -1.726 6.003) 6.252 9.762 ( -0.873 -5.710 -6.126) 8.420 10.026 ( -1.491 3.226 0.474) 3.585 10.041 ( -0.906 2.538 -1.124) 2.920 10.131 ( -0.700 -5.861 0.794) 5.956 10.154 ( -0.299 -6.500 -1.732) 6.734 10.334 ( -3.036 1.322 2.230) 3.992 10.355 ( -3.008 -0.581 -0.100) 3.065 ======================= Grid point 121 (47/48) ======================= q-point: ( 0.29 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.185 8.708 1.513) 8.840 1.193 ( -2.473 3.480 -5.114) 6.661 1.384 ( 0.910 1.115 1.156) 1.846 1.416 ( 0.234 -0.093 -2.285) 2.299 1.474 ( 2.317 -0.077 2.556) 3.450 1.507 ( 1.134 -0.983 -1.025) 1.818 1.599 ( -1.056 6.182 0.292) 6.278 1.659 ( -3.173 2.805 -5.033) 6.578 1.792 ( 4.710 -2.748 2.124) 5.852 1.810 ( 1.422 -2.717 1.079) 3.251 1.911 ( 3.952 -1.142 -1.272) 4.305 1.939 ( 6.253 -4.175 -3.626) 8.348 2.115 ( 0.709 2.421 2.288) 3.406 2.148 ( -0.597 0.773 -0.719) 1.213 2.213 ( 4.379 0.159 1.497) 4.630 2.243 ( 2.843 -1.050 -1.104) 3.226 2.368 ( -5.211 2.613 2.682) 6.417 2.393 ( -6.044 0.569 0.464) 6.088 2.502 ( 1.244 2.416 0.702) 2.807 2.517 ( 1.799 0.967 -0.403) 2.082 2.592 ( -2.410 0.129 1.538) 2.862 2.617 ( -1.946 -1.820 -0.578) 2.726 3.032 ( 5.350 6.614 3.841) 9.334 3.077 ( 5.910 2.603 -0.390) 6.470 3.241 ( -3.081 5.669 -0.261) 6.457 3.273 ( -3.010 2.518 -3.420) 5.205 3.460 ( -12.607 1.086 -0.897) 12.686 3.473 ( -12.759 0.098 -2.066) 12.926 3.956 ( 9.670 1.291 2.329) 10.030 3.973 ( 8.991 0.525 0.468) 9.019 4.071 ( 8.452 9.005 1.329) 12.421 4.082 ( 9.150 8.805 0.104) 12.699 4.430 ( -3.617 9.322 0.564) 10.015 4.446 ( -4.680 7.204 -0.970) 8.646 4.597 ( -0.832 -0.102 5.043) 5.112 4.666 ( -2.700 3.519 -0.731) 4.495 4.747 ( 2.880 -9.994 1.367) 10.490 4.813 ( -0.039 -7.740 -3.855) 8.647 4.925 ( -0.651 -6.172 1.107) 6.304 4.951 ( 0.469 -7.602 -1.763) 7.818 5.094 ( 1.468 4.613 0.955) 4.934 5.133 ( 0.884 2.143 -3.155) 3.915 5.231 ( -2.042 0.709 0.383) 2.196 5.234 ( -2.609 0.019 -0.015) 2.609 5.585 ( 15.981 -3.837 2.494) 16.623 5.632 ( 16.349 -8.273 -2.537) 18.497 6.131 ( -1.462 -2.761 0.636) 3.188 6.139 ( -1.109 -3.481 -0.178) 3.658 9.104 ( 5.039 -0.018 0.185) 5.042 9.114 ( 5.294 -0.854 -0.905) 5.439 9.429 ( -2.568 6.500 2.578) 7.449 9.468 ( -4.351 3.803 -1.449) 5.958 9.678 ( 2.861 4.206 3.440) 6.141 9.755 ( 0.776 -1.492 -4.662) 4.956 9.976 ( -3.733 6.066 1.067) 7.202 10.003 ( -3.268 5.638 -1.926) 6.795 10.120 ( 0.087 -6.768 1.475) 6.927 10.151 ( 0.246 -7.273 -1.905) 7.523 10.262 ( -3.677 -0.473 2.199) 4.311 10.286 ( -3.532 -2.412 -0.326) 4.289 ======================= Grid point 122 (48/48) ======================= q-point: ( 0.43 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 4.046 3.967 -2.058) 6.028 1.183 ( 3.492 1.390 -4.866) 6.149 1.296 ( -8.634 3.215 -1.524) 9.338 1.325 ( -8.550 0.878 -4.378) 9.646 1.521 ( 1.971 0.628 -0.078) 2.070 1.533 ( 1.111 0.247 -1.321) 1.744 1.559 ( -0.329 2.440 -0.271) 2.477 1.582 ( -2.177 0.904 -2.539) 3.465 1.900 ( 5.453 0.816 1.676) 5.763 1.911 ( 5.630 -0.594 0.384) 5.674 1.966 ( -0.511 0.502 1.918) 2.048 1.984 ( -1.393 -1.183 0.054) 1.829 2.121 ( 1.713 1.496 3.112) 3.854 2.159 ( 1.277 -1.746 -0.574) 2.238 2.216 ( -7.124 1.724 3.082) 7.951 2.242 ( -6.782 -0.473 0.578) 6.822 2.359 ( 8.321 1.278 1.316) 8.521 2.385 ( 8.286 -0.739 -1.042) 8.383 2.506 ( -5.557 1.122 2.263) 6.104 2.536 ( -5.728 -1.385 -0.763) 5.942 2.703 ( 16.299 0.957 0.149) 16.327 2.719 ( 15.514 -0.599 -1.350) 15.584 3.036 ( -11.855 1.768 2.587) 12.262 3.058 ( -15.370 -1.164 0.632) 15.427 3.188 ( 2.081 5.193 -2.206) 6.014 3.193 ( 2.249 4.750 -3.061) 6.082 3.265 ( -4.550 5.768 -0.014) 7.347 3.287 ( -4.686 4.228 -2.246) 6.699 4.128 ( 7.799 5.981 1.485) 9.940 4.140 ( 8.577 5.089 0.183) 9.975 4.239 ( 1.721 8.312 4.956) 9.830 4.312 ( -7.776 5.160 0.386) 9.341 4.317 ( 12.408 5.510 0.545) 13.587 4.370 ( 2.845 3.468 -1.966) 4.898 4.520 ( -7.108 2.742 3.460) 8.368 4.547 ( -9.006 4.098 0.992) 9.944 4.808 ( 2.669 -6.677 -0.298) 7.197 4.828 ( 0.974 -6.837 -1.777) 7.131 4.904 ( -0.792 -9.157 0.301) 9.197 4.929 ( -2.379 -10.315 -2.079) 10.787 5.116 ( 0.949 4.614 -0.065) 4.711 5.132 ( -0.620 4.537 -1.657) 4.869 5.199 ( -0.466 -1.645 -0.111) 1.713 5.204 ( -0.816 -0.817 -0.514) 1.264 5.879 ( 12.229 -3.063 2.193) 12.796 5.920 ( 11.398 -6.925 -2.164) 13.511 6.062 ( -5.767 -2.998 1.312) 6.631 6.084 ( -4.892 -5.102 -1.072) 7.149 9.215 ( 5.778 1.421 0.543) 5.975 9.229 ( 5.707 0.472 -0.909) 5.798 9.348 ( -4.955 1.213 1.153) 5.230 9.365 ( -5.570 -0.069 -0.663) 5.610 9.759 ( 5.124 7.079 1.955) 8.955 9.804 ( 3.805 3.756 -2.830) 6.049 9.879 ( -5.433 6.985 1.429) 8.964 9.911 ( -5.398 5.349 -2.113) 7.887 10.143 ( 2.079 -4.880 1.716) 5.575 10.173 ( 1.911 -6.386 -1.491) 6.831 10.195 ( -3.012 -2.670 1.929) 4.464 10.222 ( -2.863 -4.565 -0.915) 5.466 =================== 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 3/14700 10.0 34.214 22.891 40.032 0.000 0.000 0.000 3/14700 20.0 9.083 6.188 10.369 0.000 0.000 0.000 3/14700 30.0 4.672 3.274 5.004 0.000 0.000 0.000 3/14700 40.0 3.136 2.243 3.170 0.000 0.000 0.000 3/14700 50.0 2.398 1.741 2.299 0.000 0.000 0.000 3/14700 60.0 1.971 1.451 1.806 0.000 0.000 0.000 3/14700 70.0 1.695 1.266 1.494 0.000 0.000 0.000 3/14700 80.0 1.500 1.140 1.280 0.000 0.000 0.000 3/14700 90.0 1.355 1.048 1.125 0.000 0.000 0.000 3/14700 100.0 1.241 0.978 1.007 0.000 0.000 0.000 3/14700 110.0 1.149 0.921 0.914 0.000 0.000 0.000 3/14700 120.0 1.072 0.874 0.839 0.000 0.000 0.000 3/14700 130.0 1.006 0.834 0.777 0.000 0.000 0.000 3/14700 140.0 0.949 0.798 0.724 0.000 0.000 0.000 3/14700 150.0 0.899 0.766 0.678 0.000 0.000 0.000 3/14700 160.0 0.854 0.736 0.638 0.000 0.000 0.000 3/14700 170.0 0.814 0.709 0.603 0.000 0.000 0.000 3/14700 180.0 0.777 0.684 0.572 0.000 0.000 0.000 3/14700 190.0 0.744 0.660 0.544 0.000 0.000 0.000 3/14700 200.0 0.713 0.638 0.519 0.000 0.000 0.000 3/14700 210.0 0.685 0.617 0.496 0.000 0.000 0.000 3/14700 220.0 0.659 0.597 0.475 0.000 0.000 0.000 3/14700 230.0 0.635 0.578 0.456 0.000 0.000 0.000 3/14700 240.0 0.613 0.561 0.438 0.000 0.000 0.000 3/14700 250.0 0.592 0.544 0.422 0.000 0.000 0.000 3/14700 260.0 0.572 0.528 0.407 0.000 0.000 0.000 3/14700 270.0 0.554 0.513 0.393 0.000 0.000 0.000 3/14700 280.0 0.537 0.499 0.380 0.000 0.000 0.000 3/14700 290.0 0.520 0.486 0.367 0.000 0.000 0.000 3/14700 300.0 0.505 0.473 0.356 0.000 0.000 0.000 3/14700 310.0 0.491 0.460 0.345 0.000 0.000 0.000 3/14700 320.0 0.477 0.449 0.335 0.000 0.000 0.000 3/14700 330.0 0.464 0.438 0.325 0.000 0.000 0.000 3/14700 340.0 0.452 0.427 0.316 0.000 0.000 0.000 3/14700 350.0 0.440 0.417 0.308 0.000 0.000 0.000 3/14700 360.0 0.429 0.407 0.300 0.000 0.000 0.000 3/14700 370.0 0.419 0.398 0.292 0.000 0.000 0.000 3/14700 380.0 0.409 0.389 0.285 0.000 0.000 0.000 3/14700 390.0 0.399 0.380 0.278 0.000 0.000 0.000 3/14700 400.0 0.390 0.372 0.271 0.000 0.000 0.000 3/14700 410.0 0.381 0.364 0.265 0.000 0.000 0.000 3/14700 420.0 0.373 0.357 0.259 0.000 0.000 0.000 3/14700 430.0 0.365 0.349 0.253 0.000 0.000 0.000 3/14700 440.0 0.357 0.343 0.247 0.000 0.000 0.000 3/14700 450.0 0.350 0.336 0.242 0.000 0.000 0.000 3/14700 460.0 0.343 0.329 0.237 0.000 0.000 0.000 3/14700 470.0 0.336 0.323 0.232 0.000 0.000 0.000 3/14700 480.0 0.329 0.317 0.228 0.000 0.000 0.000 3/14700 490.0 0.323 0.311 0.223 0.000 0.000 0.000 3/14700 500.0 0.317 0.306 0.219 0.000 0.000 0.000 3/14700 510.0 0.311 0.300 0.215 0.000 0.000 0.000 3/14700 520.0 0.305 0.295 0.211 0.000 0.000 0.000 3/14700 530.0 0.300 0.290 0.207 0.000 0.000 0.000 3/14700 540.0 0.295 0.285 0.203 0.000 0.000 0.000 3/14700 550.0 0.290 0.280 0.200 0.000 0.000 0.000 3/14700 560.0 0.285 0.276 0.196 0.000 0.000 0.000 3/14700 570.0 0.280 0.271 0.193 0.000 0.000 0.000 3/14700 580.0 0.275 0.267 0.190 0.000 0.000 0.000 3/14700 590.0 0.271 0.263 0.186 0.000 0.000 0.000 3/14700 600.0 0.267 0.259 0.183 0.000 0.000 0.000 3/14700 610.0 0.262 0.255 0.181 0.000 0.000 0.000 3/14700 620.0 0.258 0.251 0.178 0.000 0.000 0.000 3/14700 630.0 0.254 0.247 0.175 0.000 0.000 0.000 3/14700 640.0 0.251 0.244 0.172 0.000 0.000 0.000 3/14700 650.0 0.247 0.240 0.170 0.000 0.000 0.000 3/14700 660.0 0.243 0.237 0.167 0.000 0.000 0.000 3/14700 670.0 0.240 0.234 0.165 0.000 0.000 0.000 3/14700 680.0 0.237 0.230 0.162 0.000 0.000 0.000 3/14700 690.0 0.233 0.227 0.160 0.000 0.000 0.000 3/14700 700.0 0.230 0.224 0.158 0.000 0.000 0.000 3/14700 710.0 0.227 0.221 0.156 0.000 0.000 0.000 3/14700 720.0 0.224 0.218 0.154 0.000 0.000 0.000 3/14700 730.0 0.221 0.216 0.152 0.000 0.000 0.000 3/14700 740.0 0.218 0.213 0.150 0.000 0.000 0.000 3/14700 750.0 0.215 0.210 0.148 0.000 0.000 0.000 3/14700 760.0 0.213 0.208 0.146 0.000 0.000 0.000 3/14700 770.0 0.210 0.205 0.144 0.000 0.000 0.000 3/14700 780.0 0.207 0.203 0.142 0.000 0.000 0.000 3/14700 790.0 0.205 0.200 0.140 0.000 0.000 0.000 3/14700 800.0 0.202 0.198 0.139 0.000 0.000 0.000 3/14700 810.0 0.200 0.195 0.137 0.000 0.000 0.000 3/14700 820.0 0.197 0.193 0.135 0.000 0.000 0.000 3/14700 830.0 0.195 0.191 0.134 0.000 0.000 0.000 3/14700 840.0 0.193 0.189 0.132 0.000 0.000 0.000 3/14700 850.0 0.191 0.187 0.131 0.000 0.000 0.000 3/14700 860.0 0.189 0.185 0.129 0.000 0.000 0.000 3/14700 870.0 0.186 0.183 0.128 0.000 0.000 0.000 3/14700 880.0 0.184 0.181 0.126 0.000 0.000 0.000 3/14700 890.0 0.182 0.179 0.125 0.000 0.000 0.000 3/14700 900.0 0.180 0.177 0.123 0.000 0.000 0.000 3/14700 910.0 0.178 0.175 0.122 0.000 0.000 0.000 3/14700 920.0 0.177 0.173 0.121 0.000 0.000 0.000 3/14700 930.0 0.175 0.171 0.120 0.000 0.000 0.000 3/14700 940.0 0.173 0.170 0.118 0.000 0.000 0.000 3/14700 950.0 0.171 0.168 0.117 0.000 0.000 0.000 3/14700 960.0 0.169 0.166 0.116 0.000 0.000 0.000 3/14700 970.0 0.168 0.165 0.115 0.000 0.000 0.000 3/14700 980.0 0.166 0.163 0.114 0.000 0.000 0.000 3/14700 990.0 0.164 0.161 0.112 0.000 0.000 0.000 3/14700 1000.0 0.163 0.160 0.111 0.000 0.000 0.000 3/14700 Thermal conductivity related properties were written into "kappa-m775.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:25:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|