----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:19:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.865987515074063 3.386729470890987 4.523483196666663 b -5.865987515074051 3.386729470890987 4.523483196666663 c 0.000000000000000 -6.773458941781974 4.523483196666663 Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 *3 Cl 0.27107913248455 0.95475914835388 0.07641296734832 35.453 4 Cl 0.07641296734832 0.27107913248455 0.95475914835388 35.453 5 Cl 0.95475914835388 0.07641296734832 0.27107913248455 35.453 6 Cl 0.54524085164612 0.22892086751545 0.42358703265168 35.453 7 Cl 0.42358703265168 0.54524085164613 0.22892086751545 35.453 8 Cl 0.22892086751545 0.42358703265168 0.54524085164612 35.453 9 Cl 0.77107913248455 0.57641296734832 0.45475914835388 35.453 10 Cl 0.57641296734832 0.45475914835388 0.77107913248455 35.453 11 Cl 0.45475914835388 0.77107913248455 0.57641296734832 35.453 12 Cl 0.04524085164612 0.92358703265168 0.72892086751545 35.453 13 Cl 0.92358703265168 0.72892086751545 0.04524085164612 35.453 14 Cl 0.72892086751545 0.04524085164613 0.92358703265168 35.453 *15 K 0.75000000000000 0.37721867598049 0.12278132401951 39.098 16 K 0.12278132401951 0.75000000000000 0.37721867598049 39.098 17 K 0.37721867598049 0.12278132401951 0.75000000000000 39.098 18 K 0.25000000000000 0.62278132401951 0.87721867598049 39.098 19 K 0.87721867598049 0.25000000000000 0.62278132401951 39.098 20 K 0.62278132401951 0.87721867598049 0.25000000000000 39.098 *21 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 22 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.731975030148114 0.000000000000000 0.000000000000000 b -5.865987515074057 10.160188412672971 0.000000000000000 c 0.000000000000000 0.000000000000000 13.570449590000003 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 1 4 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 2 5 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 1 6 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 2 *7 Cl 0.83699538308897 0.35767078204726 0.43408374939558 35.453 > 3 8 Cl 0.64232921795274 0.47932460104170 0.43408374939558 35.453 > 4 9 Cl 0.52067539895829 0.16300461691103 0.43408374939558 35.453 > 5 10 Cl 0.14599126770837 0.97566255128607 0.39924958393775 35.453 > 6 11 Cl 0.02433744871393 0.17032871642230 0.39924958393775 35.453 > 7 12 Cl 0.82967128357770 0.85400873229163 0.39924958393775 35.453 > 8 13 Cl 0.17032871642230 0.14599126770837 0.60075041606225 35.453 > 9 14 Cl 0.97566255128607 0.82967128357770 0.60075041606225 35.453 > 10 15 Cl 0.85400873229163 0.02433744871393 0.60075041606225 35.453 > 11 16 Cl 0.47932460104170 0.83699538308897 0.56591625060442 35.453 > 12 17 Cl 0.35767078204726 0.52067539895829 0.56591625060442 35.453 > 13 18 Cl 0.16300461691103 0.64232921795274 0.56591625060442 35.453 > 14 19 Cl 0.50366204975563 0.69100411538060 0.76741708272891 35.453 > 3 20 Cl 0.30899588461941 0.81265793437504 0.76741708272891 35.453 > 4 21 Cl 0.18734206562496 0.49633795024437 0.76741708272891 35.453 > 5 22 Cl 0.81265793437504 0.30899588461941 0.73258291727109 35.453 > 6 23 Cl 0.69100411538060 0.50366204975563 0.73258291727109 35.453 > 7 24 Cl 0.49633795024437 0.18734206562496 0.73258291727109 35.453 > 8 25 Cl 0.83699538308897 0.47932460104170 0.93408374939558 35.453 > 9 26 Cl 0.64232921795274 0.16300461691103 0.93408374939558 35.453 > 10 27 Cl 0.52067539895829 0.35767078204726 0.93408374939558 35.453 > 11 28 Cl 0.14599126770837 0.17032871642230 0.89924958393775 35.453 > 12 29 Cl 0.02433744871393 0.85400873229163 0.89924958393775 35.453 > 13 30 Cl 0.82967128357770 0.97566255128607 0.89924958393775 35.453 > 14 31 Cl 0.17032871642230 0.02433744871393 0.10075041606225 35.453 > 3 32 Cl 0.97566255128607 0.14599126770837 0.10075041606225 35.453 > 4 33 Cl 0.85400873229163 0.82967128357770 0.10075041606225 35.453 > 5 34 Cl 0.47932460104170 0.64232921795274 0.06591625060442 35.453 > 6 35 Cl 0.35767078204726 0.83699538308897 0.06591625060442 35.453 > 7 36 Cl 0.16300461691103 0.52067539895829 0.06591625060442 35.453 > 8 37 Cl 0.50366204975563 0.81265793437504 0.26741708272892 35.453 > 9 38 Cl 0.30899588461941 0.49633795024437 0.26741708272892 35.453 > 10 39 Cl 0.18734206562496 0.69100411538060 0.26741708272892 35.453 > 11 40 Cl 0.81265793437504 0.50366204975563 0.23258291727108 35.453 > 12 41 Cl 0.69100411538060 0.18734206562496 0.23258291727108 35.453 > 13 42 Cl 0.49633795024437 0.30899588461941 0.23258291727108 35.453 > 14 *43 K 0.33333333333333 0.29388534264716 0.41666666666667 39.098 > 15 44 K 0.70611465735284 0.03944799068617 0.41666666666667 39.098 > 16 45 K 0.96055200931383 0.66666666666667 0.41666666666667 39.098 > 17 46 K 0.66666666666667 0.70611465735284 0.58333333333333 39.098 > 18 47 K 0.29388534264716 0.96055200931383 0.58333333333333 39.098 > 19 48 K 0.03944799068617 0.33333333333333 0.58333333333333 39.098 > 20 49 K 0.00000000000000 0.62721867598049 0.75000000000000 39.098 > 15 50 K 0.37278132401951 0.37278132401951 0.75000000000000 39.098 > 16 51 K 0.62721867598049 0.00000000000000 0.75000000000000 39.098 > 17 52 K 0.33333333333333 0.03944799068617 0.91666666666667 39.098 > 18 53 K 0.96055200931383 0.29388534264716 0.91666666666667 39.098 > 19 54 K 0.70611465735284 0.66666666666667 0.91666666666667 39.098 > 20 55 K 0.66666666666667 0.96055200931383 0.08333333333333 39.098 > 15 56 K 0.03944799068617 0.70611465735284 0.08333333333333 39.098 > 16 57 K 0.29388534264716 0.33333333333333 0.08333333333333 39.098 > 17 58 K 0.00000000000000 0.37278132401951 0.25000000000000 39.098 > 18 59 K 0.62721867598049 0.62721867598049 0.25000000000000 39.098 > 19 60 K 0.37278132401951 0.00000000000000 0.25000000000000 39.098 > 20 *61 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 21 62 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 > 22 63 Fe 0.66666666666667 0.33333333333333 0.33333333333333 55.845 > 21 64 Fe 0.66666666666667 0.33333333333333 0.83333333333333 55.845 > 22 65 Fe 0.33333333333333 0.66666666666667 0.66666666666667 55.845 > 21 66 Fe 0.33333333333333 0.66666666666667 0.16666666666667 55.845 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.731975030148114 0.000000000000000 0.000000000000000 b -5.865987515074057 10.160188412672971 0.000000000000000 c 0.000000000000000 0.000000000000000 13.570449590000003 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 1 4 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 2 5 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 1 6 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 2 *7 Cl 0.83699538308897 0.35767078204726 0.43408374939558 35.453 > 3 8 Cl 0.64232921795274 0.47932460104170 0.43408374939558 35.453 > 4 9 Cl 0.52067539895829 0.16300461691103 0.43408374939558 35.453 > 5 10 Cl 0.14599126770837 0.97566255128607 0.39924958393775 35.453 > 6 11 Cl 0.02433744871393 0.17032871642230 0.39924958393775 35.453 > 7 12 Cl 0.82967128357770 0.85400873229163 0.39924958393775 35.453 > 8 13 Cl 0.17032871642230 0.14599126770837 0.60075041606225 35.453 > 9 14 Cl 0.97566255128607 0.82967128357770 0.60075041606225 35.453 > 10 15 Cl 0.85400873229163 0.02433744871393 0.60075041606225 35.453 > 11 16 Cl 0.47932460104170 0.83699538308897 0.56591625060442 35.453 > 12 17 Cl 0.35767078204726 0.52067539895829 0.56591625060442 35.453 > 13 18 Cl 0.16300461691103 0.64232921795274 0.56591625060442 35.453 > 14 19 Cl 0.50366204975563 0.69100411538060 0.76741708272891 35.453 > 3 20 Cl 0.30899588461941 0.81265793437504 0.76741708272891 35.453 > 4 21 Cl 0.18734206562496 0.49633795024437 0.76741708272891 35.453 > 5 22 Cl 0.81265793437504 0.30899588461941 0.73258291727109 35.453 > 6 23 Cl 0.69100411538060 0.50366204975563 0.73258291727109 35.453 > 7 24 Cl 0.49633795024437 0.18734206562496 0.73258291727109 35.453 > 8 25 Cl 0.83699538308897 0.47932460104170 0.93408374939558 35.453 > 9 26 Cl 0.64232921795274 0.16300461691103 0.93408374939558 35.453 > 10 27 Cl 0.52067539895829 0.35767078204726 0.93408374939558 35.453 > 11 28 Cl 0.14599126770837 0.17032871642230 0.89924958393775 35.453 > 12 29 Cl 0.02433744871393 0.85400873229163 0.89924958393775 35.453 > 13 30 Cl 0.82967128357770 0.97566255128607 0.89924958393775 35.453 > 14 31 Cl 0.17032871642230 0.02433744871393 0.10075041606225 35.453 > 3 32 Cl 0.97566255128607 0.14599126770837 0.10075041606225 35.453 > 4 33 Cl 0.85400873229163 0.82967128357770 0.10075041606225 35.453 > 5 34 Cl 0.47932460104170 0.64232921795274 0.06591625060442 35.453 > 6 35 Cl 0.35767078204726 0.83699538308897 0.06591625060442 35.453 > 7 36 Cl 0.16300461691103 0.52067539895829 0.06591625060442 35.453 > 8 37 Cl 0.50366204975563 0.81265793437504 0.26741708272892 35.453 > 9 38 Cl 0.30899588461941 0.49633795024437 0.26741708272892 35.453 > 10 39 Cl 0.18734206562496 0.69100411538060 0.26741708272892 35.453 > 11 40 Cl 0.81265793437504 0.50366204975563 0.23258291727108 35.453 > 12 41 Cl 0.69100411538060 0.18734206562496 0.23258291727108 35.453 > 13 42 Cl 0.49633795024437 0.30899588461941 0.23258291727108 35.453 > 14 *43 K 0.33333333333333 0.29388534264716 0.41666666666667 39.098 > 15 44 K 0.70611465735284 0.03944799068617 0.41666666666667 39.098 > 16 45 K 0.96055200931383 0.66666666666667 0.41666666666667 39.098 > 17 46 K 0.66666666666667 0.70611465735284 0.58333333333333 39.098 > 18 47 K 0.29388534264716 0.96055200931383 0.58333333333333 39.098 > 19 48 K 0.03944799068617 0.33333333333333 0.58333333333333 39.098 > 20 49 K 0.00000000000000 0.62721867598049 0.75000000000000 39.098 > 15 50 K 0.37278132401951 0.37278132401951 0.75000000000000 39.098 > 16 51 K 0.62721867598049 0.00000000000000 0.75000000000000 39.098 > 17 52 K 0.33333333333333 0.03944799068617 0.91666666666667 39.098 > 18 53 K 0.96055200931383 0.29388534264716 0.91666666666667 39.098 > 19 54 K 0.70611465735284 0.66666666666667 0.91666666666667 39.098 > 20 55 K 0.66666666666667 0.96055200931383 0.08333333333333 39.098 > 15 56 K 0.03944799068617 0.70611465735284 0.08333333333333 39.098 > 16 57 K 0.29388534264716 0.33333333333333 0.08333333333333 39.098 > 17 58 K 0.00000000000000 0.37278132401951 0.25000000000000 39.098 > 18 59 K 0.62721867598049 0.62721867598049 0.25000000000000 39.098 > 19 60 K 0.37278132401951 0.00000000000000 0.25000000000000 39.098 > 20 *61 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 21 62 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 > 22 63 Fe 0.66666666666667 0.33333333333333 0.33333333333333 55.845 > 21 64 Fe 0.66666666666667 0.33333333333333 0.83333333333333 55.845 > 22 65 Fe 0.33333333333333 0.66666666666667 0.66666666666667 55.845 > 21 66 Fe 0.33333333333333 0.66666666666667 0.16666666666667 55.845 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2559940 -0.0000000 0.0000000 0.0000000 3.2559940 0.0000000 0.0000000 0.0000000 3.2109538 -------------------------- Born effective charges -------------------------- 1 Na 0.7704184 0.0000000 0.0000000 0.0000000 0.7704184 -0.0000000 -0.0000000 0.0000000 1.5559976 2 Na 0.7704184 0.0000000 0.0000000 0.0000000 0.7704184 -0.0000000 -0.0000000 0.0000000 1.5559976 3 Cl -1.0962738 -0.0372404 -0.2616281 -0.0266871 -0.6739455 -0.0196977 -0.2946135 -0.0089388 -0.9268918 4 Cl -0.8072090 0.1935788 0.1478728 0.2041321 -0.9630103 -0.2167278 0.1550480 -0.2506733 -0.9268918 5 Cl -0.7518461 -0.1721683 0.1137554 -0.1616150 -1.0183732 0.2364255 0.1395655 0.2596122 -0.9268918 6 Cl -1.0962738 0.0372404 0.2616281 0.0266871 -0.6739455 -0.0196977 0.2946135 -0.0089388 -0.9268918 7 Cl -0.7518461 0.1721683 -0.1137554 0.1616150 -1.0183732 0.2364255 -0.1395655 0.2596122 -0.9268918 8 Cl -0.8072090 -0.1935788 -0.1478728 -0.2041321 -0.9630103 -0.2167278 -0.1550480 -0.2506733 -0.9268918 9 Cl -0.8072090 -0.1935788 -0.1478728 -0.2041321 -0.9630103 -0.2167278 -0.1550480 -0.2506733 -0.9268918 10 Cl -0.7518461 0.1721683 -0.1137554 0.1616150 -1.0183732 0.2364255 -0.1395655 0.2596122 -0.9268918 11 Cl -1.0962738 0.0372404 0.2616281 0.0266871 -0.6739455 -0.0196977 0.2946135 -0.0089388 -0.9268918 12 Cl -0.7518461 -0.1721683 0.1137554 -0.1616150 -1.0183732 0.2364255 0.1395655 0.2596122 -0.9268918 13 Cl -0.8072090 0.1935788 0.1478728 0.2041321 -0.9630103 -0.2167278 0.1550480 -0.2506733 -0.9268918 14 Cl -1.0962738 -0.0372404 -0.2616281 -0.0266871 -0.6739455 -0.0196977 -0.2946135 -0.0089388 -0.9268918 15 K 1.3776700 0.0866136 -0.1752575 0.0866136 1.2776572 -0.1011850 -0.1601328 -0.0924527 1.0914926 16 K 1.3776700 -0.0866136 0.1752575 -0.0866136 1.2776572 -0.1011850 0.1601328 -0.0924527 1.0914926 17 K 1.2276508 -0.0000000 -0.0000000 0.0000000 1.4276764 0.2023700 -0.0000000 0.1849054 1.0914926 18 K 1.3776700 0.0866136 -0.1752575 0.0866136 1.2776572 -0.1011850 -0.1601328 -0.0924527 1.0914926 19 K 1.3776700 -0.0866136 0.1752575 -0.0866136 1.2776572 -0.1011850 0.1601328 -0.0924527 1.0914926 20 K 1.2276508 -0.0000000 -0.0000000 0.0000000 1.4276764 0.2023700 -0.0000000 0.1849054 1.0914926 21 Fe 0.5572485 -0.0406289 0.0000000 0.0406289 0.5572485 -0.0000000 -0.0000000 0.0000000 0.7308753 22 Fe 0.5572485 0.0406289 0.0000000 -0.0406289 0.5572485 -0.0000000 -0.0000000 0.0000000 0.7308753 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 301 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.306 Solver_block: 200 / 240 - Time: 0.315 Solver_block: 240 / 240 - Time: 0.141 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.775 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 301 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:19:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:19:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.865987515074063 3.386729470890987 4.523483196666663 b -5.865987515074051 3.386729470890987 4.523483196666663 c 0.000000000000000 -6.773458941781974 4.523483196666663 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Cl 0.27107913248455 0.95475914835388 0.07641296734832 35.453 4 Cl 0.07641296734832 0.27107913248455 0.95475914835388 35.453 5 Cl 0.95475914835388 0.07641296734832 0.27107913248455 35.453 6 Cl 0.54524085164612 0.22892086751545 0.42358703265168 35.453 7 Cl 0.42358703265168 0.54524085164613 0.22892086751545 35.453 8 Cl 0.22892086751545 0.42358703265168 0.54524085164612 35.453 9 Cl 0.77107913248455 0.57641296734832 0.45475914835388 35.453 10 Cl 0.57641296734832 0.45475914835388 0.77107913248455 35.453 11 Cl 0.45475914835388 0.77107913248455 0.57641296734832 35.453 12 Cl 0.04524085164612 0.92358703265168 0.72892086751545 35.453 13 Cl 0.92358703265168 0.72892086751545 0.04524085164612 35.453 14 Cl 0.72892086751545 0.04524085164613 0.92358703265168 35.453 15 K 0.75000000000000 0.37721867598049 0.12278132401951 39.098 16 K 0.12278132401951 0.75000000000000 0.37721867598049 39.098 17 K 0.37721867598049 0.12278132401951 0.75000000000000 39.098 18 K 0.25000000000000 0.62278132401951 0.87721867598049 39.098 19 K 0.87721867598049 0.25000000000000 0.62278132401951 39.098 20 K 0.62278132401951 0.87721867598049 0.25000000000000 39.098 21 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 22 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.731975030148114 0.000000000000000 0.000000000000000 b -5.865987515074057 10.160188412672971 0.000000000000000 c 0.000000000000000 0.000000000000000 13.570449590000003 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 1 4 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 2 5 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 1 6 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 2 7 Cl 0.83699538308897 0.35767078204726 0.43408374939558 35.453 > 7 8 Cl 0.64232921795274 0.47932460104170 0.43408374939558 35.453 > 8 9 Cl 0.52067539895829 0.16300461691103 0.43408374939558 35.453 > 9 10 Cl 0.14599126770837 0.97566255128607 0.39924958393775 35.453 > 10 11 Cl 0.02433744871393 0.17032871642230 0.39924958393775 35.453 > 11 12 Cl 0.82967128357770 0.85400873229163 0.39924958393775 35.453 > 12 13 Cl 0.17032871642230 0.14599126770837 0.60075041606225 35.453 > 13 14 Cl 0.97566255128607 0.82967128357770 0.60075041606225 35.453 > 14 15 Cl 0.85400873229163 0.02433744871393 0.60075041606225 35.453 > 15 16 Cl 0.47932460104170 0.83699538308897 0.56591625060442 35.453 > 16 17 Cl 0.35767078204726 0.52067539895829 0.56591625060442 35.453 > 17 18 Cl 0.16300461691103 0.64232921795274 0.56591625060442 35.453 > 18 19 Cl 0.50366204975563 0.69100411538060 0.76741708272891 35.453 > 7 20 Cl 0.30899588461941 0.81265793437504 0.76741708272891 35.453 > 8 21 Cl 0.18734206562496 0.49633795024437 0.76741708272891 35.453 > 9 22 Cl 0.81265793437504 0.30899588461941 0.73258291727109 35.453 > 10 23 Cl 0.69100411538060 0.50366204975563 0.73258291727109 35.453 > 11 24 Cl 0.49633795024437 0.18734206562496 0.73258291727109 35.453 > 12 25 Cl 0.83699538308897 0.47932460104170 0.93408374939558 35.453 > 13 26 Cl 0.64232921795274 0.16300461691103 0.93408374939558 35.453 > 14 27 Cl 0.52067539895829 0.35767078204726 0.93408374939558 35.453 > 15 28 Cl 0.14599126770837 0.17032871642230 0.89924958393775 35.453 > 16 29 Cl 0.02433744871393 0.85400873229163 0.89924958393775 35.453 > 17 30 Cl 0.82967128357770 0.97566255128607 0.89924958393775 35.453 > 18 31 Cl 0.17032871642230 0.02433744871393 0.10075041606225 35.453 > 7 32 Cl 0.97566255128607 0.14599126770837 0.10075041606225 35.453 > 8 33 Cl 0.85400873229163 0.82967128357770 0.10075041606225 35.453 > 9 34 Cl 0.47932460104170 0.64232921795274 0.06591625060442 35.453 > 10 35 Cl 0.35767078204726 0.83699538308897 0.06591625060442 35.453 > 11 36 Cl 0.16300461691103 0.52067539895829 0.06591625060442 35.453 > 12 37 Cl 0.50366204975563 0.81265793437504 0.26741708272892 35.453 > 13 38 Cl 0.30899588461941 0.49633795024437 0.26741708272892 35.453 > 14 39 Cl 0.18734206562496 0.69100411538060 0.26741708272892 35.453 > 15 40 Cl 0.81265793437504 0.50366204975563 0.23258291727108 35.453 > 16 41 Cl 0.69100411538060 0.18734206562496 0.23258291727108 35.453 > 17 42 Cl 0.49633795024437 0.30899588461941 0.23258291727108 35.453 > 18 43 K 0.33333333333333 0.29388534264716 0.41666666666667 39.098 > 43 44 K 0.70611465735284 0.03944799068617 0.41666666666667 39.098 > 44 45 K 0.96055200931383 0.66666666666667 0.41666666666667 39.098 > 45 46 K 0.66666666666667 0.70611465735284 0.58333333333333 39.098 > 46 47 K 0.29388534264716 0.96055200931383 0.58333333333333 39.098 > 47 48 K 0.03944799068617 0.33333333333333 0.58333333333333 39.098 > 48 49 K 0.00000000000000 0.62721867598049 0.75000000000000 39.098 > 43 50 K 0.37278132401951 0.37278132401951 0.75000000000000 39.098 > 44 51 K 0.62721867598049 0.00000000000000 0.75000000000000 39.098 > 45 52 K 0.33333333333333 0.03944799068617 0.91666666666667 39.098 > 46 53 K 0.96055200931383 0.29388534264716 0.91666666666667 39.098 > 47 54 K 0.70611465735284 0.66666666666667 0.91666666666667 39.098 > 48 55 K 0.66666666666667 0.96055200931383 0.08333333333333 39.098 > 43 56 K 0.03944799068617 0.70611465735284 0.08333333333333 39.098 > 44 57 K 0.29388534264716 0.33333333333333 0.08333333333333 39.098 > 45 58 K 0.00000000000000 0.37278132401951 0.25000000000000 39.098 > 46 59 K 0.62721867598049 0.62721867598049 0.25000000000000 39.098 > 47 60 K 0.37278132401951 0.00000000000000 0.25000000000000 39.098 > 48 61 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 61 62 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 > 62 63 Fe 0.66666666666667 0.33333333333333 0.33333333333333 55.845 > 61 64 Fe 0.66666666666667 0.33333333333333 0.83333333333333 55.845 > 62 65 Fe 0.33333333333333 0.66666666666667 0.66666666666667 55.845 > 61 66 Fe 0.33333333333333 0.66666666666667 0.16666666666667 55.845 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2559940 -0.0000000 0.0000000 0.0000000 3.2559940 0.0000000 0.0000000 0.0000000 3.2109538 -------------------------- Born effective charges -------------------------- 1 Na 0.7704184 0.0000000 0.0000000 0.0000000 0.7704184 -0.0000000 -0.0000000 0.0000000 1.5559976 2 Na 0.7704184 0.0000000 0.0000000 0.0000000 0.7704184 -0.0000000 -0.0000000 0.0000000 1.5559976 3 Cl -1.0962738 -0.0372404 -0.2616281 -0.0266871 -0.6739455 -0.0196977 -0.2946135 -0.0089388 -0.9268918 4 Cl -0.8072090 0.1935788 0.1478728 0.2041321 -0.9630103 -0.2167278 0.1550480 -0.2506733 -0.9268918 5 Cl -0.7518461 -0.1721683 0.1137554 -0.1616150 -1.0183732 0.2364255 0.1395655 0.2596122 -0.9268918 6 Cl -1.0962738 0.0372404 0.2616281 0.0266871 -0.6739455 -0.0196977 0.2946135 -0.0089388 -0.9268918 7 Cl -0.7518461 0.1721683 -0.1137554 0.1616150 -1.0183732 0.2364255 -0.1395655 0.2596122 -0.9268918 8 Cl -0.8072090 -0.1935788 -0.1478728 -0.2041321 -0.9630103 -0.2167278 -0.1550480 -0.2506733 -0.9268918 9 Cl -0.8072090 -0.1935788 -0.1478728 -0.2041321 -0.9630103 -0.2167278 -0.1550480 -0.2506733 -0.9268918 10 Cl -0.7518461 0.1721683 -0.1137554 0.1616150 -1.0183732 0.2364255 -0.1395655 0.2596122 -0.9268918 11 Cl -1.0962738 0.0372404 0.2616281 0.0266871 -0.6739455 -0.0196977 0.2946135 -0.0089388 -0.9268918 12 Cl -0.7518461 -0.1721683 0.1137554 -0.1616150 -1.0183732 0.2364255 0.1395655 0.2596122 -0.9268918 13 Cl -0.8072090 0.1935788 0.1478728 0.2041321 -0.9630103 -0.2167278 0.1550480 -0.2506733 -0.9268918 14 Cl -1.0962738 -0.0372404 -0.2616281 -0.0266871 -0.6739455 -0.0196977 -0.2946135 -0.0089388 -0.9268918 15 K 1.3776700 0.0866136 -0.1752575 0.0866136 1.2776572 -0.1011850 -0.1601328 -0.0924527 1.0914926 16 K 1.3776700 -0.0866136 0.1752575 -0.0866136 1.2776572 -0.1011850 0.1601328 -0.0924527 1.0914926 17 K 1.2276508 -0.0000000 -0.0000000 0.0000000 1.4276764 0.2023700 -0.0000000 0.1849054 1.0914926 18 K 1.3776700 0.0866136 -0.1752575 0.0866136 1.2776572 -0.1011850 -0.1601328 -0.0924527 1.0914926 19 K 1.3776700 -0.0866136 0.1752575 -0.0866136 1.2776572 -0.1011850 0.1601328 -0.0924527 1.0914926 20 K 1.2276508 -0.0000000 -0.0000000 0.0000000 1.4276764 0.2023700 -0.0000000 0.1849054 1.0914926 21 Fe 0.5572485 -0.0406289 0.0000000 0.0406289 0.5572485 -0.0000000 -0.0000000 0.0000000 0.7308753 22 Fe 0.5572485 0.0406289 0.0000000 -0.0406289 0.5572485 -0.0000000 -0.0000000 0.0000000 0.7308753 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:19:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:19:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.865987515074063 3.386729470890987 4.523483196666663 b -5.865987515074051 3.386729470890987 4.523483196666663 c 0.000000000000000 -6.773458941781974 4.523483196666663 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Cl 0.27107913248455 0.95475914835388 0.07641296734832 35.453 4 Cl 0.07641296734832 0.27107913248455 0.95475914835388 35.453 5 Cl 0.95475914835388 0.07641296734832 0.27107913248455 35.453 6 Cl 0.54524085164612 0.22892086751545 0.42358703265168 35.453 7 Cl 0.42358703265168 0.54524085164613 0.22892086751545 35.453 8 Cl 0.22892086751545 0.42358703265168 0.54524085164612 35.453 9 Cl 0.77107913248455 0.57641296734832 0.45475914835388 35.453 10 Cl 0.57641296734832 0.45475914835388 0.77107913248455 35.453 11 Cl 0.45475914835388 0.77107913248455 0.57641296734832 35.453 12 Cl 0.04524085164612 0.92358703265168 0.72892086751545 35.453 13 Cl 0.92358703265168 0.72892086751545 0.04524085164612 35.453 14 Cl 0.72892086751545 0.04524085164613 0.92358703265168 35.453 15 K 0.75000000000000 0.37721867598049 0.12278132401951 39.098 16 K 0.12278132401951 0.75000000000000 0.37721867598049 39.098 17 K 0.37721867598049 0.12278132401951 0.75000000000000 39.098 18 K 0.25000000000000 0.62278132401951 0.87721867598049 39.098 19 K 0.87721867598049 0.25000000000000 0.62278132401951 39.098 20 K 0.62278132401951 0.87721867598049 0.25000000000000 39.098 21 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 22 Fe 0.50000000000000 0.50000000000000 0.50000000000000 55.845 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.731975030148114 0.000000000000000 0.000000000000000 b -5.865987515074057 10.160188412672971 0.000000000000000 c 0.000000000000000 0.000000000000000 13.570449590000003 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 1 4 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 2 5 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 1 6 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 2 7 Cl 0.83699538308897 0.35767078204726 0.43408374939558 35.453 > 7 8 Cl 0.64232921795274 0.47932460104170 0.43408374939558 35.453 > 8 9 Cl 0.52067539895829 0.16300461691103 0.43408374939558 35.453 > 9 10 Cl 0.14599126770837 0.97566255128607 0.39924958393775 35.453 > 10 11 Cl 0.02433744871393 0.17032871642230 0.39924958393775 35.453 > 11 12 Cl 0.82967128357770 0.85400873229163 0.39924958393775 35.453 > 12 13 Cl 0.17032871642230 0.14599126770837 0.60075041606225 35.453 > 13 14 Cl 0.97566255128607 0.82967128357770 0.60075041606225 35.453 > 14 15 Cl 0.85400873229163 0.02433744871393 0.60075041606225 35.453 > 15 16 Cl 0.47932460104170 0.83699538308897 0.56591625060442 35.453 > 16 17 Cl 0.35767078204726 0.52067539895829 0.56591625060442 35.453 > 17 18 Cl 0.16300461691103 0.64232921795274 0.56591625060442 35.453 > 18 19 Cl 0.50366204975563 0.69100411538060 0.76741708272891 35.453 > 7 20 Cl 0.30899588461941 0.81265793437504 0.76741708272891 35.453 > 8 21 Cl 0.18734206562496 0.49633795024437 0.76741708272891 35.453 > 9 22 Cl 0.81265793437504 0.30899588461941 0.73258291727109 35.453 > 10 23 Cl 0.69100411538060 0.50366204975563 0.73258291727109 35.453 > 11 24 Cl 0.49633795024437 0.18734206562496 0.73258291727109 35.453 > 12 25 Cl 0.83699538308897 0.47932460104170 0.93408374939558 35.453 > 13 26 Cl 0.64232921795274 0.16300461691103 0.93408374939558 35.453 > 14 27 Cl 0.52067539895829 0.35767078204726 0.93408374939558 35.453 > 15 28 Cl 0.14599126770837 0.17032871642230 0.89924958393775 35.453 > 16 29 Cl 0.02433744871393 0.85400873229163 0.89924958393775 35.453 > 17 30 Cl 0.82967128357770 0.97566255128607 0.89924958393775 35.453 > 18 31 Cl 0.17032871642230 0.02433744871393 0.10075041606225 35.453 > 7 32 Cl 0.97566255128607 0.14599126770837 0.10075041606225 35.453 > 8 33 Cl 0.85400873229163 0.82967128357770 0.10075041606225 35.453 > 9 34 Cl 0.47932460104170 0.64232921795274 0.06591625060442 35.453 > 10 35 Cl 0.35767078204726 0.83699538308897 0.06591625060442 35.453 > 11 36 Cl 0.16300461691103 0.52067539895829 0.06591625060442 35.453 > 12 37 Cl 0.50366204975563 0.81265793437504 0.26741708272892 35.453 > 13 38 Cl 0.30899588461941 0.49633795024437 0.26741708272892 35.453 > 14 39 Cl 0.18734206562496 0.69100411538060 0.26741708272892 35.453 > 15 40 Cl 0.81265793437504 0.50366204975563 0.23258291727108 35.453 > 16 41 Cl 0.69100411538060 0.18734206562496 0.23258291727108 35.453 > 17 42 Cl 0.49633795024437 0.30899588461941 0.23258291727108 35.453 > 18 43 K 0.33333333333333 0.29388534264716 0.41666666666667 39.098 > 43 44 K 0.70611465735284 0.03944799068617 0.41666666666667 39.098 > 44 45 K 0.96055200931383 0.66666666666667 0.41666666666667 39.098 > 45 46 K 0.66666666666667 0.70611465735284 0.58333333333333 39.098 > 46 47 K 0.29388534264716 0.96055200931383 0.58333333333333 39.098 > 47 48 K 0.03944799068617 0.33333333333333 0.58333333333333 39.098 > 48 49 K 0.00000000000000 0.62721867598049 0.75000000000000 39.098 > 43 50 K 0.37278132401951 0.37278132401951 0.75000000000000 39.098 > 44 51 K 0.62721867598049 0.00000000000000 0.75000000000000 39.098 > 45 52 K 0.33333333333333 0.03944799068617 0.91666666666667 39.098 > 46 53 K 0.96055200931383 0.29388534264716 0.91666666666667 39.098 > 47 54 K 0.70611465735284 0.66666666666667 0.91666666666667 39.098 > 48 55 K 0.66666666666667 0.96055200931383 0.08333333333333 39.098 > 43 56 K 0.03944799068617 0.70611465735284 0.08333333333333 39.098 > 44 57 K 0.29388534264716 0.33333333333333 0.08333333333333 39.098 > 45 58 K 0.00000000000000 0.37278132401951 0.25000000000000 39.098 > 46 59 K 0.62721867598049 0.62721867598049 0.25000000000000 39.098 > 47 60 K 0.37278132401951 0.00000000000000 0.25000000000000 39.098 > 48 61 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 61 62 Fe 0.00000000000000 0.00000000000000 0.50000000000000 55.845 > 62 63 Fe 0.66666666666667 0.33333333333333 0.33333333333333 55.845 > 61 64 Fe 0.66666666666667 0.33333333333333 0.83333333333333 55.845 > 62 65 Fe 0.33333333333333 0.66666666666667 0.66666666666667 55.845 > 61 66 Fe 0.33333333333333 0.66666666666667 0.16666666666667 55.845 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2559940 -0.0000000 0.0000000 0.0000000 3.2559940 0.0000000 0.0000000 0.0000000 3.2109538 -------------------------- Born effective charges -------------------------- 1 Na 0.7704184 0.0000000 0.0000000 0.0000000 0.7704184 -0.0000000 -0.0000000 0.0000000 1.5559976 2 Na 0.7704184 0.0000000 0.0000000 0.0000000 0.7704184 -0.0000000 -0.0000000 0.0000000 1.5559976 3 Cl -1.0962738 -0.0372404 -0.2616281 -0.0266871 -0.6739455 -0.0196977 -0.2946135 -0.0089388 -0.9268918 4 Cl -0.8072090 0.1935788 0.1478728 0.2041321 -0.9630103 -0.2167278 0.1550480 -0.2506733 -0.9268918 5 Cl -0.7518461 -0.1721683 0.1137554 -0.1616150 -1.0183732 0.2364255 0.1395655 0.2596122 -0.9268918 6 Cl -1.0962738 0.0372404 0.2616281 0.0266871 -0.6739455 -0.0196977 0.2946135 -0.0089388 -0.9268918 7 Cl -0.7518461 0.1721683 -0.1137554 0.1616150 -1.0183732 0.2364255 -0.1395655 0.2596122 -0.9268918 8 Cl -0.8072090 -0.1935788 -0.1478728 -0.2041321 -0.9630103 -0.2167278 -0.1550480 -0.2506733 -0.9268918 9 Cl -0.8072090 -0.1935788 -0.1478728 -0.2041321 -0.9630103 -0.2167278 -0.1550480 -0.2506733 -0.9268918 10 Cl -0.7518461 0.1721683 -0.1137554 0.1616150 -1.0183732 0.2364255 -0.1395655 0.2596122 -0.9268918 11 Cl -1.0962738 0.0372404 0.2616281 0.0266871 -0.6739455 -0.0196977 0.2946135 -0.0089388 -0.9268918 12 Cl -0.7518461 -0.1721683 0.1137554 -0.1616150 -1.0183732 0.2364255 0.1395655 0.2596122 -0.9268918 13 Cl -0.8072090 0.1935788 0.1478728 0.2041321 -0.9630103 -0.2167278 0.1550480 -0.2506733 -0.9268918 14 Cl -1.0962738 -0.0372404 -0.2616281 -0.0266871 -0.6739455 -0.0196977 -0.2946135 -0.0089388 -0.9268918 15 K 1.3776700 0.0866136 -0.1752575 0.0866136 1.2776572 -0.1011850 -0.1601328 -0.0924527 1.0914926 16 K 1.3776700 -0.0866136 0.1752575 -0.0866136 1.2776572 -0.1011850 0.1601328 -0.0924527 1.0914926 17 K 1.2276508 -0.0000000 -0.0000000 0.0000000 1.4276764 0.2023700 -0.0000000 0.1849054 1.0914926 18 K 1.3776700 0.0866136 -0.1752575 0.0866136 1.2776572 -0.1011850 -0.1601328 -0.0924527 1.0914926 19 K 1.3776700 -0.0866136 0.1752575 -0.0866136 1.2776572 -0.1011850 0.1601328 -0.0924527 1.0914926 20 K 1.2276508 -0.0000000 -0.0000000 0.0000000 1.4276764 0.2023700 -0.0000000 0.1849054 1.0914926 21 Fe 0.5572485 -0.0406289 0.0000000 0.0406289 0.5572485 -0.0000000 -0.0000000 0.0000000 0.7308753 22 Fe 0.5572485 0.0406289 0.0000000 -0.0406289 0.5572485 -0.0000000 -0.0000000 0.0000000 0.7308753 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] 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: 287, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 32 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 1.721 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.369 ( 0.000 0.000 0.000) 0.000 4.784 ( 0.000 0.000 0.000) 0.000 4.784 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 5.101 ( 0.000 0.000 0.000) 0.000 5.240 ( 0.000 0.000 0.000) 0.000 5.316 ( 0.000 0.000 0.000) 0.000 5.316 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.805 ( 0.000 0.000 0.000) 0.000 5.805 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 6.368 ( 0.000 0.000 0.000) 0.000 6.368 ( 0.000 0.000 0.000) 0.000 6.382 ( 0.000 0.000 0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 7.043 ( 0.000 0.000 0.000) 0.000 7.073 ( 0.000 0.000 0.000) 0.000 7.447 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 8.419 ( 0.000 0.000 0.000) 0.000 8.479 ( 0.000 0.000 0.000) 0.000 8.479 ( 0.000 0.000 0.000) 0.000 8.539 ( 0.000 0.000 0.000) 0.000 8.548 ( 0.000 0.000 0.000) 0.000 8.548 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 16.169 9.335 13.285) 22.915 0.487 ( 15.094 8.714 15.904) 23.595 0.814 ( 23.868 13.780 27.362) 38.836 1.697 ( -0.433 -0.250 -3.615) 3.649 1.760 ( 1.029 0.594 2.508) 2.775 2.004 ( -2.643 -1.526 0.691) 3.129 2.278 ( -3.229 -1.864 -0.917) 3.839 2.401 ( -4.316 -2.492 -3.224) 5.935 2.469 ( -4.094 -2.364 2.969) 5.583 2.615 ( -2.017 -1.165 -3.705) 4.376 2.658 ( 0.199 0.115 -0.706) 0.742 2.693 ( -0.147 -0.085 -7.039) 7.041 2.819 ( -3.897 -2.250 2.593) 5.193 2.853 ( 1.740 1.004 -2.572) 3.263 2.884 ( 0.688 0.397 2.109) 2.254 2.889 ( -0.722 -0.417 2.441) 2.579 3.058 ( -3.774 -2.179 -0.174) 4.362 3.111 ( -3.270 -1.888 -1.223) 3.969 3.120 ( -2.288 -1.321 -0.022) 2.642 3.127 ( -1.581 -0.913 -0.338) 1.857 3.293 ( 6.499 3.752 0.031) 7.504 3.364 ( 6.004 3.467 -2.146) 7.258 3.455 ( 2.834 1.636 -4.792) 5.803 3.466 ( 3.485 2.012 -4.445) 5.996 3.638 ( 2.183 1.260 5.799) 6.323 3.732 ( 0.795 0.459 6.060) 6.129 3.767 ( 2.656 1.533 2.777) 4.137 3.995 ( -2.085 -1.204 -2.206) 3.266 4.002 ( -2.381 -1.374 -0.606) 2.815 4.146 ( 1.277 0.737 2.674) 3.053 4.213 ( -0.848 -0.489 1.025) 1.417 4.278 ( -0.125 -0.072 -2.513) 2.517 4.354 ( -1.436 -0.829 0.083) 1.660 4.426 ( 4.532 2.617 -18.225) 18.962 4.674 ( -0.254 -0.147 -12.783) 12.786 4.692 ( 0.230 0.133 -11.420) 11.423 5.021 ( -0.892 -0.515 7.907) 7.974 5.045 ( 0.661 0.382 8.723) 8.756 5.185 ( -4.330 -2.500 0.546) 5.029 5.213 ( -4.007 -2.314 1.192) 4.778 5.324 ( -1.122 -0.648 1.831) 2.243 5.344 ( 2.402 1.387 -0.063) 2.775 5.465 ( -1.012 -0.584 2.814) 3.047 5.476 ( 0.076 0.044 1.344) 1.347 5.497 ( 1.003 0.579 3.849) 4.020 5.517 ( 4.124 2.381 1.743) 5.071 5.790 ( -0.774 -0.447 -1.023) 1.359 5.790 ( -0.412 -0.238 -1.850) 1.910 5.873 ( -0.413 -0.239 -2.913) 2.952 5.930 ( -1.702 -0.983 -0.298) 1.988 6.020 ( 4.750 2.743 -1.166) 5.608 6.338 ( -1.534 -0.886 -0.405) 1.817 6.373 ( 0.369 0.213 0.349) 0.550 6.409 ( 1.653 0.954 -0.579) 1.994 6.534 ( -1.071 -0.619 -1.579) 2.006 6.539 ( -1.227 -0.708 -0.726) 1.592 7.058 ( 0.995 0.574 1.097) 1.588 7.219 ( -8.426 -4.865 13.017) 16.252 7.449 ( 0.260 0.150 0.059) 0.306 7.544 ( -0.686 -0.396 -0.768) 1.104 8.458 ( -0.967 -0.558 2.956) 3.159 8.501 ( -0.640 -0.369 1.910) 2.048 8.503 ( 0.846 0.488 1.413) 1.718 8.543 ( 0.311 0.180 -0.301) 0.468 8.555 ( 0.935 0.540 0.994) 1.467 8.796 ( 0.569 0.329 -2.398) 2.486 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 14.836 8.565 12.609) 21.271 0.956 ( 14.496 8.369 14.455) 22.116 1.541 ( 19.715 11.382 20.744) 30.798 1.591 ( -4.662 -2.692 -7.208) 8.997 1.696 ( -6.966 -4.022 -5.125) 9.538 2.050 ( 3.345 1.931 6.867) 7.879 2.203 ( -4.339 -2.505 0.416) 5.028 2.298 ( -3.549 -2.049 0.944) 4.205 2.372 ( -7.223 -4.170 -0.299) 8.346 2.491 ( -3.149 -1.818 -7.595) 8.420 2.631 ( 3.479 2.009 -8.593) 9.486 2.642 ( -2.558 -1.477 2.213) 3.691 2.774 ( -1.573 -0.908 -0.810) 1.989 2.842 ( 0.814 0.470 -2.312) 2.496 2.873 ( -2.489 -1.437 -1.463) 3.225 2.911 ( -1.288 -0.744 1.143) 1.876 2.988 ( -3.058 -1.766 -3.001) 4.634 3.002 ( -2.406 -1.389 -0.238) 2.789 3.084 ( -0.630 -0.364 0.009) 0.727 3.121 ( -0.820 -0.473 0.188) 0.965 3.393 ( 3.527 2.037 0.038) 4.073 3.428 ( 2.924 1.688 -2.290) 4.080 3.500 ( 2.959 1.709 2.650) 4.324 3.514 ( 4.934 2.849 -1.156) 5.814 3.766 ( 1.295 0.748 7.919) 8.059 3.816 ( 0.856 0.494 5.469) 5.558 3.847 ( 1.451 0.838 3.054) 3.484 3.915 ( -2.075 -1.198 -3.727) 4.431 3.949 ( -2.064 -1.191 -0.411) 2.418 4.167 ( 0.242 0.139 -9.443) 9.447 4.223 ( -0.846 -0.488 3.654) 3.783 4.251 ( 0.041 0.024 1.060) 1.061 4.293 ( -1.080 -0.623 -2.403) 2.707 4.329 ( -1.660 -0.959 1.398) 2.373 4.519 ( 1.035 0.597 -12.622) 12.679 4.548 ( -0.944 -0.545 -10.307) 10.364 5.066 ( -4.746 -2.740 6.624) 8.597 5.094 ( -0.297 -0.171 -2.904) 2.924 5.152 ( 0.143 0.083 2.861) 2.866 5.210 ( 2.774 1.602 1.683) 3.619 5.302 ( -1.497 -0.864 -0.875) 1.937 5.359 ( 0.277 0.160 -2.348) 2.370 5.515 ( 0.601 0.347 3.714) 3.779 5.523 ( 0.970 0.560 6.022) 6.126 5.586 ( 1.533 0.885 6.215) 6.462 5.602 ( 2.955 1.706 0.173) 3.417 5.744 ( -0.890 -0.514 -3.568) 3.713 5.766 ( -0.375 -0.217 -0.044) 0.436 5.807 ( -1.071 -0.618 -5.540) 5.677 5.871 ( -2.254 -1.301 -2.639) 3.707 6.116 ( 2.447 1.413 4.776) 5.550 6.295 ( -1.443 -0.833 -2.578) 3.070 6.394 ( 1.106 0.639 0.886) 1.555 6.426 ( 0.621 0.359 0.302) 0.778 6.488 ( -0.952 -0.550 -2.485) 2.718 6.498 ( -1.691 -0.976 -1.131) 2.256 7.107 ( 2.407 1.390 1.366) 3.097 7.210 ( -4.226 -2.440 4.690) 6.768 7.460 ( 0.656 0.379 0.329) 0.826 7.515 ( -1.055 -0.609 -1.100) 1.641 8.481 ( 0.558 0.322 1.263) 1.418 8.515 ( -0.471 -0.272 2.001) 2.073 8.517 ( -0.086 -0.050 -0.099) 0.140 8.540 ( 0.137 0.079 -0.799) 0.815 8.621 ( 2.327 1.343 3.448) 4.371 8.765 ( -0.463 -0.267 -2.944) 2.992 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -11.196 -6.464 -10.683) 16.771 1.327 ( 11.196 6.464 10.683) 16.771 1.378 ( -12.673 -7.317 -11.547) 18.640 1.378 ( 12.673 7.317 11.547) 18.640 2.052 ( -12.346 -7.128 -6.668) 15.738 2.052 ( 12.346 7.128 6.668) 15.738 2.213 ( -4.718 -2.724 -5.089) 7.455 2.213 ( 4.718 2.724 5.089) 7.455 2.331 ( -1.172 -0.677 -8.985) 9.086 2.331 ( 1.172 0.677 8.985) 9.086 2.624 ( 6.539 3.775 -8.710) 11.527 2.624 ( -6.539 -3.775 8.710) 11.527 2.774 ( -4.987 -2.879 1.963) 6.084 2.774 ( 4.987 2.879 -1.963) 6.084 2.855 ( -3.073 -1.774 1.009) 3.689 2.855 ( 3.073 1.774 -1.009) 3.689 2.971 ( -1.178 -0.680 0.492) 1.446 2.971 ( 1.178 0.680 -0.492) 1.446 3.098 ( -1.074 -0.620 -0.625) 1.389 3.098 ( 1.074 0.620 0.625) 1.389 3.434 ( 0.016 0.009 -1.327) 1.327 3.434 ( -0.016 -0.009 1.327) 1.327 3.563 ( 1.507 0.870 -3.176) 3.622 3.563 ( -1.507 -0.870 3.176) 3.622 3.837 ( -0.323 -0.187 -4.328) 4.344 3.837 ( 0.323 0.187 4.328) 4.344 3.894 ( -0.420 -0.243 -1.003) 1.114 3.894 ( 0.420 0.243 1.003) 1.114 3.983 ( -1.577 -0.910 -12.288) 12.423 3.983 ( 1.577 0.910 12.288) 12.423 4.248 ( 0.941 0.543 -2.232) 2.483 4.248 ( -0.941 -0.543 2.232) 2.483 4.332 ( -0.505 -0.291 -1.265) 1.392 4.332 ( 0.505 0.291 1.265) 1.392 4.439 ( -2.258 -1.304 1.503) 3.009 4.439 ( 2.258 1.304 -1.503) 3.009 5.057 ( 3.364 1.942 -6.260) 7.367 5.057 ( -3.364 -1.942 6.260) 7.367 5.218 ( -0.910 -0.525 -4.080) 4.213 5.218 ( 0.910 0.525 4.080) 4.213 5.313 ( -0.994 -0.574 -3.387) 3.577 5.313 ( 0.994 0.574 3.387) 3.577 5.567 ( -0.305 -0.176 -1.871) 1.904 5.567 ( 0.305 0.176 1.871) 1.904 5.659 ( -1.368 -0.790 -2.855) 3.263 5.659 ( 1.368 0.790 2.855) 3.263 5.707 ( -1.082 -0.625 -5.625) 5.762 5.707 ( 1.082 0.625 5.625) 5.762 5.796 ( -1.769 -1.021 -2.514) 3.239 5.796 ( 1.769 1.021 2.514) 3.239 6.217 ( -1.758 -1.015 -4.936) 5.337 6.217 ( 1.758 1.015 4.936) 5.337 6.434 ( -2.107 -1.216 0.155) 2.438 6.434 ( 2.107 1.216 -0.155) 2.438 6.457 ( -1.956 -1.129 0.849) 2.413 6.457 ( 1.956 1.129 -0.849) 2.413 7.170 ( -3.356 -1.938 0.593) 3.920 7.170 ( 3.356 1.938 -0.593) 3.920 7.483 ( -0.991 -0.572 -0.794) 1.392 7.483 ( 0.991 0.572 0.794) 1.392 8.505 ( -0.663 -0.383 -0.592) 0.968 8.505 ( 0.663 0.383 0.592) 0.968 8.530 ( 0.357 0.206 -1.608) 1.660 8.530 ( -0.357 -0.206 1.608) 1.660 8.705 ( -1.598 -0.923 -3.627) 4.070 8.705 ( 1.598 0.923 3.627) 4.070 ======================= Grid point 8 (5/32) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -0.000 9.705 18.735) 21.100 0.701 ( -0.000 10.691 20.128) 22.791 1.223 ( -0.000 18.374 33.325) 38.055 1.674 ( -0.000 -2.769 1.599) 3.198 1.802 ( -0.000 3.861 0.075) 3.862 2.008 ( 0.000 -2.302 0.154) 2.307 2.206 ( 0.000 -8.374 -4.020) 9.289 2.342 ( 0.000 -6.099 -3.740) 7.154 2.542 ( 0.000 -3.313 -3.565) 4.867 2.556 ( 0.000 0.286 -1.661) 1.685 2.571 ( 0.000 0.512 -9.513) 9.526 2.649 ( 0.000 4.688 -4.556) 6.538 2.810 ( -0.000 -3.711 1.202) 3.901 2.861 ( 0.000 -4.773 1.299) 4.947 2.883 ( -0.000 -0.854 3.149) 3.263 2.946 ( -0.000 0.472 3.257) 3.291 3.089 ( -0.000 -3.069 0.934) 3.208 3.114 ( 0.000 -0.068 -0.956) 0.958 3.128 ( -0.000 -4.604 1.523) 4.850 3.162 ( -0.000 -1.231 1.930) 2.289 3.212 ( 0.000 3.752 -7.221) 8.137 3.304 ( 0.000 7.879 -5.038) 9.352 3.428 ( -0.000 6.622 -1.275) 6.744 3.457 ( -0.000 8.110 0.677) 8.138 3.728 ( -0.000 0.513 9.350) 9.364 3.773 ( -0.000 -0.981 3.649) 3.779 3.819 ( -0.000 2.009 4.165) 4.624 3.983 ( 0.000 -2.109 -1.966) 2.883 3.987 ( 0.000 -1.402 -2.486) 2.854 4.127 ( 0.000 2.592 -6.432) 6.935 4.214 ( 0.000 -4.942 0.538) 4.971 4.259 ( -0.000 0.566 3.461) 3.507 4.340 ( -0.000 -0.257 1.187) 1.214 4.355 ( 0.000 -1.485 0.288) 1.513 4.513 ( 0.000 0.322 -13.577) 13.581 4.549 ( 0.000 1.778 -11.038) 11.180 5.119 ( -0.000 -0.108 5.539) 5.540 5.137 ( -0.000 -0.167 5.113) 5.116 5.142 ( 0.000 -5.188 -6.296) 8.159 5.187 ( 0.000 -2.870 -0.278) 2.884 5.272 ( 0.000 0.029 -0.687) 0.687 5.392 ( 0.000 4.478 -3.487) 5.676 5.517 ( -0.000 -0.072 3.319) 3.319 5.517 ( -0.000 0.225 4.211) 4.217 5.546 ( -0.000 2.428 5.538) 6.047 5.547 ( -0.000 1.998 3.960) 4.436 5.754 ( 0.000 -0.705 -2.717) 2.807 5.775 ( 0.000 0.376 -2.545) 2.572 5.854 ( 0.000 1.000 -6.773) 6.846 5.859 ( 0.000 0.807 -3.519) 3.610 6.077 ( -0.000 0.180 7.978) 7.980 6.326 ( 0.000 -2.300 -1.248) 2.616 6.367 ( 0.000 -0.312 -0.123) 0.335 6.396 ( 0.000 1.793 -1.267) 2.196 6.498 ( 0.000 -2.993 -2.360) 3.811 6.540 ( 0.000 -0.187 -0.515) 0.548 7.073 ( -0.000 0.810 1.535) 1.736 7.316 ( -0.000 -7.420 3.535) 8.219 7.450 ( -0.000 0.215 0.231) 0.316 7.532 ( 0.000 -0.783 -1.135) 1.379 8.489 ( -0.000 -1.336 1.408) 1.941 8.493 ( -0.000 0.203 0.449) 0.493 8.539 ( 0.000 0.611 -0.409) 0.735 8.561 ( -0.000 -0.293 1.414) 1.444 8.576 ( -0.000 1.289 4.722) 4.895 8.769 ( 0.000 0.111 -1.779) 1.782 ======================= Grid point 9 (6/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 9.056 9.135 15.454) 20.107 1.069 ( 6.520 8.641 17.375) 20.471 1.605 ( -6.261 -2.094 1.817) 6.847 1.706 ( -8.230 -2.562 -3.146) 9.176 1.803 ( 0.925 11.625 20.336) 23.442 2.034 ( 6.187 -1.060 1.583) 6.474 2.124 ( 5.120 -6.536 -2.695) 8.729 2.257 ( 2.415 -5.318 -4.010) 7.084 2.366 ( -1.037 -8.164 -10.553) 13.383 2.481 ( -3.739 1.069 -1.925) 4.339 2.532 ( -4.357 4.016 -3.928) 7.109 2.649 ( 1.966 3.224 -2.253) 4.397 2.792 ( -0.924 -0.823 0.034) 1.237 2.816 ( -2.248 -2.778 0.550) 3.616 2.920 ( -1.890 -0.575 3.634) 4.136 2.966 ( -3.592 -0.086 1.646) 3.952 3.004 ( -3.706 -1.694 -3.381) 5.295 3.059 ( -4.786 1.662 -0.785) 5.127 3.093 ( -1.711 -0.638 1.296) 2.239 3.133 ( -0.195 -1.641 0.972) 1.917 3.298 ( 8.479 -0.933 1.080) 8.599 3.345 ( 4.652 2.166 -2.950) 5.919 3.485 ( 1.353 5.635 -1.344) 5.949 3.555 ( 1.107 5.863 2.666) 6.535 3.808 ( 2.283 -0.591 0.917) 2.530 3.854 ( 1.187 -0.086 5.141) 5.277 3.873 ( 1.023 0.643 2.195) 2.505 3.894 ( -1.847 -1.223 -3.222) 3.910 3.955 ( 0.692 -2.746 -1.475) 3.192 4.012 ( -0.984 -4.331 -6.122) 7.563 4.236 ( 0.204 -1.082 3.135) 3.323 4.290 ( -1.063 -0.780 0.307) 1.353 4.338 ( -0.424 0.794 -3.625) 3.735 4.377 ( -2.556 2.502 -3.594) 5.071 4.379 ( 1.255 1.351 3.314) 3.792 4.476 ( 0.275 1.294 -1.593) 2.070 4.996 ( 0.268 -1.724 -9.131) 9.296 5.119 ( -0.320 -3.862 -0.828) 3.963 5.194 ( 0.238 1.058 3.095) 3.279 5.213 ( 0.967 1.100 1.501) 2.097 5.301 ( 0.206 1.560 2.790) 3.203 5.352 ( -1.475 2.155 -5.052) 5.687 5.553 ( 0.393 -0.995 3.572) 3.729 5.573 ( 0.590 -0.708 0.349) 0.986 5.602 ( 0.701 0.463 4.973) 5.043 5.651 ( 1.051 2.287 4.593) 5.238 5.717 ( -0.884 0.580 -1.714) 2.013 5.738 ( -0.448 0.018 -5.153) 5.173 5.770 ( -0.383 0.190 -2.095) 2.138 5.823 ( 0.456 0.258 -4.956) 4.984 6.180 ( 0.704 0.141 7.370) 7.405 6.270 ( -1.587 -2.374 -2.963) 4.115 6.364 ( 1.643 -0.245 -1.642) 2.336 6.404 ( 1.745 1.490 -2.185) 3.168 6.447 ( 0.255 -3.806 -0.706) 3.880 6.527 ( -1.749 0.081 0.693) 1.883 7.106 ( 1.115 0.952 0.972) 1.759 7.272 ( -2.792 -3.828 0.800) 4.805 7.461 ( 0.451 0.324 0.602) 0.819 7.507 ( -0.571 -0.809 -0.929) 1.358 8.490 ( -0.001 0.575 0.275) 0.637 8.504 ( 0.631 0.134 -0.653) 0.918 8.536 ( -0.452 0.235 -0.164) 0.535 8.566 ( -1.568 -0.408 2.301) 2.814 8.662 ( 1.150 1.722 4.949) 5.365 8.741 ( -0.760 -0.518 -1.816) 2.036 ======================= Grid point 10 (7/32) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -13.191 -3.407 -4.973) 14.503 1.389 ( -14.881 -8.370 -8.006) 18.857 1.402 ( 8.850 8.756 12.180) 17.417 1.430 ( 6.873 4.172 12.659) 14.997 2.020 ( 2.651 -1.439 0.118) 3.019 2.103 ( -2.887 -4.127 -1.149) 5.166 2.144 ( -3.974 -6.075 -10.450) 12.724 2.204 ( 1.325 1.129 0.774) 1.906 2.229 ( 2.677 1.674 -1.917) 3.693 2.357 ( 0.604 -3.315 1.689) 3.769 2.528 ( 1.337 6.469 -2.585) 7.093 2.707 ( 2.026 4.388 -4.665) 6.717 2.785 ( 0.026 -1.572 9.507) 9.636 2.820 ( 1.055 1.995 -1.418) 2.665 2.872 ( -3.735 1.632 2.848) 4.973 2.904 ( -2.964 -1.923 1.805) 3.967 2.981 ( -1.879 1.231 -0.850) 2.402 3.027 ( -2.841 1.021 3.565) 4.671 3.110 ( -0.333 0.455 1.748) 1.837 3.120 ( -1.807 -1.469 2.042) 3.098 3.371 ( 3.097 -2.967 -1.951) 4.712 3.406 ( 5.193 -1.004 1.409) 5.474 3.507 ( 2.289 1.709 -3.689) 4.665 3.612 ( -0.925 0.526 1.660) 1.972 3.778 ( -0.974 -0.440 -6.434) 6.522 3.802 ( 0.588 -2.459 -8.691) 9.051 3.867 ( 2.482 2.337 1.149) 3.597 3.903 ( -2.171 -0.806 -0.404) 2.351 3.944 ( -0.924 -0.106 1.365) 1.652 4.079 ( 5.940 -0.721 11.430) 12.901 4.228 ( -1.872 -1.775 -3.138) 4.063 4.240 ( 0.744 0.779 -5.611) 5.714 4.272 ( -0.072 0.449 -1.877) 1.931 4.362 ( -3.302 2.863 2.108) 4.853 4.503 ( 1.864 1.463 9.540) 9.830 4.544 ( -0.044 -0.323 9.493) 9.498 4.920 ( 4.063 1.896 -7.908) 9.091 5.088 ( 0.514 -1.708 -0.875) 1.986 5.184 ( -0.919 0.326 -3.516) 3.649 5.255 ( 0.416 0.506 -4.738) 4.783 5.286 ( -1.633 -0.018 2.908) 3.335 5.356 ( 0.280 2.551 2.393) 3.509 5.539 ( -1.050 -1.904 -2.047) 2.987 5.566 ( -0.974 -0.636 -2.671) 2.914 5.631 ( -1.647 -1.566 -4.971) 5.466 5.636 ( 0.994 -1.536 0.222) 1.843 5.723 ( 0.388 1.947 4.045) 4.506 5.751 ( 0.693 1.029 -1.145) 1.688 5.780 ( 0.927 0.231 1.144) 1.491 5.800 ( 1.451 1.785 1.874) 2.967 6.182 ( -2.145 -2.042 -3.256) 4.401 6.268 ( 0.471 0.257 4.835) 4.864 6.356 ( 2.763 -1.884 -3.431) 4.791 6.409 ( 1.621 1.327 -2.276) 3.094 6.445 ( 1.434 -2.066 1.592) 2.976 6.520 ( -1.956 0.678 2.397) 3.167 7.133 ( 1.467 0.735 -1.044) 1.945 7.198 ( -3.440 -2.413 -1.147) 4.355 7.483 ( 0.076 -0.130 0.217) 0.264 7.484 ( 0.063 -0.071 0.258) 0.275 8.497 ( -0.172 0.260 -1.133) 1.175 8.501 ( 0.571 1.077 -0.514) 1.323 8.525 ( -0.740 0.026 -0.346) 0.817 8.568 ( -1.622 -0.605 2.211) 2.808 8.689 ( -1.948 -0.928 -2.025) 2.959 8.747 ( 0.546 1.233 4.075) 4.292 ======================= Grid point 11 (8/32) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -18.085 -7.240 -7.973) 21.049 1.015 ( -19.509 -3.960 -5.874) 20.755 1.641 ( -8.445 -1.292 2.937) 9.034 1.675 ( -17.400 -1.303 -2.957) 17.698 1.750 ( 4.240 6.641 8.358) 11.487 1.950 ( 0.502 -2.763 -8.154) 8.624 2.037 ( 7.094 -4.812 -5.076) 9.963 2.261 ( 5.555 1.260 0.878) 5.764 2.320 ( 4.464 2.805 -0.795) 5.331 2.473 ( 10.027 -2.267 2.201) 10.513 2.578 ( 2.166 2.992 0.649) 3.750 2.713 ( 1.832 4.736 -2.224) 5.543 2.806 ( -2.745 0.936 1.099) 3.102 2.828 ( -0.801 -2.677 0.386) 2.821 2.911 ( -1.684 -0.587 1.671) 2.444 2.946 ( -0.918 0.067 3.891) 3.998 2.987 ( 3.251 1.328 1.861) 3.974 3.052 ( -2.546 2.772 3.093) 4.872 3.099 ( -1.572 0.458 1.879) 2.492 3.133 ( -0.704 1.556 0.572) 1.801 3.331 ( 1.338 -6.845 -1.951) 7.242 3.468 ( 1.310 0.078 2.285) 2.635 3.515 ( 1.019 1.676 -1.483) 2.459 3.580 ( -4.061 -0.705 0.652) 4.173 3.691 ( -0.513 -0.829 -5.133) 5.225 3.721 ( 1.850 -1.095 -5.269) 5.690 3.840 ( -2.870 -0.630 -1.683) 3.386 3.936 ( 0.769 1.775 1.365) 2.368 3.957 ( 0.778 0.204 1.213) 1.455 4.153 ( -0.264 -1.609 -3.236) 3.623 4.177 ( 0.235 0.053 -3.578) 3.586 4.269 ( 1.339 4.089 2.630) 5.043 4.300 ( 1.591 2.844 1.025) 3.416 4.412 ( 2.998 -4.625 11.604) 12.847 4.659 ( 1.925 -0.137 9.444) 9.639 4.676 ( 0.636 0.513 10.845) 10.876 4.936 ( 5.120 3.355 -5.242) 8.060 5.062 ( -0.324 0.305 -4.727) 4.748 5.103 ( 0.126 -0.901 -6.039) 6.107 5.176 ( -0.425 -0.738 -4.001) 4.091 5.331 ( -1.127 -0.003 4.628) 4.763 5.406 ( 0.388 2.123 1.725) 2.763 5.466 ( -1.943 -0.280 -6.209) 6.512 5.489 ( -1.337 -1.322 -2.016) 2.757 5.539 ( -1.892 -0.732 -3.579) 4.114 5.626 ( -2.372 -1.707 0.343) 2.942 5.744 ( 2.000 0.516 -0.805) 2.216 5.780 ( 0.231 0.748 1.949) 2.101 5.835 ( 3.372 0.557 -0.452) 3.447 5.866 ( 0.617 1.224 3.169) 3.453 6.117 ( -2.100 -1.053 0.198) 2.357 6.308 ( 1.074 -0.004 0.182) 1.089 6.342 ( 1.622 -1.453 -1.724) 2.777 6.422 ( 1.309 0.898 -0.451) 1.651 6.475 ( 2.109 -1.241 1.254) 2.750 6.536 ( -0.986 0.819 2.001) 2.376 7.117 ( -2.859 -1.174 -1.492) 3.432 7.127 ( 0.447 0.195 -3.100) 3.138 7.464 ( -0.780 -0.296 -0.134) 0.845 7.513 ( 1.291 0.286 0.698) 1.495 8.475 ( -1.211 -0.019 -1.007) 1.575 8.504 ( 0.003 -0.071 -0.431) 0.437 8.515 ( -0.301 0.908 -0.659) 1.162 8.563 ( -1.368 -0.337 1.149) 1.818 8.621 ( -3.007 -0.945 -1.430) 3.461 8.799 ( 0.092 0.431 2.312) 2.354 ======================= Grid point 12 (9/32) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -20.743 0.000 0.000) 20.743 0.652 ( -22.281 0.000 0.000) 22.281 1.089 ( -36.855 0.000 0.000) 36.855 1.715 ( 0.258 -0.000 -0.000) 0.258 1.800 ( -5.256 0.000 0.000) 5.256 1.951 ( 4.405 -0.000 -0.000) 4.405 2.146 ( 13.320 -0.000 -0.000) 13.320 2.369 ( 5.625 -0.000 -0.000) 5.625 2.392 ( 5.585 -0.000 -0.000) 5.585 2.601 ( 6.096 -0.000 -0.000) 6.096 2.632 ( 2.264 -0.000 -0.000) 2.264 2.775 ( -3.192 0.000 0.000) 3.192 2.785 ( -0.666 0.000 0.000) 0.666 2.786 ( 5.150 -0.000 -0.000) 5.150 2.889 ( -1.716 0.000 0.000) 1.716 2.937 ( -3.578 0.000 0.000) 3.578 3.043 ( 3.399 -0.000 -0.000) 3.399 3.048 ( -0.487 0.000 0.000) 0.487 3.118 ( -0.389 0.000 0.000) 0.389 3.161 ( 2.224 -0.000 -0.000) 2.224 3.283 ( -1.016 0.000 0.000) 1.016 3.471 ( -5.092 0.000 0.000) 5.092 3.503 ( -0.585 0.000 0.000) 0.585 3.550 ( -3.164 0.000 0.000) 3.164 3.634 ( -2.284 0.000 0.000) 2.284 3.682 ( -0.267 0.000 0.000) 0.267 3.780 ( -2.920 0.000 0.000) 2.920 3.966 ( 2.662 -0.000 -0.000) 2.662 3.996 ( 1.957 -0.000 -0.000) 1.957 4.119 ( -0.222 0.000 0.000) 0.222 4.181 ( 2.627 -0.000 -0.000) 2.627 4.310 ( -1.324 0.000 0.000) 1.324 4.324 ( 2.786 -0.000 -0.000) 2.786 4.586 ( 6.403 -0.000 -0.000) 6.403 4.762 ( 1.653 -0.000 -0.000) 1.653 4.781 ( 0.916 -0.000 -0.000) 0.916 4.957 ( 0.578 -0.000 -0.000) 0.578 4.969 ( -0.872 0.000 0.000) 0.872 5.107 ( 3.254 -0.000 -0.000) 3.254 5.129 ( 0.067 -0.000 -0.000) 0.067 5.354 ( -1.997 0.000 0.000) 1.997 5.370 ( -2.940 0.000 0.000) 2.940 5.443 ( 0.736 -0.000 -0.000) 0.736 5.453 ( 0.520 -0.000 -0.000) 0.520 5.491 ( -1.383 0.000 0.000) 1.383 5.565 ( -4.672 0.000 0.000) 4.672 5.775 ( 2.001 -0.000 -0.000) 2.001 5.799 ( 0.310 -0.000 -0.000) 0.310 5.875 ( 3.273 -0.000 -0.000) 3.273 5.897 ( 0.002 -0.000 -0.000) 0.002 6.097 ( -2.044 0.000 0.000) 2.044 6.332 ( 0.388 -0.000 -0.000) 0.388 6.334 ( 2.398 -0.000 -0.000) 2.398 6.432 ( -0.644 0.000 0.000) 0.644 6.512 ( 2.468 -0.000 -0.000) 2.468 6.546 ( 0.086 -0.000 -0.000) 0.086 7.068 ( -1.914 0.000 0.000) 1.914 7.091 ( -0.987 0.000 0.000) 0.987 7.453 ( -0.496 0.000 0.000) 0.496 7.537 ( 1.185 -0.000 -0.000) 1.185 8.445 ( -1.611 0.000 0.000) 1.611 8.500 ( -0.208 0.000 0.000) 0.208 8.502 ( -1.139 0.000 0.000) 1.139 8.554 ( -0.655 0.000 0.000) 0.655 8.568 ( -2.303 0.000 0.000) 2.303 8.815 ( -0.008 0.000 0.000) 0.008 ======================= Grid point 15 (10/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( -0.000 7.676 12.732) 14.867 1.304 ( -0.000 8.197 15.553) 17.581 1.680 ( 0.000 -7.235 -5.814) 9.282 1.748 ( -0.000 -0.212 9.149) 9.152 1.875 ( 0.000 -6.857 -10.535) 12.570 1.978 ( -0.000 -1.254 0.440) 1.328 2.122 ( 0.000 -4.713 -6.277) 7.850 2.151 ( 0.000 -9.159 -11.690) 14.851 2.207 ( -0.000 12.449 19.255) 22.929 2.509 ( -0.000 5.965 -0.420) 5.980 2.580 ( 0.000 -2.602 -0.255) 2.615 2.623 ( 0.000 2.032 -1.862) 2.756 2.804 ( -0.000 -0.257 2.147) 2.162 2.829 ( 0.000 -1.367 0.351) 1.411 2.924 ( 0.000 -2.877 -7.464) 7.999 2.986 ( -0.000 1.370 3.473) 3.734 3.045 ( -0.000 2.584 3.597) 4.429 3.089 ( 0.000 0.124 -1.750) 1.755 3.134 ( -0.000 -0.509 2.706) 2.754 3.183 ( -0.000 -1.592 2.017) 2.569 3.185 ( 0.000 1.204 -1.058) 1.603 3.309 ( -0.000 0.001 0.800) 0.800 3.492 ( 0.000 2.753 -4.408) 5.197 3.612 ( -0.000 3.804 1.427) 4.063 3.781 ( 0.000 0.121 -1.095) 1.101 3.792 ( 0.000 -1.441 -5.014) 5.217 3.836 ( 0.000 -3.100 -6.611) 7.302 3.915 ( -0.000 -2.489 2.039) 3.217 3.948 ( -0.000 -1.468 8.926) 9.046 3.976 ( 0.000 -0.780 -1.033) 1.295 4.221 ( 0.000 1.226 -5.695) 5.826 4.265 ( 0.000 -1.387 -3.025) 3.328 4.299 ( -0.000 0.309 1.535) 1.565 4.434 ( -0.000 3.149 2.852) 4.249 4.487 ( -0.000 1.831 7.164) 7.394 4.500 ( -0.000 2.401 4.600) 5.189 4.871 ( 0.000 -1.957 -7.103) 7.368 5.075 ( 0.000 -1.444 -1.419) 2.024 5.186 ( 0.000 0.174 -1.046) 1.061 5.257 ( 0.000 2.172 -4.725) 5.200 5.312 ( -0.000 1.011 -0.056) 1.012 5.352 ( -0.000 2.637 1.889) 3.244 5.558 ( 0.000 -2.141 -0.470) 2.192 5.574 ( 0.000 -1.431 0.077) 1.433 5.603 ( 0.000 -1.690 0.225) 1.705 5.663 ( 0.000 -1.746 -5.019) 5.314 5.725 ( -0.000 2.656 3.393) 4.309 5.741 ( 0.000 1.606 -0.967) 1.875 5.762 ( -0.000 0.926 0.379) 1.000 5.779 ( -0.000 1.487 -0.124) 1.492 6.226 ( 0.000 -3.339 -2.695) 4.291 6.262 ( -0.000 0.080 5.514) 5.514 6.301 ( 0.000 -1.343 -3.722) 3.957 6.376 ( 0.000 1.084 -1.932) 2.215 6.421 ( -0.000 -2.381 1.104) 2.624 6.554 ( -0.000 0.133 1.507) 1.513 7.114 ( -0.000 0.528 0.429) 0.680 7.257 ( 0.000 -2.791 -1.413) 3.128 7.468 ( -0.000 0.275 0.774) 0.822 7.497 ( 0.000 -0.621 -0.397) 0.737 8.493 ( 0.000 0.622 -0.848) 1.052 8.496 ( 0.000 0.315 -0.106) 0.332 8.539 ( 0.000 0.554 -0.406) 0.687 8.600 ( -0.000 -0.952 2.097) 2.303 8.711 ( -0.000 0.043 0.424) 0.427 8.745 ( -0.000 1.128 3.084) 3.284 ======================= Grid point 16 (11/32) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 2.330 0.973 2.567) 3.601 1.456 ( -9.481 -4.273 -2.694) 10.743 1.532 ( -5.551 3.674 4.667) 8.130 1.580 ( -5.400 2.242 6.756) 8.935 1.932 ( 0.629 -7.692 -10.316) 12.884 1.971 ( 4.781 -1.598 1.902) 5.388 2.043 ( 6.508 -0.805 -1.944) 6.840 2.078 ( 9.763 -1.434 -0.109) 9.868 2.385 ( -10.250 3.855 4.299) 11.764 2.431 ( -12.114 -2.279 -2.132) 12.510 2.558 ( 0.115 3.580 0.312) 3.595 2.656 ( 2.332 1.712 -1.878) 3.449 2.808 ( 0.429 1.864 -1.348) 2.340 2.842 ( 1.868 0.389 2.255) 2.954 2.897 ( 4.885 -1.075 3.146) 5.909 2.972 ( -5.271 0.096 0.117) 5.274 3.031 ( -5.263 1.357 -1.658) 5.683 3.118 ( 0.203 0.080 2.584) 2.593 3.128 ( 1.089 2.124 0.449) 2.429 3.174 ( -1.981 -0.491 4.733) 5.154 3.281 ( 4.692 -2.752 -0.907) 5.515 3.334 ( 3.222 -1.318 1.577) 3.822 3.436 ( 1.379 -0.111 -4.250) 4.469 3.640 ( -0.388 2.527 -0.713) 2.654 3.712 ( -1.330 -2.099 -3.959) 4.674 3.718 ( -2.297 -2.041 -3.638) 4.762 3.836 ( 5.041 1.444 -0.132) 5.245 3.914 ( -1.114 -0.916 0.140) 1.449 3.965 ( -0.198 0.088 0.664) 0.699 4.089 ( 6.309 -0.415 6.036) 8.741 4.184 ( 0.721 1.378 -1.587) 2.222 4.212 ( -1.068 -0.634 -2.460) 2.756 4.298 ( -2.693 0.794 0.533) 2.858 4.443 ( -3.237 0.586 0.517) 3.330 4.588 ( 2.187 -0.045 7.051) 7.383 4.620 ( 3.482 2.019 3.974) 5.656 4.828 ( 1.518 0.359 0.590) 1.668 5.062 ( 0.115 0.412 -0.910) 1.006 5.128 ( -0.948 -0.519 -11.178) 11.230 5.184 ( 0.044 0.332 -0.409) 0.529 5.360 ( -0.840 1.622 3.355) 3.820 5.390 ( 0.378 1.829 1.045) 2.140 5.496 ( -0.272 -2.010 -4.699) 5.118 5.544 ( -1.508 -1.251 -1.146) 2.270 5.589 ( -1.266 -1.207 -3.060) 3.525 5.627 ( 1.460 -2.046 3.538) 4.340 5.706 ( 0.295 1.521 -4.705) 4.953 5.773 ( 0.597 1.314 1.366) 1.988 5.783 ( 0.061 0.340 1.354) 1.397 5.840 ( 0.956 1.328 3.556) 3.914 6.160 ( -1.093 -1.999 -1.714) 2.851 6.248 ( 1.990 -1.446 -3.411) 4.205 6.333 ( -0.164 0.170 3.488) 3.496 6.373 ( 1.319 0.739 -1.202) 1.931 6.428 ( 0.977 -1.215 0.986) 1.844 6.568 ( -0.760 0.316 1.418) 1.639 7.119 ( 0.087 0.174 -0.346) 0.397 7.203 ( -2.081 -1.534 -1.502) 2.990 7.483 ( 0.593 0.173 0.578) 0.846 7.487 ( -0.549 -0.290 -0.073) 0.625 8.489 ( 0.159 0.294 -0.618) 0.703 8.497 ( 0.139 0.467 -0.327) 0.587 8.534 ( -0.666 0.236 -0.229) 0.742 8.606 ( -1.061 -0.528 1.281) 1.745 8.691 ( -1.465 -0.567 -0.703) 1.721 8.797 ( -0.033 1.034 2.608) 2.805 ======================= Grid point 17 (12/32) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -17.709 0.000 0.000) 17.709 1.241 ( -18.508 0.000 0.000) 18.508 1.700 ( 12.213 -0.000 -0.000) 12.213 1.718 ( 2.109 -0.000 -0.000) 2.109 1.825 ( 3.756 -0.000 -0.000) 3.756 1.951 ( -3.002 0.000 0.000) 3.002 2.038 ( -27.709 0.000 0.000) 27.709 2.155 ( 9.071 -0.000 -0.000) 9.071 2.292 ( 13.854 -0.000 -0.000) 13.854 2.331 ( -4.936 0.000 0.000) 4.936 2.583 ( 0.893 -0.000 -0.000) 0.893 2.672 ( 2.454 -0.000 -0.000) 2.454 2.822 ( 0.395 -0.000 -0.000) 0.395 2.887 ( -5.421 0.000 0.000) 5.421 2.912 ( 3.874 -0.000 -0.000) 3.874 2.959 ( -3.553 0.000 0.000) 3.553 3.003 ( 2.911 -0.000 -0.000) 2.911 3.137 ( -2.427 0.000 0.000) 2.427 3.151 ( 0.253 -0.000 -0.000) 0.253 3.157 ( -3.811 0.000 0.000) 3.811 3.262 ( 0.594 -0.000 -0.000) 0.594 3.425 ( 6.525 -0.000 -0.000) 6.525 3.463 ( 4.394 -0.000 -0.000) 4.394 3.633 ( -3.529 0.000 0.000) 3.529 3.641 ( 0.621 -0.000 -0.000) 0.621 3.675 ( -0.138 0.000 0.000) 0.138 3.869 ( -2.362 0.000 0.000) 2.362 3.921 ( 3.629 -0.000 -0.000) 3.629 3.966 ( -0.851 0.000 0.000) 0.851 4.135 ( -0.425 0.000 0.000) 0.425 4.168 ( -1.700 0.000 0.000) 1.700 4.265 ( 0.463 -0.000 -0.000) 0.463 4.330 ( 9.537 -0.000 -0.000) 9.537 4.387 ( -3.720 0.000 0.000) 3.720 4.692 ( 3.266 -0.000 -0.000) 3.266 4.702 ( 4.481 -0.000 -0.000) 4.481 4.898 ( 2.251 -0.000 -0.000) 2.251 5.002 ( -1.262 0.000 0.000) 1.262 5.056 ( 0.025 -0.000 -0.000) 0.025 5.177 ( -1.580 0.000 0.000) 1.580 5.389 ( -0.525 0.000 0.000) 0.525 5.398 ( -0.001 0.000 0.000) 0.001 5.450 ( -0.077 0.000 0.000) 0.077 5.493 ( -3.025 0.000 0.000) 3.025 5.542 ( -1.863 0.000 0.000) 1.863 5.652 ( -1.549 0.000 0.000) 1.549 5.698 ( 3.171 -0.000 -0.000) 3.171 5.795 ( -0.013 0.000 0.000) 0.013 5.798 ( 1.583 -0.000 -0.000) 1.583 5.884 ( 0.937 -0.000 -0.000) 0.937 6.135 ( -0.656 0.000 0.000) 0.656 6.251 ( 2.825 -0.000 -0.000) 2.825 6.345 ( -0.837 0.000 0.000) 0.837 6.397 ( 2.139 -0.000 -0.000) 2.139 6.449 ( 1.728 -0.000 -0.000) 1.728 6.568 ( -0.994 0.000 0.000) 0.994 7.112 ( -0.473 0.000 0.000) 0.473 7.148 ( -3.108 0.000 0.000) 3.108 7.474 ( -0.861 0.000 0.000) 0.861 7.501 ( 1.135 -0.000 -0.000) 1.135 8.484 ( -0.543 0.000 0.000) 0.543 8.499 ( 0.152 -0.000 -0.000) 0.152 8.522 ( -0.714 0.000 0.000) 0.714 8.593 ( -1.608 0.000 0.000) 1.608 8.651 ( -2.845 0.000 0.000) 2.845 8.817 ( -0.113 0.000 0.000) 0.113 ======================= Grid point 23 (13/32) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 0.000 -0.000 -0.000) 0.000 1.498 ( -0.000 0.000 0.000) 0.000 1.696 ( -0.000 0.000 0.000) 0.000 1.696 ( 0.000 -0.000 -0.000) 0.000 1.759 ( 0.000 -0.000 -0.000) 0.000 1.912 ( 0.000 -0.000 -0.000) 0.000 1.968 ( 0.000 -0.000 -0.000) 0.000 2.002 ( 0.000 -0.000 -0.000) 0.000 2.506 ( 0.000 -0.000 -0.000) 0.000 2.555 ( -0.000 0.000 0.000) 0.000 2.574 ( 0.000 -0.000 -0.000) 0.000 2.638 ( 0.000 -0.000 -0.000) 0.000 2.765 ( 0.000 -0.000 -0.000) 0.000 2.840 ( 0.000 -0.000 -0.000) 0.000 2.872 ( 0.000 -0.000 -0.000) 0.000 3.032 ( 0.000 -0.000 -0.000) 0.000 3.046 ( -0.000 0.000 0.000) 0.000 3.141 ( 0.000 -0.000 -0.000) 0.000 3.148 ( -0.000 0.000 0.000) 0.000 3.163 ( 0.000 -0.000 -0.000) 0.000 3.245 ( 0.000 -0.000 -0.000) 0.000 3.336 ( 0.000 -0.000 -0.000) 0.000 3.385 ( 0.000 -0.000 -0.000) 0.000 3.635 ( 0.000 -0.000 -0.000) 0.000 3.692 ( 0.000 -0.000 -0.000) 0.000 3.753 ( -0.000 0.000 0.000) 0.000 3.763 ( 0.000 -0.000 -0.000) 0.000 3.923 ( 0.000 -0.000 -0.000) 0.000 3.971 ( 0.000 -0.000 -0.000) 0.000 4.079 ( 0.000 -0.000 -0.000) 0.000 4.170 ( -0.000 0.000 0.000) 0.000 4.201 ( 0.000 -0.000 -0.000) 0.000 4.332 ( 0.000 -0.000 -0.000) 0.000 4.479 ( 0.000 -0.000 -0.000) 0.000 4.595 ( 0.000 -0.000 -0.000) 0.000 4.618 ( 0.000 -0.000 -0.000) 0.000 4.867 ( 0.000 -0.000 -0.000) 0.000 5.024 ( 0.000 -0.000 -0.000) 0.000 5.059 ( 0.000 -0.000 -0.000) 0.000 5.199 ( 0.000 -0.000 -0.000) 0.000 5.401 ( 0.000 -0.000 -0.000) 0.000 5.404 ( 0.000 -0.000 -0.000) 0.000 5.444 ( -0.000 0.000 0.000) 0.000 5.543 ( 0.000 -0.000 -0.000) 0.000 5.575 ( 0.000 -0.000 -0.000) 0.000 5.639 ( 0.000 -0.000 -0.000) 0.000 5.672 ( 0.000 -0.000 -0.000) 0.000 5.781 ( 0.000 -0.000 -0.000) 0.000 5.794 ( 0.000 -0.000 -0.000) 0.000 5.864 ( 0.000 -0.000 -0.000) 0.000 6.142 ( 0.000 -0.000 -0.000) 0.000 6.206 ( 0.000 -0.000 -0.000) 0.000 6.358 ( -0.000 0.000 0.000) 0.000 6.360 ( 0.000 -0.000 -0.000) 0.000 6.422 ( 0.000 -0.000 -0.000) 0.000 6.583 ( 0.000 -0.000 -0.000) 0.000 7.118 ( 0.000 -0.000 -0.000) 0.000 7.201 ( 0.000 -0.000 -0.000) 0.000 7.483 ( 0.000 -0.000 -0.000) 0.000 7.490 ( 0.000 -0.000 -0.000) 0.000 8.485 ( 0.000 -0.000 -0.000) 0.000 8.496 ( 0.000 -0.000 -0.000) 0.000 8.538 ( 0.000 -0.000 -0.000) 0.000 8.619 ( 0.000 -0.000 -0.000) 0.000 8.696 ( 0.000 -0.000 -0.000) 0.000 8.819 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 46 (14/32) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -0.000 0.000 21.344) 21.344 0.856 ( -0.000 0.000 21.344) 21.344 1.532 ( -0.000 0.000 35.549) 35.549 1.773 ( -0.000 0.000 4.211) 4.211 1.773 ( -0.000 0.000 4.211) 4.211 2.029 ( -0.000 0.000 0.335) 0.335 2.176 ( 0.000 -0.000 -8.278) 8.278 2.376 ( 0.000 -0.000 -13.923) 13.923 2.436 ( 0.000 -0.000 -3.540) 3.540 2.436 ( 0.000 -0.000 -3.540) 3.540 2.550 ( 0.000 -0.000 -5.173) 5.173 2.550 ( 0.000 -0.000 -5.173) 5.173 2.886 ( -0.000 -0.000 -0.187) 0.187 2.886 ( 0.000 -0.000 -0.187) 0.187 2.955 ( -0.000 0.000 0.343) 0.343 3.004 ( -0.000 0.000 5.608) 5.608 3.070 ( 0.000 -0.000 -4.887) 4.887 3.070 ( 0.000 -0.000 -4.887) 4.887 3.183 ( -0.000 0.000 0.981) 0.981 3.183 ( 0.000 0.000 0.981) 0.981 3.189 ( -0.000 0.000 1.628) 1.628 3.217 ( -0.000 0.000 5.225) 5.225 3.365 ( -0.000 0.000 1.488) 1.488 3.365 ( -0.000 0.000 1.488) 1.488 3.815 ( -0.000 0.000 0.523) 0.523 3.815 ( -0.000 0.000 0.523) 0.523 3.862 ( -0.000 0.000 11.961) 11.961 3.982 ( 0.000 -0.000 -2.847) 2.847 3.982 ( 0.000 -0.000 -2.847) 2.847 4.060 ( 0.000 -0.000 -3.062) 3.062 4.307 ( -0.000 0.000 2.290) 2.290 4.307 ( -0.000 0.000 2.290) 2.290 4.315 ( 0.000 -0.000 -3.177) 3.177 4.368 ( -0.000 0.000 0.267) 0.267 4.379 ( 0.000 -0.000 -6.309) 6.309 4.379 ( 0.000 -0.000 -6.309) 6.309 5.115 ( 0.000 -0.000 -10.662) 10.662 5.181 ( -0.000 0.000 2.500) 2.500 5.181 ( -0.000 0.000 2.500) 2.500 5.204 ( 0.000 -0.000 -2.730) 2.730 5.260 ( 0.000 -0.000 -0.936) 0.936 5.260 ( 0.000 -0.000 -0.936) 0.936 5.562 ( -0.000 0.000 3.793) 3.793 5.562 ( -0.000 0.000 3.793) 3.793 5.597 ( -0.000 0.000 5.532) 5.532 5.597 ( -0.000 0.000 5.532) 5.532 5.727 ( 0.000 -0.000 -2.945) 2.945 5.727 ( 0.000 -0.000 -2.945) 2.945 5.790 ( 0.000 -0.000 -4.844) 4.844 5.790 ( 0.000 -0.000 -4.844) 4.844 6.176 ( -0.000 0.000 7.567) 7.567 6.340 ( 0.000 -0.000 -2.079) 2.079 6.351 ( 0.000 -0.000 -1.788) 1.788 6.351 ( 0.000 -0.000 -1.788) 1.788 6.518 ( 0.000 -0.000 -0.894) 0.894 6.518 ( 0.000 -0.000 -0.894) 0.894 7.086 ( -0.000 0.000 1.570) 1.570 7.361 ( 0.000 -0.000 -3.731) 3.731 7.453 ( -0.000 0.000 0.557) 0.557 7.524 ( 0.000 -0.000 -1.291) 1.291 8.500 ( -0.000 0.000 -0.054) 0.054 8.500 ( 0.000 -0.000 -0.054) 0.054 8.528 ( 0.000 -0.000 -0.363) 0.363 8.612 ( -0.000 0.000 4.007) 4.007 8.612 ( -0.000 0.000 4.007) 4.007 8.756 ( 0.000 -0.000 -0.984) 0.984 ======================= Grid point 47 (15/32) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 4.935 2.849 17.028) 17.956 1.194 ( 6.591 3.806 18.656) 20.149 1.703 ( -10.792 -6.231 2.432) 12.697 1.766 ( -8.604 -4.968 0.747) 9.963 1.964 ( 3.505 2.024 20.049) 20.453 2.055 ( 1.918 1.108 3.596) 4.223 2.096 ( 3.291 1.900 -6.718) 7.718 2.256 ( 3.019 1.743 -9.906) 10.502 2.346 ( -6.266 -3.618 -10.550) 12.793 2.347 ( 1.624 0.937 -0.038) 1.875 2.460 ( -0.110 -0.063 -4.231) 4.233 2.577 ( 4.503 2.600 -3.722) 6.394 2.811 ( -3.045 -1.758 -2.036) 4.063 2.832 ( -2.503 -1.445 -3.279) 4.371 2.945 ( 0.039 0.022 0.513) 0.515 2.976 ( -4.292 -2.478 -0.526) 4.984 3.025 ( -3.304 -1.907 -1.091) 3.968 3.084 ( 0.104 0.060 5.246) 5.247 3.136 ( -4.015 -2.318 1.756) 4.957 3.191 ( 0.296 0.171 3.518) 3.535 3.297 ( 5.726 3.306 -0.136) 6.614 3.302 ( 2.310 1.333 3.596) 4.477 3.400 ( 3.099 1.789 -0.311) 3.592 3.491 ( 6.043 3.489 2.558) 7.432 3.794 ( -0.049 -0.029 -3.537) 3.538 3.823 ( 0.881 0.508 -1.118) 1.511 3.876 ( -3.708 -2.141 -5.119) 6.673 3.951 ( -0.928 -0.536 -0.413) 1.148 3.997 ( -2.075 -1.198 -3.322) 4.096 4.014 ( 2.001 1.155 7.493) 7.841 4.221 ( 0.077 0.045 -8.136) 8.136 4.251 ( 0.344 0.198 -4.594) 4.612 4.283 ( -0.323 -0.187 -0.482) 0.610 4.365 ( -1.275 -0.736 2.650) 3.032 4.449 ( 1.266 0.731 10.198) 10.302 4.484 ( 3.592 2.074 5.849) 7.171 4.938 ( -4.126 -2.382 -6.786) 8.292 5.139 ( -1.603 -0.926 -3.026) 3.547 5.175 ( 0.551 0.318 -4.308) 4.355 5.209 ( 1.689 0.975 -1.127) 2.253 5.290 ( 0.944 0.545 0.706) 1.299 5.295 ( 1.581 0.913 2.554) 3.140 5.586 ( -0.827 -0.478 -0.446) 1.054 5.592 ( -0.360 -0.208 -0.348) 0.542 5.647 ( 0.552 0.319 0.681) 0.933 5.659 ( 0.647 0.373 4.079) 4.147 5.682 ( -0.935 -0.540 -4.059) 4.200 5.717 ( 0.905 0.522 -0.281) 1.082 5.750 ( 0.689 0.398 0.419) 0.899 5.760 ( 1.137 0.656 -0.680) 1.478 6.260 ( 0.132 0.076 5.634) 5.636 6.267 ( -2.847 -1.644 -3.266) 4.634 6.339 ( 1.289 0.744 -1.839) 2.365 6.347 ( 1.556 0.898 -3.379) 3.827 6.493 ( -0.646 -0.373 0.063) 0.749 6.517 ( -0.398 -0.230 -0.138) 0.480 7.107 ( 0.453 0.262 0.865) 1.011 7.290 ( -1.963 -1.133 -3.716) 4.353 7.465 ( 0.363 0.210 0.827) 0.927 7.505 ( -0.442 -0.255 -0.983) 1.108 8.491 ( -0.493 -0.284 0.270) 0.630 8.503 ( -0.174 -0.101 0.108) 0.228 8.529 ( 0.199 0.115 -0.085) 0.245 8.622 ( -2.186 -1.262 3.232) 4.101 8.697 ( 1.789 1.033 4.360) 4.825 8.733 ( -0.993 -0.574 -1.306) 1.738 ======================= Grid point 48 (16/32) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -13.276 -7.665 -2.182) 15.484 1.438 ( 9.061 5.231 11.545) 15.580 1.472 ( -16.957 -9.790 -4.264) 20.039 1.547 ( 4.258 2.459 13.996) 14.835 2.079 ( -4.441 -2.564 -8.447) 9.882 2.109 ( -0.604 -0.349 -4.401) 4.456 2.128 ( -3.626 -2.093 6.561) 7.783 2.160 ( 6.182 3.569 0.234) 7.142 2.191 ( -6.293 -3.633 -6.779) 9.938 2.347 ( 1.851 1.069 -4.926) 5.369 2.447 ( 4.520 2.610 2.746) 5.897 2.584 ( 2.678 1.546 -5.882) 6.645 2.777 ( 1.338 0.773 -0.908) 1.792 2.862 ( 4.718 2.724 3.403) 6.423 2.895 ( -3.007 -1.736 0.182) 3.477 2.935 ( -1.572 -0.908 0.055) 1.816 3.001 ( -1.180 -0.681 4.714) 4.907 3.088 ( -3.661 -2.113 3.676) 5.602 3.146 ( -0.825 -0.476 4.111) 4.220 3.205 ( -4.080 -2.355 3.958) 6.153 3.376 ( 2.736 1.579 0.881) 3.279 3.386 ( 4.043 2.334 -1.373) 4.866 3.440 ( 3.379 1.951 -2.682) 4.734 3.594 ( 2.831 1.634 -1.279) 3.510 3.724 ( -2.202 -1.271 -3.691) 4.482 3.746 ( -1.948 -1.124 -5.660) 6.091 3.837 ( 1.846 1.066 -0.514) 2.192 3.916 ( -1.407 -0.813 -0.753) 1.791 3.953 ( -0.212 -0.122 0.698) 0.740 4.136 ( 3.107 1.794 0.873) 3.693 4.148 ( 0.533 0.308 -3.288) 3.345 4.231 ( 1.494 0.863 -2.256) 2.840 4.269 ( -2.278 -1.315 1.982) 3.293 4.410 ( 0.950 0.548 6.169) 6.265 4.616 ( 3.774 2.179 3.561) 5.628 4.616 ( 2.016 1.164 11.014) 11.258 4.844 ( -0.530 -0.306 -0.178) 0.637 5.078 ( -0.986 -0.569 -3.695) 3.867 5.115 ( -0.194 -0.112 -5.059) 5.064 5.188 ( 0.318 0.183 -4.806) 4.820 5.329 ( 0.289 0.167 3.825) 3.839 5.355 ( 1.352 0.781 2.434) 2.891 5.523 ( -1.953 -1.127 -5.303) 5.763 5.544 ( -1.599 -0.923 -1.564) 2.420 5.591 ( -1.871 -1.081 -4.019) 4.563 5.679 ( -0.576 -0.333 -0.860) 1.087 5.694 ( 1.882 1.087 -0.987) 2.387 5.744 ( 2.033 1.174 2.904) 3.734 5.780 ( 0.697 0.402 1.454) 1.662 5.831 ( 1.344 0.776 4.496) 4.756 6.176 ( -2.296 -1.326 -2.424) 3.593 6.307 ( -0.131 -0.075 1.760) 1.767 6.324 ( 1.254 0.724 -4.367) 4.601 6.357 ( 2.284 1.319 -0.628) 2.711 6.494 ( 0.245 0.142 0.268) 0.390 6.515 ( -0.057 -0.033 0.787) 0.790 7.117 ( 0.164 0.094 -0.302) 0.356 7.202 ( -2.713 -1.566 -3.184) 4.467 7.485 ( -0.641 -0.370 -0.572) 0.936 7.486 ( 0.817 0.472 0.704) 1.177 8.489 ( -0.009 -0.005 0.192) 0.193 8.498 ( -0.787 -0.454 0.498) 1.036 8.530 ( -0.461 -0.266 0.688) 0.869 8.611 ( -2.167 -1.251 1.927) 3.158 8.687 ( -2.044 -1.180 -1.451) 2.771 8.772 ( 1.249 0.721 2.743) 3.099 ======================= Grid point 49 (17/32) ======================= q-point: (-0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -17.695 -10.216 -1.119) 20.463 1.083 ( -18.800 -10.854 -2.194) 21.819 1.723 ( -0.877 -0.506 1.372) 1.706 1.737 ( 9.561 5.520 7.884) 13.566 1.774 ( -23.674 -13.668 -0.765) 27.347 1.918 ( -1.182 -0.682 -1.326) 1.903 2.054 ( -4.755 -2.745 -2.762) 6.146 2.207 ( 7.655 4.420 2.063) 9.077 2.263 ( 5.559 3.209 -1.819) 6.671 2.425 ( 8.580 4.954 -4.350) 10.820 2.553 ( 3.267 1.886 0.667) 3.831 2.621 ( 6.268 3.619 -0.291) 7.243 2.797 ( 0.654 0.378 -0.375) 0.843 2.869 ( -0.098 -0.057 -1.111) 1.117 2.899 ( -1.890 -1.091 0.616) 2.268 2.957 ( 1.796 1.037 0.617) 2.163 3.044 ( -1.074 -0.620 2.052) 2.398 3.085 ( -1.711 -0.988 4.380) 4.805 3.139 ( -5.353 -3.091 0.894) 6.245 3.150 ( -2.268 -1.309 1.664) 3.103 3.422 ( 0.278 0.160 -0.302) 0.441 3.424 ( 1.121 0.647 0.539) 1.402 3.473 ( 3.334 1.925 -2.624) 4.659 3.574 ( 0.490 0.283 -3.578) 3.623 3.664 ( -0.863 -0.498 -0.041) 0.998 3.683 ( -0.708 -0.409 -1.002) 1.293 3.841 ( -1.894 -1.094 -0.485) 2.240 3.922 ( 2.573 1.485 0.936) 3.115 3.976 ( 0.134 0.077 1.057) 1.068 4.102 ( 0.333 0.192 -2.097) 2.132 4.206 ( 2.975 1.718 -0.600) 3.488 4.225 ( -1.817 -1.049 2.082) 2.956 4.273 ( 1.246 0.719 0.833) 1.662 4.507 ( 3.673 2.121 -2.122) 4.743 4.696 ( 3.898 2.250 -3.118) 5.475 4.756 ( 1.540 0.889 2.646) 3.188 4.914 ( 1.786 1.031 8.273) 8.526 5.001 ( -1.423 -0.822 -2.325) 2.847 5.066 ( 0.429 0.247 -2.301) 2.353 5.154 ( -1.409 -0.813 2.203) 2.738 5.383 ( 0.416 0.240 3.721) 3.752 5.404 ( 0.367 0.212 -1.971) 2.016 5.416 ( -1.541 -0.890 -1.112) 2.098 5.494 ( -2.304 -1.330 -1.146) 2.897 5.522 ( -1.298 -0.750 -1.024) 1.816 5.631 ( -1.176 -0.679 -2.535) 2.876 5.738 ( 1.196 0.691 1.319) 1.910 5.793 ( 0.387 0.224 0.940) 1.040 5.813 ( 2.025 1.169 0.425) 2.376 5.891 ( 0.587 0.339 1.990) 2.102 6.132 ( -1.025 -0.592 -0.524) 1.294 6.301 ( 1.699 0.981 -3.104) 3.672 6.308 ( 0.216 0.125 -0.861) 0.897 6.404 ( 2.285 1.319 0.552) 2.696 6.499 ( 0.784 0.452 -1.301) 1.585 6.524 ( 0.162 0.093 -0.056) 0.195 7.109 ( -0.569 -0.329 0.196) 0.686 7.121 ( -2.524 -1.457 -1.405) 3.235 7.467 ( -0.639 -0.369 -0.323) 0.806 7.510 ( 1.108 0.640 0.083) 1.282 8.483 ( -1.556 -0.898 0.677) 1.920 8.493 ( 0.121 0.070 0.152) 0.206 8.534 ( -0.977 -0.564 2.288) 2.551 8.589 ( -1.857 -1.072 0.625) 2.234 8.623 ( -2.567 -1.482 -1.386) 3.272 8.807 ( 0.497 0.287 0.213) 0.612 ======================= Grid point 50 (18/32) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -17.432 -10.064 6.401) 21.122 0.776 ( -17.180 -9.919 8.043) 21.407 1.350 ( -26.928 -15.547 15.069) 34.552 1.664 ( -0.503 -0.291 -3.139) 3.193 1.890 ( -6.086 -3.514 2.982) 7.634 1.955 ( 2.226 1.285 1.466) 2.959 2.031 ( 12.739 7.355 -3.891) 15.216 2.319 ( 3.899 2.251 -3.716) 5.838 2.420 ( 7.707 4.450 5.481) 10.452 2.522 ( 7.242 4.181 -5.191) 9.843 2.594 ( 2.712 1.566 -2.601) 4.071 2.763 ( 4.640 2.679 3.215) 6.249 2.790 ( -0.583 -0.337 -0.062) 0.676 2.840 ( -0.335 -0.194 -2.121) 2.156 2.840 ( -5.041 -2.910 -1.707) 6.066 2.951 ( -1.750 -1.011 -0.648) 2.122 3.041 ( 3.256 1.880 -1.443) 4.027 3.077 ( -1.868 -1.079 1.412) 2.578 3.109 ( 0.036 0.021 0.744) 0.746 3.137 ( -0.899 -0.519 2.365) 2.582 3.350 ( -3.179 -1.835 -4.841) 6.075 3.426 ( -0.674 -0.389 -2.498) 2.616 3.497 ( -0.587 -0.339 1.032) 1.234 3.551 ( -2.010 -1.161 -0.763) 2.443 3.666 ( -1.098 -0.634 3.529) 3.749 3.707 ( 0.469 0.271 4.237) 4.272 3.799 ( -1.921 -1.109 1.680) 2.783 3.975 ( 0.193 0.112 -0.478) 0.527 3.983 ( 2.081 1.202 0.118) 2.406 4.120 ( 1.467 0.847 2.193) 2.770 4.234 ( -0.932 -0.538 3.102) 3.284 4.259 ( 4.362 2.518 -2.902) 5.813 4.316 ( 2.075 1.198 0.471) 2.442 4.408 ( -1.772 -1.023 -15.961) 16.091 4.675 ( 1.492 0.861 -8.703) 8.872 4.683 ( -0.032 -0.018 -12.631) 12.631 5.037 ( -0.685 -0.395 8.181) 8.219 5.064 ( -0.819 -0.473 10.350) 10.393 5.091 ( 4.525 2.612 0.697) 5.271 5.160 ( -0.402 -0.232 -0.766) 0.896 5.311 ( -1.328 -0.767 -4.117) 4.394 5.441 ( 0.723 0.418 -0.412) 0.931 5.457 ( -2.093 -1.208 6.985) 7.391 5.465 ( 0.976 0.564 3.105) 3.303 5.518 ( -1.123 -0.648 3.450) 3.685 5.576 ( -2.515 -1.452 -0.420) 2.935 5.763 ( 0.835 0.482 -0.622) 1.147 5.796 ( 0.059 0.034 -0.785) 0.788 5.874 ( 3.162 1.826 0.983) 3.782 5.898 ( -0.296 -0.171 -1.138) 1.189 6.080 ( -2.545 -1.469 -3.002) 4.201 6.308 ( 1.286 0.742 -1.220) 1.922 6.330 ( 2.135 1.233 1.253) 2.766 6.430 ( -0.327 -0.189 -0.352) 0.516 6.492 ( 1.607 0.928 -3.046) 3.567 6.528 ( 1.152 0.665 -0.486) 1.416 7.079 ( -1.521 -0.878 0.687) 1.886 7.141 ( 1.534 0.885 6.133) 6.384 7.454 ( -0.393 -0.227 -0.053) 0.456 7.527 ( 1.049 0.606 -0.700) 1.400 8.465 ( -1.282 -0.740 1.595) 2.176 8.495 ( -0.428 -0.247 0.540) 0.732 8.549 ( -1.394 -0.805 3.817) 4.143 8.557 ( -1.206 -0.696 -0.607) 1.519 8.571 ( -1.500 -0.866 -0.373) 1.771 8.799 ( 0.012 0.007 -2.123) 2.123 ======================= Grid point 53 (19/32) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -0.000 0.345 14.606) 14.610 1.403 ( -0.000 4.858 16.457) 17.159 1.776 ( 0.000 -8.329 -1.118) 8.404 1.887 ( -0.000 -2.125 8.530) 8.790 1.888 ( 0.000 -8.992 -8.946) 12.684 1.993 ( -0.000 -0.221 0.266) 0.346 2.117 ( 0.000 -3.453 -5.460) 6.460 2.185 ( 0.000 -11.186 -10.675) 15.462 2.271 ( -0.000 3.989 13.302) 13.887 2.338 ( -0.000 8.470 -2.065) 8.718 2.470 ( 0.000 8.952 -5.204) 10.354 2.534 ( 0.000 8.536 -5.601) 10.209 2.786 ( 0.000 0.620 -5.806) 5.839 2.801 ( 0.000 1.135 -2.167) 2.446 2.906 ( 0.000 -5.202 0.943) 5.287 3.010 ( 0.000 0.666 -0.230) 0.704 3.048 ( 0.000 2.769 -1.182) 3.011 3.143 ( -0.000 -3.038 6.264) 6.962 3.195 ( -0.000 -1.729 2.334) 2.904 3.210 ( -0.000 -3.863 1.812) 4.266 3.240 ( -0.000 -0.544 3.798) 3.837 3.348 ( -0.000 -0.849 4.391) 4.473 3.413 ( -0.000 2.477 -0.321) 2.498 3.518 ( -0.000 7.093 0.227) 7.096 3.756 ( 0.000 -0.649 -2.771) 2.846 3.780 ( 0.000 -1.418 -2.403) 2.791 3.822 ( 0.000 -3.604 -4.789) 5.994 3.921 ( 0.000 1.184 -2.771) 3.014 3.975 ( 0.000 -0.876 -0.659) 1.097 4.072 ( -0.000 -1.958 4.672) 5.066 4.146 ( 0.000 0.343 -3.149) 3.167 4.228 ( 0.000 2.201 -2.738) 3.513 4.270 ( 0.000 2.595 -1.957) 3.250 4.410 ( -0.000 2.043 2.005) 2.862 4.559 ( -0.000 0.323 7.680) 7.686 4.569 ( -0.000 0.063 9.107) 9.107 4.885 ( 0.000 -3.623 -1.362) 3.870 5.086 ( 0.000 -2.185 -1.966) 2.939 5.135 ( 0.000 0.877 -7.951) 8.000 5.166 ( 0.000 0.970 -0.341) 1.028 5.324 ( -0.000 1.145 3.513) 3.695 5.333 ( -0.000 1.860 2.500) 3.116 5.550 ( 0.000 -1.601 -4.462) 4.740 5.570 ( 0.000 0.028 -2.699) 2.699 5.626 ( 0.000 -1.126 -4.426) 4.567 5.652 ( 0.000 -0.615 -0.323) 0.695 5.673 ( 0.000 0.516 -1.510) 1.596 5.718 ( -0.000 2.658 2.658) 3.759 5.779 ( -0.000 -0.150 3.507) 3.510 5.802 ( -0.000 1.043 4.580) 4.697 6.235 ( 0.000 -2.398 -3.911) 4.588 6.271 ( 0.000 -1.595 -2.889) 3.300 6.316 ( -0.000 0.523 2.643) 2.694 6.328 ( 0.000 2.085 -1.732) 2.711 6.471 ( 0.000 -2.272 -0.093) 2.274 6.533 ( 0.000 2.332 -0.793) 2.463 7.115 ( -0.000 0.066 0.564) 0.568 7.244 ( 0.000 -0.510 -4.288) 4.318 7.474 ( -0.000 0.198 0.712) 0.739 7.495 ( 0.000 -0.065 -0.832) 0.834 8.497 ( -0.000 -0.950 0.885) 1.299 8.510 ( -0.000 -0.709 1.300) 1.480 8.532 ( -0.000 0.278 0.429) 0.512 8.658 ( -0.000 -2.609 2.139) 3.374 8.714 ( 0.000 -0.546 -0.881) 1.037 8.749 ( -0.000 2.534 2.429) 3.510 ======================= Grid point 54 (20/32) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 2.874 -1.527 6.794) 7.533 1.565 ( -10.317 -2.559 2.581) 10.938 1.573 ( -13.176 -10.773 -0.935) 17.045 1.678 ( 0.540 0.094 10.754) 10.767 1.950 ( -0.551 -9.097 -9.078) 12.863 2.024 ( 1.959 -3.302 -1.430) 4.098 2.064 ( 7.163 -1.667 0.135) 7.356 2.094 ( 10.532 -1.092 0.052) 10.588 2.328 ( -9.279 5.986 1.606) 11.158 2.365 ( -8.795 3.905 -5.472) 11.070 2.437 ( 1.678 6.906 -3.234) 7.809 2.540 ( 1.114 8.338 -4.543) 9.560 2.765 ( 0.804 0.967 -0.176) 1.270 2.829 ( 4.325 2.562 -0.510) 5.053 2.889 ( 0.486 -1.438 -1.015) 1.826 2.988 ( -4.068 2.936 -0.310) 5.026 3.056 ( -0.408 -1.180 3.599) 3.809 3.157 ( -2.220 -2.623 2.697) 4.368 3.193 ( 1.018 -3.713 3.945) 5.512 3.241 ( 0.189 -2.739 1.169) 2.984 3.309 ( 4.486 -0.633 0.693) 4.583 3.386 ( -0.417 -1.378 3.058) 3.380 3.397 ( 0.405 -0.018 -2.130) 2.168 3.561 ( 0.881 3.734 -2.033) 4.342 3.703 ( -1.364 -0.674 -1.293) 1.996 3.724 ( -2.658 -2.332 -2.019) 4.072 3.808 ( 3.845 1.773 -0.181) 4.238 3.901 ( 0.112 0.383 -1.907) 1.948 3.971 ( -0.447 0.016 0.651) 0.790 4.107 ( 1.647 -0.279 -2.083) 2.670 4.139 ( 0.546 2.798 0.519) 2.897 4.213 ( -0.300 1.206 0.256) 1.269 4.288 ( 1.125 -0.038 0.787) 1.373 4.440 ( 0.152 1.471 -0.369) 1.524 4.610 ( 0.234 0.205 0.767) 0.827 4.682 ( 3.335 -1.072 4.178) 5.452 4.891 ( 0.102 -1.126 4.386) 4.529 5.037 ( -0.874 -1.203 -2.823) 3.190 5.065 ( -0.066 -0.505 -0.150) 0.531 5.190 ( -0.756 0.136 3.414) 3.499 5.372 ( 0.020 0.969 2.530) 2.709 5.381 ( 0.513 1.397 2.083) 2.560 5.471 ( -1.090 -1.506 -4.263) 4.651 5.537 ( -0.701 0.330 -1.808) 1.967 5.562 ( -1.166 -0.455 -3.049) 3.295 5.620 ( 1.263 1.383 -4.726) 5.084 5.705 ( 0.877 -1.438 3.835) 4.188 5.764 ( 0.457 1.554 1.286) 2.068 5.808 ( -0.461 -0.651 1.931) 2.089 5.863 ( 1.036 0.535 2.443) 2.707 6.158 ( -0.904 -1.174 -3.039) 3.381 6.244 ( 1.644 -1.777 -1.792) 3.013 6.326 ( -0.617 1.347 -1.256) 1.942 6.343 ( 1.346 1.774 -0.072) 2.228 6.461 ( 1.011 -1.516 -0.754) 1.972 6.537 ( -0.352 2.728 -1.501) 3.134 7.119 ( -0.151 -0.146 0.347) 0.406 7.186 ( -1.483 -0.040 -2.825) 3.191 7.483 ( -0.383 0.064 -0.595) 0.710 7.485 ( 0.514 0.209 0.206) 0.592 8.499 ( -0.492 -1.030 1.340) 1.760 8.519 ( -0.623 -0.917 1.750) 2.071 8.542 ( 0.154 -0.714 1.433) 1.609 8.642 ( -1.412 -2.108 0.678) 2.626 8.687 ( -1.358 -0.371 -1.287) 1.907 8.793 ( 0.361 1.788 0.591) 1.917 ======================= Grid point 55 (21/32) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -16.626 -8.134 2.563) 18.686 1.314 ( -18.224 -4.870 4.110) 19.306 1.672 ( 9.185 0.505 -1.417) 9.307 1.715 ( -2.013 -2.963 -2.711) 4.493 1.907 ( 2.076 -1.651 5.420) 6.034 1.992 ( 2.081 -5.821 -0.724) 6.224 2.088 ( -18.342 -3.439 3.426) 18.973 2.164 ( 5.253 -0.932 -1.186) 5.465 2.250 ( 9.992 2.685 -3.267) 10.850 2.269 ( -2.771 6.239 0.281) 6.833 2.515 ( 3.417 5.400 -2.169) 6.748 2.606 ( 3.312 8.526 -0.369) 9.154 2.793 ( 0.489 2.152 0.109) 2.209 2.857 ( -0.663 -0.086 -2.493) 2.581 2.900 ( 3.086 0.573 0.161) 3.143 2.963 ( -1.282 1.314 0.377) 1.874 3.054 ( -2.893 -3.938 -0.322) 4.897 3.144 ( -1.303 -1.121 0.974) 1.976 3.177 ( -3.036 -3.601 -1.682) 5.001 3.192 ( -2.429 -2.978 2.555) 4.615 3.326 ( 1.243 -6.484 -1.205) 6.712 3.382 ( 4.896 1.620 -3.635) 6.309 3.466 ( 3.839 1.567 3.238) 5.261 3.569 ( -2.916 5.152 -0.431) 5.936 3.688 ( -0.187 -0.664 2.726) 2.812 3.694 ( 0.239 -0.676 2.146) 2.263 3.858 ( -0.473 1.187 0.039) 1.278 3.905 ( 2.716 1.586 -0.584) 3.199 3.968 ( 0.240 -0.450 -1.055) 1.171 4.083 ( 0.709 2.031 -3.725) 4.302 4.184 ( 0.885 1.950 1.392) 2.554 4.249 ( 1.425 1.806 0.239) 2.313 4.307 ( 0.091 -2.520 2.374) 3.464 4.411 ( -1.306 -1.365 -2.884) 3.448 4.609 ( 2.208 0.980 -5.036) 5.585 4.673 ( 0.974 -0.272 -10.359) 10.409 4.944 ( 4.220 -3.142 4.226) 6.749 5.076 ( -0.930 0.587 5.180) 5.295 5.095 ( -1.098 0.131 9.870) 9.932 5.198 ( -1.331 -1.844 0.236) 2.286 5.364 ( -1.840 -0.465 -4.214) 4.621 5.409 ( 0.703 0.366 1.356) 1.571 5.451 ( -0.239 1.806 2.266) 2.908 5.516 ( -1.271 -0.749 2.314) 2.744 5.538 ( -0.360 1.041 1.249) 1.666 5.599 ( 0.868 1.381 -3.064) 3.471 5.749 ( 0.476 -1.164 2.970) 3.225 5.792 ( 0.924 0.272 0.269) 1.000 5.804 ( 0.162 -0.627 -0.665) 0.928 5.887 ( 1.017 -0.952 -0.964) 1.694 6.120 ( -0.476 0.313 -1.755) 1.846 6.261 ( 2.151 0.226 1.861) 2.853 6.299 ( -0.355 1.810 -3.484) 3.942 6.392 ( 2.309 1.289 1.320) 2.955 6.447 ( 1.320 -0.792 -2.598) 3.020 6.526 ( -0.537 2.219 -2.774) 3.593 7.125 ( 0.062 -0.163 1.457) 1.468 7.139 ( -2.241 0.438 -0.464) 2.330 7.471 ( -0.636 0.083 -0.311) 0.713 7.496 ( 0.961 0.214 -0.471) 1.092 8.501 ( -0.537 -0.931 1.514) 1.857 8.516 ( -1.474 -0.559 1.379) 2.094 8.560 ( 0.370 -2.393 2.502) 3.481 8.604 ( -1.730 -1.681 -0.719) 2.517 8.645 ( -2.711 0.576 -0.195) 2.779 8.797 ( 0.060 0.694 -1.955) 2.076 ======================= Grid point 56 (22/32) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -15.918 -1.646 10.258) 19.008 1.105 ( -17.796 -2.324 10.228) 20.657 1.608 ( -0.048 -3.522 -2.613) 4.385 1.741 ( 8.897 -5.759 -9.074) 13.952 1.852 ( -19.935 -5.401 14.629) 25.310 1.991 ( -0.890 2.164 2.729) 3.595 2.007 ( 1.783 4.595 3.874) 6.269 2.224 ( 4.854 1.891 -3.284) 6.158 2.337 ( 7.606 4.245 -6.343) 10.776 2.386 ( 8.460 -0.409 2.366) 8.795 2.559 ( 1.720 4.458 -2.202) 5.261 2.738 ( 5.474 3.094 -0.367) 6.298 2.794 ( -1.988 -0.518 -0.027) 2.055 2.838 ( 0.398 0.846 1.536) 1.798 2.868 ( -6.854 -3.853 -5.366) 9.519 2.942 ( 1.231 -1.068 -0.026) 1.630 2.988 ( 2.525 -1.634 1.136) 3.215 3.103 ( -2.426 -2.758 0.989) 3.804 3.115 ( -0.028 -2.811 -1.383) 3.133 3.167 ( -1.256 -3.645 -0.705) 3.920 3.277 ( -0.585 0.482 -0.920) 1.192 3.394 ( 1.079 2.839 -4.719) 5.612 3.557 ( -0.430 -0.263 1.322) 1.415 3.564 ( -0.932 1.079 2.145) 2.576 3.745 ( -0.484 1.508 6.779) 6.962 3.758 ( 0.778 1.596 4.650) 4.978 3.848 ( -1.692 1.247 1.452) 2.554 3.940 ( 0.665 -1.306 -3.018) 3.355 3.955 ( 2.538 -0.120 0.010) 2.540 4.056 ( 2.965 5.238 -12.243) 13.643 4.207 ( -1.534 -0.482 1.009) 1.898 4.274 ( 0.686 -0.609 1.937) 2.143 4.314 ( 0.531 -2.333 3.319) 4.092 4.361 ( -2.176 -0.593 2.272) 3.201 4.521 ( -0.297 0.269 -13.097) 13.103 4.559 ( 1.024 -0.773 -7.164) 7.278 5.041 ( 4.381 -0.738 2.875) 5.292 5.089 ( -0.356 -1.806 -3.673) 4.108 5.160 ( -1.879 0.197 4.032) 4.453 5.214 ( -2.263 1.052 7.107) 7.532 5.282 ( -0.815 -0.301 -2.203) 2.368 5.415 ( 0.685 -1.088 -1.935) 2.323 5.496 ( 0.615 0.881 2.818) 3.016 5.544 ( -1.359 1.891 3.984) 4.614 5.570 ( 0.555 -0.451 0.250) 0.757 5.615 ( -1.164 0.146 5.491) 5.615 5.756 ( -0.726 -0.877 -0.872) 1.434 5.778 ( -0.170 -0.678 -0.859) 1.107 5.809 ( 2.629 -0.320 -4.796) 5.479 5.865 ( 0.989 -1.157 -2.323) 2.777 6.112 ( -1.634 1.145 3.304) 3.859 6.274 ( 1.386 1.310 -3.592) 4.066 6.337 ( 1.897 1.531 2.827) 3.733 6.419 ( 1.420 0.526 -2.545) 2.962 6.445 ( -0.114 1.187 -0.939) 1.517 6.506 ( 1.382 0.593 -1.329) 2.007 7.114 ( -2.139 0.638 0.844) 2.386 7.176 ( 2.808 0.227 3.728) 4.673 7.462 ( -0.593 0.179 0.164) 0.640 7.504 ( 1.139 0.132 -0.935) 1.479 8.498 ( -1.479 -0.597 1.268) 2.038 8.514 ( -0.642 -0.238 1.375) 1.536 8.549 ( -1.095 -1.670 -1.130) 2.295 8.565 ( -0.111 -1.857 0.204) 1.871 8.636 ( -2.454 0.607 3.765) 4.535 8.767 ( 0.152 0.002 -3.065) 3.069 ======================= Grid point 60 (23/32) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 0.000 -6.132 3.905) 7.270 1.582 ( -0.000 -8.635 0.678) 8.662 1.736 ( 0.000 -4.829 -0.027) 4.829 1.754 ( 0.000 -2.261 6.023) 6.433 1.779 ( 0.000 -3.745 -1.189) 3.929 1.946 ( 0.000 -3.789 -0.802) 3.873 1.973 ( 0.000 -1.146 -0.521) 1.259 2.010 ( 0.000 -0.503 0.445) 0.672 2.411 ( 0.000 6.411 -5.494) 8.443 2.443 ( 0.000 8.326 -3.908) 9.197 2.473 ( -0.000 6.539 -3.681) 7.504 2.534 ( 0.000 10.533 -4.427) 11.426 2.783 ( 0.000 0.508 4.145) 4.176 2.800 ( 0.000 2.386 -1.483) 2.809 2.861 ( 0.000 -0.572 -1.897) 1.981 3.055 ( -0.000 4.740 -2.540) 5.378 3.076 ( 0.000 -1.480 2.833) 3.196 3.155 ( 0.000 -6.053 2.591) 6.584 3.188 ( 0.000 -2.592 0.163) 2.597 3.221 ( 0.000 -3.386 3.921) 5.181 3.279 ( 0.000 -5.208 -0.878) 5.281 3.348 ( 0.000 -2.766 -2.757) 3.905 3.421 ( 0.000 -0.982 4.334) 4.444 3.596 ( 0.000 5.787 2.192) 6.188 3.698 ( 0.000 -1.570 -1.492) 2.166 3.751 ( 0.000 1.518 0.514) 1.603 3.765 ( -0.000 0.446 1.558) 1.621 3.885 ( 0.000 1.897 -2.413) 3.070 3.967 ( 0.000 -0.336 -1.264) 1.308 4.045 ( 0.000 -0.655 -4.740) 4.785 4.172 ( 0.000 1.379 3.251) 3.531 4.241 ( 0.000 -1.437 2.557) 2.933 4.290 ( 0.000 2.244 -0.359) 2.272 4.448 ( 0.000 2.838 -0.756) 2.937 4.611 ( -0.000 -1.106 -3.525) 3.695 4.625 ( 0.000 -1.611 -5.311) 5.550 4.876 ( 0.000 -4.794 2.944) 5.626 5.088 ( 0.000 -0.810 3.325) 3.422 5.115 ( 0.000 0.967 11.574) 11.614 5.217 ( 0.000 -2.424 -0.045) 2.424 5.397 ( 0.000 -0.103 -0.900) 0.906 5.400 ( -0.000 0.563 0.268) 0.623 5.456 ( 0.000 0.886 2.282) 2.448 5.525 ( 0.000 1.220 -1.460) 1.902 5.554 ( 0.000 1.866 -0.409) 1.910 5.568 ( 0.000 1.708 -3.682) 4.059 5.741 ( 0.000 -1.231 4.245) 4.420 5.780 ( 0.000 0.223 0.651) 0.688 5.814 ( 0.000 -1.819 0.024) 1.819 5.863 ( 0.000 -0.860 -1.256) 1.522 6.124 ( 0.000 0.912 -1.642) 1.878 6.228 ( 0.000 -0.762 2.343) 2.464 6.307 ( 0.000 1.531 -4.523) 4.775 6.352 ( 0.000 1.513 1.140) 1.895 6.428 ( 0.000 -0.799 -2.081) 2.229 6.534 ( 0.000 3.030 -3.031) 4.286 7.124 ( 0.000 -0.226 0.448) 0.502 7.178 ( 0.000 1.462 -1.227) 1.908 7.481 ( 0.000 -0.012 -0.325) 0.325 7.482 ( 0.000 0.371 -0.477) 0.604 8.515 ( 0.000 -1.670 2.253) 2.804 8.535 ( 0.000 -2.403 2.288) 3.318 8.551 ( 0.000 -0.660 1.138) 1.315 8.633 ( 0.000 -2.064 -0.710) 2.182 8.688 ( 0.000 0.650 -0.435) 0.782 8.796 ( 0.000 1.211 -1.935) 2.283 ======================= Grid point 62 (24/32) ======================= q-point: (-0.33 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -2.940 -5.237 0.863) 6.067 1.487 ( -4.465 -4.820 -0.192) 6.573 1.580 ( 0.800 -10.595 -6.152) 12.277 1.605 ( -12.775 -3.822 1.713) 13.444 1.947 ( 4.620 2.368 6.425) 8.260 1.965 ( 2.348 -0.777 1.356) 2.821 2.051 ( 7.202 2.163 0.545) 7.540 2.066 ( 4.708 0.597 2.100) 5.190 2.336 ( -6.292 2.643 -3.905) 7.863 2.360 ( -6.905 4.517 -3.562) 8.987 2.517 ( 3.840 5.102 -1.525) 6.565 2.600 ( 2.008 9.118 -3.589) 10.003 2.814 ( 0.866 2.021 0.092) 2.201 2.832 ( 0.894 0.314 -1.832) 2.063 2.851 ( 1.391 -2.273 2.867) 3.914 2.993 ( -3.732 0.150 -3.389) 5.043 3.092 ( -3.967 -2.624 2.011) 5.164 3.131 ( 0.160 -2.288 -1.956) 3.015 3.159 ( -1.486 -4.306 1.825) 4.907 3.191 ( -0.995 -5.360 -0.592) 5.484 3.272 ( 1.698 -0.678 1.100) 2.134 3.302 ( 1.612 -0.576 -1.837) 2.511 3.495 ( 1.211 0.793 5.905) 6.080 3.628 ( -1.382 1.543 -2.900) 3.564 3.728 ( 1.428 3.282 5.404) 6.482 3.747 ( -1.139 1.869 3.733) 4.327 3.842 ( 4.394 0.854 -0.480) 4.502 3.868 ( 0.225 1.549 -2.546) 2.989 3.951 ( -0.487 0.359 -1.111) 1.266 3.990 ( 2.442 -0.251 -6.775) 7.206 4.239 ( -0.310 0.199 5.440) 5.453 4.254 ( -0.274 -1.206 2.589) 2.869 4.296 ( 0.149 -0.710 0.666) 0.985 4.453 ( -2.177 0.554 0.564) 2.316 4.510 ( 0.662 -0.311 -9.026) 9.056 4.539 ( -0.105 -0.418 -7.496) 7.509 4.938 ( 2.271 -4.473 8.706) 10.048 5.100 ( -0.150 -3.188 -0.352) 3.211 5.191 ( -0.196 -0.444 1.307) 1.394 5.264 ( -1.106 0.921 10.897) 10.992 5.332 ( -1.991 -1.090 -5.282) 5.749 5.396 ( 0.607 -0.785 -1.892) 2.136 5.497 ( -0.496 2.154 1.201) 2.516 5.537 ( 1.024 1.550 -1.449) 2.356 5.569 ( 0.682 2.244 2.246) 3.247 5.592 ( 0.718 2.843 2.078) 3.594 5.769 ( -0.777 -1.291 0.466) 1.577 5.782 ( -0.328 -1.790 -1.257) 2.212 5.789 ( 0.056 -0.892 2.088) 2.271 5.832 ( 1.037 -2.138 -2.226) 3.256 6.141 ( -0.428 2.663 1.994) 3.354 6.250 ( 0.435 1.695 -6.538) 6.768 6.283 ( 1.227 0.489 4.576) 4.763 6.391 ( 0.720 0.423 -0.662) 1.066 6.400 ( 1.497 0.607 -0.032) 1.616 6.512 ( -0.621 2.688 -3.716) 4.629 7.131 ( 0.677 -0.361 0.674) 1.021 7.174 ( -1.477 2.248 -0.345) 2.712 7.478 ( 0.198 0.052 -0.434) 0.480 7.479 ( -0.090 0.304 -0.272) 0.418 8.522 ( -0.597 -1.699 2.033) 2.716 8.541 ( -0.201 -1.923 1.509) 2.453 8.553 ( 0.046 -1.881 0.718) 2.014 8.597 ( -1.180 -1.352 -1.384) 2.266 8.691 ( -1.122 0.915 1.544) 2.117 8.764 ( 0.038 0.024 -3.981) 3.981 ======================= Grid point 63 (25/32) ======================= q-point: (-0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 9.366 -8.920 -9.479) 16.035 1.394 ( -12.408 3.652 9.479) 16.035 1.448 ( 6.374 -12.509 -8.231) 16.274 1.448 ( -14.020 -0.735 8.231) 16.274 2.031 ( -0.727 3.467 -1.866) 4.003 2.031 ( 3.366 1.104 1.866) 4.003 2.157 ( 3.535 3.028 -3.915) 6.082 2.157 ( 0.855 4.575 3.915) 6.082 2.278 ( 5.232 -3.791 -1.932) 6.744 2.278 ( -5.899 2.636 1.932) 6.744 2.622 ( 3.373 2.455 -6.819) 7.994 2.622 ( 0.440 4.148 6.819) 7.994 2.846 ( 0.152 1.668 -1.180) 2.049 2.846 ( 1.369 0.965 1.180) 2.049 2.868 ( -4.851 -2.969 -4.599) 7.314 2.868 ( -0.146 -5.686 4.599) 7.314 3.032 ( 0.035 -5.027 -3.888) 6.356 3.032 ( -4.371 -2.484 3.888) 6.356 3.132 ( -1.063 -3.470 -1.506) 3.929 3.132 ( -2.474 -2.655 1.506) 3.929 3.334 ( 3.934 3.170 -3.169) 5.964 3.334 ( 0.778 4.992 3.169) 5.964 3.576 ( -1.444 0.839 -3.611) 3.978 3.576 ( 1.448 -0.831 3.611) 3.978 3.834 ( 2.080 0.897 -5.227) 5.697 3.834 ( -0.263 2.250 5.227) 5.697 3.873 ( 3.451 2.859 -9.030) 10.081 3.873 ( 0.751 4.418 9.030) 10.081 3.934 ( 0.310 -1.319 -3.649) 3.892 3.934 ( -1.297 -0.391 3.649) 3.892 4.253 ( 0.414 -1.339 -2.457) 2.829 4.253 ( -1.367 -0.311 2.457) 2.829 4.372 ( -1.085 -0.233 -8.246) 8.321 4.372 ( 0.341 -1.057 8.246) 8.321 4.459 ( 1.210 -2.479 -3.319) 4.316 4.459 ( -2.752 -0.192 3.319) 4.316 5.037 ( -2.106 0.990 -5.407) 5.887 5.037 ( 1.910 -1.329 5.407) 5.887 5.231 ( -0.915 -0.563 -4.866) 4.984 5.231 ( -0.030 -1.074 4.866) 4.984 5.347 ( 0.637 -1.864 -5.774) 6.101 5.347 ( -1.933 -0.381 5.774) 6.101 5.536 ( 1.469 1.251 -2.647) 3.276 5.536 ( 0.349 1.898 2.647) 3.276 5.637 ( 2.961 0.663 -3.158) 4.379 5.637 ( -0.907 2.895 3.158) 4.379 5.739 ( -0.650 -1.910 -2.316) 3.071 5.739 ( -1.329 -1.518 2.316) 3.071 5.806 ( 0.926 -1.469 -2.285) 2.870 5.806 ( -1.736 0.067 2.285) 2.870 6.199 ( 1.976 0.467 -5.303) 5.678 6.199 ( -0.583 1.945 5.303) 5.678 6.369 ( 0.762 2.117 -3.719) 4.347 6.369 ( 1.453 1.718 3.719) 4.347 6.470 ( -1.177 1.647 -3.539) 4.077 6.470 ( 2.015 -0.196 3.539) 4.077 7.159 ( -2.056 1.921 -0.760) 2.915 7.159 ( 2.692 -0.820 0.760) 2.915 7.479 ( 0.869 -0.239 -0.597) 1.080 7.479 ( -0.641 0.633 0.597) 1.080 8.525 ( -0.713 -0.885 -0.684) 1.326 8.525 ( -0.410 -1.060 0.684) 1.326 8.547 ( -1.791 -0.862 -1.074) 2.259 8.547 ( 0.149 -1.982 1.074) 2.259 8.714 ( 0.851 -0.876 -3.827) 4.017 8.714 ( -1.184 0.299 3.827) 4.017 ======================= Grid point 69 (26/32) ======================= q-point: (-0.33 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 0.000 -14.419 -8.516) 16.746 1.322 ( 0.000 -14.502 -11.401) 18.447 1.668 ( -0.000 5.445 7.637) 9.379 1.687 ( 0.000 -3.470 -4.508) 5.689 1.943 ( -0.000 -1.454 7.790) 7.924 1.951 ( 0.000 0.533 -0.911) 1.055 2.120 ( -0.000 5.044 6.638) 8.337 2.156 ( -0.000 6.675 8.265) 10.624 2.197 ( 0.000 -12.229 -14.836) 19.226 2.424 ( 0.000 9.407 -5.648) 10.973 2.463 ( -0.000 5.301 -1.319) 5.463 2.675 ( -0.000 9.173 1.110) 9.240 2.791 ( 0.000 -0.321 -0.934) 0.988 2.815 ( -0.000 0.558 0.322) 0.644 2.878 ( -0.000 -3.722 3.195) 4.905 2.982 ( 0.000 0.244 -3.577) 3.585 3.059 ( 0.000 -1.650 -4.978) 5.244 3.123 ( -0.000 -1.781 1.464) 2.305 3.147 ( 0.000 -3.141 -0.250) 3.151 3.232 ( 0.000 -3.207 -0.801) 3.305 3.237 ( -0.000 -4.738 7.356) 8.749 3.308 ( -0.000 1.840 2.858) 3.399 3.555 ( -0.000 1.693 1.315) 2.144 3.596 ( 0.000 0.842 -3.841) 3.933 3.767 ( 0.000 1.922 -0.673) 2.036 3.793 ( 0.000 3.517 -3.553) 4.999 3.835 ( -0.000 1.950 1.690) 2.581 3.869 ( -0.000 1.038 4.700) 4.814 3.916 ( -0.000 -1.702 1.369) 2.184 3.959 ( -0.000 1.082 -0.195) 1.099 4.256 ( 0.000 -1.784 -2.530) 3.096 4.278 ( -0.000 0.249 1.038) 1.067 4.358 ( -0.000 -0.313 8.804) 8.809 4.407 ( 0.000 1.025 -4.547) 4.661 4.424 ( 0.000 -2.789 -5.464) 6.134 4.512 ( -0.000 0.224 1.749) 1.763 5.012 ( -0.000 -4.010 10.522) 11.260 5.064 ( 0.000 -0.187 -1.890) 1.899 5.217 ( -0.000 -1.065 2.967) 3.153 5.257 ( 0.000 -2.127 -6.806) 7.131 5.334 ( 0.000 -0.621 -6.052) 6.084 5.381 ( -0.000 0.277 5.448) 5.455 5.512 ( 0.000 1.898 -1.358) 2.334 5.537 ( 0.000 1.557 -1.060) 1.884 5.570 ( 0.000 1.950 -0.856) 2.130 5.663 ( -0.000 3.536 1.094) 3.702 5.743 ( 0.000 -2.011 0.432) 2.057 5.774 ( 0.000 -2.686 -0.069) 2.686 5.784 ( -0.000 -0.889 1.049) 1.375 5.834 ( -0.000 -0.579 3.847) 3.891 6.167 ( 0.000 0.770 -7.052) 7.094 6.205 ( -0.000 3.206 3.392) 4.668 6.339 ( -0.000 0.511 3.480) 3.517 6.367 ( 0.000 2.191 -1.054) 2.431 6.413 ( -0.000 -0.239 2.191) 2.204 6.501 ( 0.000 2.951 -2.529) 3.887 7.121 ( 0.000 -0.881 -0.357) 0.950 7.196 ( 0.000 3.109 -1.822) 3.603 7.465 ( 0.000 -0.327 -0.459) 0.564 7.489 ( -0.000 0.829 0.516) 0.977 8.521 ( 0.000 -2.283 -0.164) 2.289 8.535 ( 0.000 -2.254 0.478) 2.304 8.552 ( -0.000 -0.828 0.722) 1.099 8.588 ( 0.000 -1.285 0.002) 1.285 8.696 ( 0.000 -1.166 -4.846) 4.984 8.731 ( -0.000 0.737 1.927) 2.063 ======================= Grid point 92 (27/32) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -0.000 0.000 14.848) 14.848 1.523 ( -0.000 0.000 14.848) 14.848 1.818 ( 0.000 -0.000 -3.954) 3.954 1.982 ( -0.000 0.000 0.071) 0.071 1.987 ( -0.000 0.000 3.991) 3.991 1.987 ( -0.000 0.000 3.991) 3.991 2.093 ( 0.000 -0.000 -3.767) 3.767 2.209 ( 0.000 -0.000 -7.363) 7.363 2.209 ( 0.000 -0.000 -7.363) 7.363 2.273 ( 0.000 -0.000 -9.275) 9.275 2.273 ( 0.000 -0.000 -9.275) 9.275 2.386 ( -0.000 0.000 3.362) 3.362 2.749 ( 0.000 -0.000 -1.580) 1.580 2.749 ( 0.000 -0.000 -1.580) 1.580 2.971 ( 0.000 -0.000 -3.355) 3.355 2.971 ( 0.000 -0.000 -3.355) 3.355 3.010 ( -0.000 0.000 4.001) 4.001 3.214 ( -0.000 0.000 0.356) 0.356 3.257 ( -0.000 0.000 6.701) 6.701 3.296 ( -0.000 0.000 4.187) 4.187 3.296 ( -0.000 0.000 4.187) 4.187 3.419 ( -0.000 0.000 3.374) 3.374 3.425 ( 0.000 0.000 0.600) 0.600 3.425 ( 0.000 -0.000 0.600) 0.600 3.741 ( 0.000 -0.000 -2.735) 2.735 3.741 ( 0.000 -0.000 -2.735) 2.735 3.839 ( 0.000 -0.000 -2.942) 2.942 3.839 ( 0.000 -0.000 -2.942) 2.942 3.990 ( -0.000 0.000 0.942) 0.942 4.108 ( 0.000 -0.000 -1.320) 1.320 4.156 ( -0.000 0.000 0.693) 0.693 4.156 ( 0.000 -0.000 0.693) 0.693 4.220 ( 0.000 -0.000 -0.993) 0.993 4.409 ( 0.000 -0.000 -0.316) 0.316 4.652 ( -0.000 0.000 4.011) 4.011 4.652 ( -0.000 0.000 4.011) 4.011 4.919 ( -0.000 0.000 3.237) 3.237 5.069 ( 0.000 -0.000 -2.065) 2.065 5.069 ( 0.000 -0.000 -2.065) 2.065 5.194 ( -0.000 0.000 6.113) 6.113 5.356 ( -0.000 0.000 3.030) 3.030 5.356 ( -0.000 0.000 3.030) 3.030 5.516 ( 0.000 -0.000 -4.270) 4.270 5.516 ( 0.000 -0.000 -4.270) 4.270 5.584 ( 0.000 -0.000 -4.564) 4.564 5.584 ( 0.000 -0.000 -4.564) 4.564 5.724 ( -0.000 0.000 3.313) 3.313 5.724 ( -0.000 0.000 3.313) 3.313 5.834 ( -0.000 0.000 3.112) 3.112 5.834 ( -0.000 0.000 3.112) 3.112 6.194 ( 0.000 -0.000 -6.160) 6.160 6.276 ( 0.000 -0.000 -0.565) 0.565 6.276 ( 0.000 -0.000 -0.565) 0.565 6.325 ( 0.000 -0.000 -0.990) 0.990 6.483 ( 0.000 -0.000 -2.076) 2.076 6.483 ( 0.000 -0.000 -2.076) 2.076 7.122 ( -0.000 0.000 0.494) 0.494 7.194 ( 0.000 -0.000 -3.876) 3.876 7.479 ( -0.000 0.000 0.335) 0.335 7.485 ( 0.000 -0.000 -0.770) 0.770 8.535 ( -0.000 0.000 2.494) 2.494 8.535 ( -0.000 0.000 2.494) 2.494 8.539 ( -0.000 0.000 1.251) 1.251 8.702 ( 0.000 -0.000 -1.966) 1.966 8.725 ( -0.000 0.000 0.920) 0.920 8.725 ( -0.000 0.000 0.920) 0.920 ======================= Grid point 93 (28/32) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -2.442 -1.410 9.046) 9.475 1.674 ( -10.010 -5.779 5.095) 12.632 1.741 ( -15.654 -9.038 -0.729) 18.090 1.805 ( 0.898 0.519 9.639) 9.695 1.981 ( -3.598 -2.077 -4.545) 6.158 2.035 ( -1.662 -0.960 -3.272) 3.794 2.043 ( 3.884 2.242 -1.180) 4.637 2.093 ( 4.272 2.467 -1.425) 5.135 2.231 ( 3.677 2.123 -4.338) 6.070 2.267 ( 1.828 1.056 -3.906) 4.440 2.276 ( 6.919 3.994 -4.746) 9.293 2.362 ( 3.535 2.041 -6.974) 8.081 2.752 ( 0.680 0.393 0.417) 0.889 2.789 ( 3.925 2.266 1.443) 4.756 2.897 ( -1.635 -0.944 -3.688) 4.143 2.939 ( -0.002 -0.001 -1.838) 1.838 3.091 ( 1.847 1.067 3.434) 4.042 3.203 ( -0.640 -0.370 -0.650) 0.985 3.285 ( -3.726 -2.151 3.454) 5.517 3.308 ( -3.254 -1.879 1.489) 4.042 3.346 ( -0.656 -0.379 4.269) 4.336 3.394 ( -0.101 -0.058 1.561) 1.566 3.449 ( -1.018 -0.588 3.286) 3.490 3.487 ( 2.174 1.255 -1.995) 3.206 3.694 ( -0.156 -0.090 -0.502) 0.533 3.743 ( -3.163 -1.826 -1.326) 3.886 3.768 ( 3.428 1.979 -0.555) 3.997 3.858 ( 2.213 1.278 -2.852) 3.829 3.979 ( -0.815 -0.470 -1.097) 1.445 4.065 ( -0.154 -0.089 -4.880) 4.883 4.153 ( -0.962 -0.555 4.766) 4.894 4.211 ( 0.571 0.330 3.527) 3.589 4.289 ( 4.282 2.472 2.620) 5.595 4.397 ( 0.708 0.409 -2.783) 2.900 4.614 ( -1.692 -0.977 -3.441) 3.957 4.656 ( 0.956 0.552 -7.972) 8.048 4.980 ( -1.331 -0.768 7.367) 7.525 5.079 ( -0.553 -0.319 6.298) 6.331 5.099 ( 0.360 0.208 6.213) 6.227 5.266 ( -1.668 -0.963 5.361) 5.697 5.385 ( -0.069 -0.040 -0.403) 0.411 5.393 ( 0.508 0.293 1.759) 1.854 5.439 ( -1.083 -0.625 -2.616) 2.900 5.498 ( 1.793 1.035 -1.948) 2.843 5.532 ( -0.111 -0.064 -2.424) 2.428 5.550 ( 1.380 0.796 -3.727) 4.053 5.764 ( 0.065 0.038 3.517) 3.518 5.767 ( 0.287 0.166 2.182) 2.207 5.838 ( -1.294 -0.747 0.721) 1.660 5.876 ( 0.865 0.500 0.741) 1.244 6.118 ( 0.007 0.004 -4.598) 4.598 6.259 ( -0.590 -0.341 1.217) 1.394 6.281 ( -0.318 -0.183 -4.459) 4.474 6.320 ( 2.219 1.281 1.202) 2.830 6.445 ( 0.218 0.126 -3.350) 3.359 6.474 ( 1.398 0.807 -2.988) 3.396 7.127 ( -0.029 -0.017 0.507) 0.508 7.155 ( -0.294 -0.170 -1.963) 1.992 7.476 ( -0.108 -0.062 -0.496) 0.512 7.482 ( 0.259 0.150 -0.190) 0.354 8.544 ( -1.710 -0.987 2.720) 3.361 8.550 ( -0.858 -0.495 1.922) 2.162 8.586 ( 0.435 0.251 3.747) 3.780 8.668 ( -1.165 -0.673 -1.597) 2.088 8.680 ( -2.076 -1.199 -1.174) 2.670 8.763 ( 1.613 0.932 -1.294) 2.268 ======================= Grid point 94 (29/32) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -15.536 -8.970 3.048) 18.196 1.481 ( -15.044 -8.686 6.676) 18.610 1.662 ( 1.421 0.820 -0.270) 1.663 1.750 ( -5.764 -3.328 -0.370) 6.666 1.955 ( -1.830 -1.057 0.178) 2.121 2.065 ( 0.009 0.005 -4.534) 4.534 2.122 ( 6.365 3.675 -2.662) 7.817 2.143 ( -0.927 -0.535 -6.400) 6.489 2.167 ( 5.777 3.335 5.318) 8.531 2.241 ( -2.588 -1.494 5.240) 6.033 2.372 ( 6.655 3.843 -4.384) 8.848 2.474 ( 10.681 6.167 0.267) 12.337 2.777 ( 0.516 0.298 1.248) 1.382 2.832 ( -0.639 -0.369 -2.706) 2.805 2.899 ( 3.942 2.276 3.249) 5.592 2.929 ( 1.122 0.648 -1.938) 2.332 3.111 ( -3.993 -2.305 1.032) 4.725 3.172 ( -1.450 -0.837 -1.288) 2.112 3.216 ( -4.788 -2.764 -1.046) 5.627 3.259 ( -2.608 -1.506 2.503) 3.916 3.328 ( -0.539 -0.311 -2.035) 2.128 3.398 ( -3.360 -1.940 -5.324) 6.587 3.476 ( 2.856 1.649 4.576) 5.640 3.521 ( 0.843 0.487 4.497) 4.601 3.714 ( 1.277 0.737 1.392) 2.028 3.726 ( 0.881 0.509 1.934) 2.185 3.834 ( 2.052 1.185 -0.588) 2.441 3.859 ( 2.535 1.463 -2.134) 3.622 3.950 ( -0.141 -0.081 -1.924) 1.930 3.994 ( -0.061 -0.035 -5.732) 5.733 4.220 ( -0.352 -0.203 6.797) 6.809 4.266 ( 0.286 0.165 2.743) 2.763 4.367 ( 0.093 0.054 -2.495) 2.498 4.384 ( 0.458 0.265 4.860) 4.889 4.521 ( -0.088 -0.051 -13.256) 13.256 4.543 ( 0.413 0.238 -5.124) 5.146 5.033 ( -1.241 -0.716 5.313) 5.503 5.167 ( -1.383 -0.799 5.634) 5.856 5.211 ( -3.157 -1.823 -2.583) 4.468 5.215 ( -0.112 -0.064 9.941) 9.942 5.311 ( -1.321 -0.763 -4.959) 5.189 5.410 ( 0.445 0.257 -0.741) 0.902 5.461 ( 1.033 0.596 2.643) 2.899 5.512 ( 0.760 0.439 -0.468) 0.995 5.543 ( 1.833 1.058 -2.248) 3.088 5.576 ( 3.307 1.910 3.863) 5.433 5.780 ( -0.295 -0.170 -0.894) 0.957 5.795 ( -0.974 -0.563 2.285) 2.547 5.810 ( -1.254 -0.724 -0.464) 1.521 5.878 ( 0.196 0.113 -2.245) 2.257 6.101 ( 0.688 0.397 0.999) 1.277 6.221 ( 1.126 0.650 -5.417) 5.571 6.291 ( 0.793 0.458 3.592) 3.707 6.394 ( 2.451 1.415 2.733) 3.934 6.401 ( 0.467 0.269 -4.909) 4.939 6.459 ( 1.387 0.801 -3.363) 3.725 7.133 ( -0.665 -0.384 -0.222) 0.800 7.142 ( 0.768 0.443 1.334) 1.602 7.468 ( -0.280 -0.162 -0.084) 0.334 7.484 ( 0.535 0.309 -0.572) 0.842 8.543 ( -1.568 -0.905 2.283) 2.914 8.548 ( -1.778 -1.027 1.594) 2.599 8.616 ( -2.372 -1.370 -2.165) 3.492 8.624 ( -1.478 -0.853 -1.392) 2.202 8.643 ( -0.143 -0.083 4.974) 4.977 8.755 ( 0.704 0.406 -3.061) 3.167 ======================= Grid point 99 (30/32) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 0.000 -9.857 5.627) 11.351 1.761 ( -0.000 -12.711 -0.988) 12.750 1.842 ( -0.000 -4.010 5.085) 6.476 1.872 ( -0.000 -11.692 -4.024) 12.365 1.887 ( 0.000 -0.771 9.394) 9.426 1.987 ( 0.000 -3.064 -2.445) 3.920 1.999 ( -0.000 -2.618 0.207) 2.626 2.016 ( 0.000 1.109 0.744) 1.335 2.195 ( 0.000 10.530 -5.993) 12.116 2.245 ( -0.000 9.690 -3.714) 10.377 2.277 ( -0.000 13.675 -3.159) 14.036 2.282 ( 0.000 6.878 -8.082) 10.612 2.771 ( 0.000 0.700 1.743) 1.878 2.807 ( 0.000 2.315 3.894) 4.531 2.843 ( 0.000 -1.243 -3.586) 3.796 2.929 ( 0.000 4.616 -4.389) 6.369 3.125 ( 0.000 -0.037 3.222) 3.222 3.184 ( 0.000 -0.898 -1.635) 1.865 3.329 ( 0.000 -6.680 3.203) 7.408 3.335 ( 0.000 -4.334 2.649) 5.080 3.368 ( 0.000 -4.342 1.293) 4.530 3.370 ( -0.000 -3.188 -0.879) 3.307 3.480 ( 0.000 -0.403 1.847) 1.890 3.517 ( 0.000 6.089 1.488) 6.268 3.701 ( 0.000 -0.028 0.403) 0.404 3.738 ( 0.000 -0.756 -1.553) 1.727 3.757 ( -0.000 2.539 1.436) 2.917 3.817 ( 0.000 2.637 -2.702) 3.776 3.957 ( 0.000 -0.751 -1.522) 1.697 3.999 ( 0.000 -0.969 -4.791) 4.888 4.237 ( 0.000 -0.847 8.230) 8.274 4.283 ( -0.000 0.804 3.193) 3.292 4.296 ( 0.000 -0.651 4.025) 4.077 4.384 ( 0.000 3.857 0.206) 3.863 4.519 ( 0.000 -0.757 -11.816) 11.841 4.544 ( 0.000 0.572 -8.479) 8.499 5.072 ( 0.000 -6.062 10.511) 12.134 5.163 ( 0.000 -0.865 6.627) 6.683 5.226 ( 0.000 3.030 10.983) 11.393 5.265 ( 0.000 -5.342 -3.789) 6.550 5.368 ( 0.000 0.176 -4.882) 4.885 5.384 ( -0.000 0.923 -1.958) 2.165 5.456 ( 0.000 1.442 1.616) 2.166 5.478 ( 0.000 2.297 0.210) 2.306 5.510 ( 0.000 1.492 -2.120) 2.592 5.514 ( 0.000 1.796 -1.246) 2.186 5.798 ( 0.000 -0.395 2.095) 2.132 5.802 ( 0.000 -0.460 3.514) 3.544 5.839 ( 0.000 -1.694 -1.027) 1.981 5.862 ( 0.000 -0.696 -1.355) 1.523 6.087 ( 0.000 1.434 0.097) 1.437 6.210 ( 0.000 0.742 -7.115) 7.154 6.288 ( 0.000 -1.046 3.600) 3.749 6.344 ( 0.000 2.097 2.771) 3.475 6.393 ( 0.000 -0.350 -4.194) 4.208 6.438 ( 0.000 2.726 -3.909) 4.766 7.131 ( 0.000 -0.021 0.329) 0.329 7.144 ( 0.000 0.765 -0.770) 1.086 7.473 ( 0.000 0.117 -0.159) 0.198 7.477 ( 0.000 -0.018 -0.389) 0.390 8.575 ( 0.000 -1.252 2.404) 2.710 8.591 ( 0.000 -1.640 2.897) 3.329 8.604 ( 0.000 -2.316 1.610) 2.821 8.659 ( 0.000 -2.717 -1.903) 3.317 8.667 ( 0.000 1.725 0.416) 1.775 8.738 ( 0.000 1.849 -3.167) 3.668 ======================= Grid point 101 (31/32) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -1.446 -11.537 -2.884) 11.980 1.596 ( -9.268 -7.021 2.884) 11.980 1.718 ( 1.293 -13.001 -4.374) 13.778 1.718 ( -11.906 -5.381 4.374) 13.778 1.991 ( 0.546 -0.305 -0.462) 0.777 1.991 ( -0.537 0.320 0.462) 0.777 2.039 ( 0.060 2.659 -2.969) 3.986 2.039 ( 2.272 1.382 2.969) 3.986 2.242 ( 5.386 3.069 -1.059) 6.289 2.242 ( -0.035 6.199 1.059) 6.289 2.390 ( 8.352 8.413 -1.357) 11.933 2.390 ( 3.110 11.440 1.357) 11.933 2.803 ( 0.456 0.407 -2.263) 2.344 2.803 ( 0.125 0.599 2.263) 2.344 2.905 ( -0.719 3.612 -4.216) 5.598 2.905 ( 3.487 1.184 4.216) 5.598 3.149 ( -0.517 -1.523 -1.976) 2.548 3.149 ( -1.060 -1.210 1.976) 2.548 3.275 ( -0.663 -7.353 -1.824) 7.605 3.275 ( -6.036 -4.251 1.824) 7.605 3.321 ( -0.965 -3.897 -1.377) 4.244 3.321 ( -2.892 -2.784 1.377) 4.244 3.542 ( -1.067 3.531 -2.943) 4.719 3.542 ( 3.591 0.842 2.943) 4.719 3.722 ( 0.210 2.061 -0.705) 2.189 3.722 ( 1.680 1.213 0.705) 2.189 3.820 ( 0.746 2.347 -1.507) 2.886 3.820 ( 1.659 1.819 1.507) 2.886 3.949 ( -0.026 -0.534 -1.681) 1.763 3.949 ( -0.449 -0.290 1.681) 1.763 4.290 ( -0.590 -1.097 -0.149) 1.255 4.290 ( -0.655 -1.060 0.149) 1.255 4.373 ( -0.661 0.406 -9.842) 9.872 4.373 ( 0.682 -0.369 9.842) 9.872 4.464 ( 1.597 1.079 -5.845) 6.155 4.464 ( 0.136 1.922 5.845) 6.155 5.121 ( -2.471 -4.660 -7.451) 9.130 5.121 ( -2.801 -4.470 7.451) 9.130 5.260 ( -2.360 0.367 -6.651) 7.067 5.260 ( 1.498 -1.861 6.651) 7.067 5.356 ( 1.771 -0.060 -6.673) 6.904 5.356 ( -0.938 1.504 6.673) 6.904 5.487 ( 0.937 0.972 -1.793) 2.245 5.487 ( 0.373 1.298 1.793) 2.245 5.545 ( 3.544 2.399 -1.337) 4.484 5.545 ( 0.306 4.269 1.337) 4.484 5.799 ( -0.367 -2.048 -1.386) 2.500 5.799 ( -1.590 -1.342 1.386) 2.500 5.834 ( 0.213 -1.086 -2.561) 2.790 5.834 ( -1.047 -0.358 2.561) 2.790 6.144 ( 1.217 1.569 -5.398) 5.752 6.144 ( 0.750 1.838 5.398) 5.752 6.337 ( -0.040 0.174 -4.733) 4.736 6.337 ( 0.170 0.053 4.733) 4.736 6.416 ( 0.334 2.645 -3.735) 4.589 6.416 ( 2.124 1.612 3.735) 4.589 7.141 ( -0.482 0.887 -0.476) 1.116 7.141 ( 1.009 0.026 0.476) 1.116 7.474 ( 0.305 -0.079 -0.292) 0.429 7.474 ( -0.221 0.225 0.292) 0.429 8.574 ( -1.013 -1.950 -0.472) 2.248 8.574 ( -1.182 -1.853 0.472) 2.248 8.607 ( -1.958 -1.352 -1.034) 2.594 8.607 ( -0.192 -2.372 1.034) 2.594 8.708 ( 0.832 0.555 -3.838) 3.966 8.708 ( 0.064 0.998 3.838) 3.966 ======================= Grid point 147 (32/32) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.24e-05 8.24e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 0.000 -9.384 -6.083) 11.183 1.936 ( -0.000 -9.384 6.083) 11.183 1.936 ( 0.000 9.384 -6.083) 11.183 1.936 ( -0.000 9.384 6.083) 11.183 1.968 ( 0.000 0.000 -2.931) 2.931 1.968 ( -0.000 0.000 2.931) 2.931 2.042 ( 0.000 -8.727 -1.974) 8.948 2.042 ( 0.000 -8.727 1.974) 8.948 2.042 ( 0.000 8.727 -1.974) 8.948 2.042 ( -0.000 8.727 1.974) 8.948 2.093 ( 0.000 0.000 -9.330) 9.330 2.093 ( -0.000 0.000 9.330) 9.330 2.819 ( 0.000 -1.745 -4.147) 4.500 2.819 ( 0.000 1.745 -4.147) 4.500 2.819 ( -0.000 -1.745 4.147) 4.500 2.819 ( -0.000 1.745 4.147) 4.500 3.162 ( 0.000 0.000 -2.758) 2.758 3.162 ( -0.000 0.000 2.758) 2.758 3.411 ( 0.000 -1.293 -1.546) 2.016 3.411 ( 0.000 1.293 -1.546) 2.016 3.411 ( -0.000 -1.293 1.546) 2.016 3.411 ( -0.000 1.293 1.546) 2.016 3.470 ( 0.000 -0.000 -2.235) 2.235 3.470 ( -0.000 0.000 2.235) 2.235 3.737 ( 0.000 -2.181 -2.507) 3.323 3.737 ( 0.000 2.181 -2.507) 3.323 3.737 ( -0.000 -2.181 2.507) 3.323 3.737 ( -0.000 2.181 2.507) 3.323 3.964 ( 0.000 0.000 -1.898) 1.898 3.964 ( -0.000 0.000 1.898) 1.898 4.312 ( 0.000 0.000 -3.414) 3.414 4.312 ( -0.000 0.000 3.414) 3.414 4.396 ( 0.000 -1.823 -10.939) 11.090 4.396 ( 0.000 1.823 -10.939) 11.090 4.396 ( -0.000 -1.823 10.939) 11.090 4.396 ( -0.000 1.823 10.939) 11.090 5.272 ( 0.000 -0.933 -7.822) 7.878 5.272 ( 0.000 0.933 -7.822) 7.878 5.272 ( -0.000 -0.933 7.822) 7.878 5.272 ( -0.000 0.933 7.822) 7.878 5.288 ( 0.000 0.000 -8.955) 8.955 5.288 ( -0.000 -0.000 8.955) 8.955 5.471 ( 0.000 -0.468 -2.070) 2.122 5.471 ( 0.000 0.468 -2.070) 2.122 5.471 ( -0.000 -0.468 2.070) 2.122 5.471 ( -0.000 0.468 2.070) 2.122 5.838 ( 0.000 -0.602 -2.422) 2.496 5.838 ( 0.000 0.602 -2.422) 2.496 5.838 ( -0.000 -0.602 2.422) 2.496 5.838 ( -0.000 0.602 2.422) 2.496 6.114 ( 0.000 0.000 -6.201) 6.201 6.114 ( -0.000 0.000 6.201) 6.201 6.356 ( 0.000 -1.319 -4.012) 4.223 6.356 ( 0.000 1.319 -4.012) 4.223 6.356 ( -0.000 -1.319 4.012) 4.223 6.356 ( -0.000 1.319 4.012) 4.223 7.133 ( 0.000 0.000 -0.230) 0.230 7.133 ( -0.000 0.000 0.230) 0.230 7.473 ( 0.000 0.000 -0.196) 0.196 7.473 ( -0.000 0.000 0.196) 0.196 8.616 ( 0.000 0.000 -2.528) 2.528 8.616 ( -0.000 0.000 2.528) 2.528 8.664 ( 0.000 -1.777 -3.573) 3.990 8.664 ( 0.000 1.777 -3.573) 3.990 8.664 ( -0.000 -1.777 3.573) 3.990 8.664 ( -0.000 1.777 3.573) 3.990 =================== 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 3/14256 10.0 305.409 305.409 354.176 0.000 -0.000 -0.000 3/14256 20.0 41.533 41.533 49.205 0.000 -0.000 -0.000 3/14256 30.0 14.856 14.856 17.623 0.000 -0.000 -0.000 3/14256 40.0 7.941 7.941 9.431 0.000 -0.000 -0.000 3/14256 50.0 5.138 5.138 6.144 0.000 -0.000 -0.000 3/14256 60.0 3.718 3.718 4.493 0.000 -0.000 -0.000 3/14256 70.0 2.890 2.890 3.534 0.000 -0.000 -0.000 3/14256 80.0 2.358 2.358 2.917 0.000 -0.000 -0.000 3/14256 90.0 1.992 1.992 2.489 0.000 -0.000 -0.000 3/14256 100.0 1.725 1.725 2.175 0.000 -0.000 -0.000 3/14256 110.0 1.523 1.523 1.935 0.000 -0.000 -0.000 3/14256 120.0 1.364 1.364 1.745 0.000 -0.000 -0.000 3/14256 130.0 1.237 1.237 1.591 0.000 -0.000 -0.000 3/14256 140.0 1.132 1.132 1.463 0.000 -0.000 -0.000 3/14256 150.0 1.044 1.044 1.355 0.000 -0.000 -0.000 3/14256 160.0 0.969 0.969 1.263 0.000 -0.000 -0.000 3/14256 170.0 0.905 0.905 1.183 0.000 -0.000 -0.000 3/14256 180.0 0.848 0.848 1.112 0.000 -0.000 -0.000 3/14256 190.0 0.799 0.799 1.050 0.000 -0.000 -0.000 3/14256 200.0 0.755 0.755 0.995 0.000 -0.000 -0.000 3/14256 210.0 0.716 0.716 0.945 0.000 -0.000 -0.000 3/14256 220.0 0.681 0.681 0.900 0.000 -0.000 -0.000 3/14256 230.0 0.650 0.650 0.860 0.000 -0.000 -0.000 3/14256 240.0 0.621 0.621 0.823 0.000 -0.000 -0.000 3/14256 250.0 0.594 0.594 0.789 0.000 -0.000 -0.000 3/14256 260.0 0.570 0.570 0.758 0.000 -0.000 -0.000 3/14256 270.0 0.548 0.548 0.729 0.000 -0.000 -0.000 3/14256 280.0 0.528 0.528 0.702 0.000 -0.000 -0.000 3/14256 290.0 0.509 0.509 0.678 0.000 -0.000 -0.000 3/14256 300.0 0.491 0.491 0.655 0.000 -0.000 -0.000 3/14256 310.0 0.474 0.474 0.633 0.000 -0.000 -0.000 3/14256 320.0 0.459 0.459 0.613 0.000 -0.000 -0.000 3/14256 330.0 0.445 0.445 0.594 0.000 -0.000 -0.000 3/14256 340.0 0.431 0.431 0.576 0.000 -0.000 -0.000 3/14256 350.0 0.419 0.419 0.560 0.000 -0.000 -0.000 3/14256 360.0 0.407 0.407 0.544 0.000 -0.000 -0.000 3/14256 370.0 0.395 0.395 0.529 0.000 -0.000 -0.000 3/14256 380.0 0.385 0.385 0.515 0.000 -0.000 -0.000 3/14256 390.0 0.375 0.375 0.502 0.000 -0.000 -0.000 3/14256 400.0 0.365 0.365 0.489 0.000 -0.000 -0.000 3/14256 410.0 0.356 0.356 0.477 0.000 -0.000 -0.000 3/14256 420.0 0.347 0.347 0.466 0.000 -0.000 -0.000 3/14256 430.0 0.339 0.339 0.455 0.000 -0.000 -0.000 3/14256 440.0 0.331 0.331 0.444 0.000 -0.000 -0.000 3/14256 450.0 0.324 0.324 0.434 0.000 -0.000 -0.000 3/14256 460.0 0.317 0.317 0.425 0.000 -0.000 -0.000 3/14256 470.0 0.310 0.310 0.416 0.000 -0.000 -0.000 3/14256 480.0 0.303 0.303 0.407 0.000 -0.000 -0.000 3/14256 490.0 0.297 0.297 0.399 0.000 -0.000 -0.000 3/14256 500.0 0.291 0.291 0.391 0.000 -0.000 -0.000 3/14256 510.0 0.285 0.285 0.383 0.000 -0.000 -0.000 3/14256 520.0 0.280 0.280 0.376 0.000 -0.000 -0.000 3/14256 530.0 0.274 0.274 0.369 0.000 -0.000 -0.000 3/14256 540.0 0.269 0.269 0.362 0.000 -0.000 -0.000 3/14256 550.0 0.264 0.264 0.355 0.000 -0.000 -0.000 3/14256 560.0 0.259 0.259 0.349 0.000 -0.000 -0.000 3/14256 570.0 0.255 0.255 0.343 0.000 -0.000 -0.000 3/14256 580.0 0.250 0.250 0.337 0.000 -0.000 -0.000 3/14256 590.0 0.246 0.246 0.331 0.000 -0.000 -0.000 3/14256 600.0 0.242 0.242 0.326 0.000 -0.000 -0.000 3/14256 610.0 0.238 0.238 0.320 0.000 -0.000 -0.000 3/14256 620.0 0.234 0.234 0.315 0.000 -0.000 -0.000 3/14256 630.0 0.230 0.230 0.310 0.000 -0.000 -0.000 3/14256 640.0 0.227 0.227 0.305 0.000 -0.000 -0.000 3/14256 650.0 0.223 0.223 0.300 0.000 -0.000 -0.000 3/14256 660.0 0.220 0.220 0.296 0.000 -0.000 -0.000 3/14256 670.0 0.216 0.216 0.291 0.000 -0.000 -0.000 3/14256 680.0 0.213 0.213 0.287 0.000 -0.000 -0.000 3/14256 690.0 0.210 0.210 0.283 0.000 -0.000 -0.000 3/14256 700.0 0.207 0.207 0.279 0.000 -0.000 -0.000 3/14256 710.0 0.204 0.204 0.275 0.000 -0.000 -0.000 3/14256 720.0 0.201 0.201 0.271 0.000 -0.000 -0.000 3/14256 730.0 0.199 0.199 0.268 0.000 -0.000 -0.000 3/14256 740.0 0.196 0.196 0.264 0.000 -0.000 -0.000 3/14256 750.0 0.193 0.193 0.260 0.000 -0.000 -0.000 3/14256 760.0 0.191 0.191 0.257 0.000 -0.000 -0.000 3/14256 770.0 0.188 0.188 0.254 0.000 -0.000 -0.000 3/14256 780.0 0.186 0.186 0.250 0.000 -0.000 -0.000 3/14256 790.0 0.183 0.183 0.247 0.000 -0.000 -0.000 3/14256 800.0 0.181 0.181 0.244 0.000 -0.000 -0.000 3/14256 810.0 0.179 0.179 0.241 0.000 -0.000 -0.000 3/14256 820.0 0.177 0.177 0.238 0.000 -0.000 -0.000 3/14256 830.0 0.175 0.175 0.235 0.000 -0.000 -0.000 3/14256 840.0 0.172 0.172 0.232 0.000 -0.000 -0.000 3/14256 850.0 0.170 0.170 0.230 0.000 -0.000 -0.000 3/14256 860.0 0.168 0.168 0.227 0.000 -0.000 -0.000 3/14256 870.0 0.167 0.167 0.224 0.000 -0.000 -0.000 3/14256 880.0 0.165 0.165 0.222 0.000 -0.000 -0.000 3/14256 890.0 0.163 0.163 0.219 0.000 -0.000 -0.000 3/14256 900.0 0.161 0.161 0.217 0.000 -0.000 -0.000 3/14256 910.0 0.159 0.159 0.215 0.000 -0.000 -0.000 3/14256 920.0 0.157 0.157 0.212 0.000 -0.000 -0.000 3/14256 930.0 0.156 0.156 0.210 0.000 -0.000 -0.000 3/14256 940.0 0.154 0.154 0.208 0.000 -0.000 -0.000 3/14256 950.0 0.152 0.152 0.206 0.000 -0.000 -0.000 3/14256 960.0 0.151 0.151 0.203 0.000 -0.000 -0.000 3/14256 970.0 0.149 0.149 0.201 0.000 -0.000 -0.000 3/14256 980.0 0.148 0.148 0.199 0.000 -0.000 -0.000 3/14256 990.0 0.146 0.146 0.197 0.000 -0.000 -0.000 3/14256 1000.0 0.145 0.145 0.195 0.000 -0.000 -0.000 3/14256 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:20:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|