----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:07:04]------------------------- 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: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.919695430000000 2.919695430000000 5.756569695000000 b 2.919695430000000 -2.919695430000000 5.756569695000000 c 2.919695430000000 2.919695430000000 -5.756569695000000 Atomic positions (fractional): *1 Se 0.08874815580951 0.58185710547966 0.94906010719303 78.960 2 Se 0.86031195138352 0.91125184419049 0.49310894967015 78.960 3 Se 0.41814289452034 0.36720300171337 0.50689105032985 78.960 4 Se 0.63279699828663 0.13968804861648 0.05093989280697 78.960 *5 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 *6 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 *7 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.839390860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.839390860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.513139389999999 Atomic positions (fractional): *1 Se 0.22108452843159 0.72797557876144 0.36077257704807 78.960 > 1 2 Se 0.77202442123856 0.72108452843159 0.13922742295193 78.960 > 2 3 Se 0.22797557876144 0.27891547156841 0.13922742295193 78.960 > 3 4 Se 0.77891547156841 0.27202442123856 0.36077257704807 78.960 > 4 5 Se 0.72108452843159 0.22797557876144 0.86077257704807 78.960 > 1 6 Se 0.27202442123856 0.22108452843159 0.63922742295193 78.960 > 2 7 Se 0.72797557876144 0.77891547156841 0.63922742295193 78.960 > 3 8 Se 0.27891547156841 0.77202442123856 0.86077257704807 78.960 > 4 *9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 5 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 5 *11 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 6 *12 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 7 13 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 6 14 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.678781720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.678781720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 23.026278779999998 Atomic positions (fractional): *1 Se 0.11054226421579 0.36398778938072 0.18038628852404 78.960 > 1 2 Se 0.61054226421579 0.36398778938072 0.18038628852404 78.960 > 1 3 Se 0.11054226421579 0.86398778938072 0.18038628852404 78.960 > 1 4 Se 0.61054226421579 0.86398778938072 0.18038628852404 78.960 > 1 5 Se 0.11054226421579 0.36398778938072 0.68038628852404 78.960 > 1 6 Se 0.61054226421579 0.36398778938072 0.68038628852404 78.960 > 1 7 Se 0.11054226421579 0.86398778938072 0.68038628852404 78.960 > 1 8 Se 0.61054226421579 0.86398778938072 0.68038628852404 78.960 > 1 9 Se 0.38601221061928 0.36054226421579 0.06961371147596 78.960 > 2 10 Se 0.88601221061928 0.36054226421579 0.06961371147596 78.960 > 2 11 Se 0.38601221061928 0.86054226421579 0.06961371147596 78.960 > 2 12 Se 0.88601221061928 0.86054226421579 0.06961371147596 78.960 > 2 13 Se 0.38601221061928 0.36054226421579 0.56961371147596 78.960 > 2 14 Se 0.88601221061928 0.36054226421579 0.56961371147596 78.960 > 2 15 Se 0.38601221061928 0.86054226421579 0.56961371147596 78.960 > 2 16 Se 0.88601221061928 0.86054226421579 0.56961371147596 78.960 > 2 17 Se 0.11398778938072 0.13945773578421 0.06961371147596 78.960 > 3 18 Se 0.61398778938072 0.13945773578421 0.06961371147596 78.960 > 3 19 Se 0.11398778938072 0.63945773578421 0.06961371147596 78.960 > 3 20 Se 0.61398778938072 0.63945773578421 0.06961371147596 78.960 > 3 21 Se 0.11398778938072 0.13945773578421 0.56961371147596 78.960 > 3 22 Se 0.61398778938072 0.13945773578421 0.56961371147596 78.960 > 3 23 Se 0.11398778938072 0.63945773578421 0.56961371147596 78.960 > 3 24 Se 0.61398778938072 0.63945773578421 0.56961371147596 78.960 > 3 25 Se 0.38945773578421 0.13601221061928 0.18038628852404 78.960 > 4 26 Se 0.88945773578421 0.13601221061928 0.18038628852404 78.960 > 4 27 Se 0.38945773578421 0.63601221061928 0.18038628852404 78.960 > 4 28 Se 0.88945773578421 0.63601221061928 0.18038628852404 78.960 > 4 29 Se 0.38945773578421 0.13601221061928 0.68038628852404 78.960 > 4 30 Se 0.88945773578421 0.13601221061928 0.68038628852404 78.960 > 4 31 Se 0.38945773578421 0.63601221061928 0.68038628852404 78.960 > 4 32 Se 0.88945773578421 0.63601221061928 0.68038628852404 78.960 > 4 33 Se 0.36054226421579 0.11398778938072 0.43038628852404 78.960 > 1 34 Se 0.86054226421579 0.11398778938072 0.43038628852404 78.960 > 1 35 Se 0.36054226421579 0.61398778938072 0.43038628852404 78.960 > 1 36 Se 0.86054226421579 0.61398778938072 0.43038628852404 78.960 > 1 37 Se 0.36054226421579 0.11398778938072 0.93038628852404 78.960 > 1 38 Se 0.86054226421579 0.11398778938072 0.93038628852404 78.960 > 1 39 Se 0.36054226421579 0.61398778938072 0.93038628852404 78.960 > 1 40 Se 0.86054226421579 0.61398778938072 0.93038628852404 78.960 > 1 41 Se 0.13601221061928 0.11054226421579 0.31961371147596 78.960 > 2 42 Se 0.63601221061928 0.11054226421579 0.31961371147596 78.960 > 2 43 Se 0.13601221061928 0.61054226421579 0.31961371147596 78.960 > 2 44 Se 0.63601221061928 0.61054226421579 0.31961371147596 78.960 > 2 45 Se 0.13601221061928 0.11054226421579 0.81961371147596 78.960 > 2 46 Se 0.63601221061928 0.11054226421579 0.81961371147596 78.960 > 2 47 Se 0.13601221061928 0.61054226421579 0.81961371147596 78.960 > 2 48 Se 0.63601221061928 0.61054226421579 0.81961371147596 78.960 > 2 49 Se 0.36398778938072 0.38945773578421 0.31961371147596 78.960 > 3 50 Se 0.86398778938072 0.38945773578421 0.31961371147596 78.960 > 3 51 Se 0.36398778938072 0.88945773578421 0.31961371147596 78.960 > 3 52 Se 0.86398778938072 0.88945773578421 0.31961371147596 78.960 > 3 53 Se 0.36398778938072 0.38945773578421 0.81961371147596 78.960 > 3 54 Se 0.86398778938072 0.38945773578421 0.81961371147596 78.960 > 3 55 Se 0.36398778938072 0.88945773578421 0.81961371147596 78.960 > 3 56 Se 0.86398778938072 0.88945773578421 0.81961371147596 78.960 > 3 57 Se 0.13945773578421 0.38601221061928 0.43038628852404 78.960 > 4 58 Se 0.63945773578421 0.38601221061928 0.43038628852404 78.960 > 4 59 Se 0.13945773578421 0.88601221061928 0.43038628852404 78.960 > 4 60 Se 0.63945773578421 0.88601221061928 0.43038628852404 78.960 > 4 61 Se 0.13945773578421 0.38601221061928 0.93038628852404 78.960 > 4 62 Se 0.63945773578421 0.38601221061928 0.93038628852404 78.960 > 4 63 Se 0.13945773578421 0.88601221061928 0.93038628852404 78.960 > 4 64 Se 0.63945773578421 0.88601221061928 0.93038628852404 78.960 > 4 *65 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 5 66 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 5 67 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 5 68 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 5 69 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 5 70 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 5 71 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 5 72 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 5 73 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 5 74 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 5 75 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 5 76 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 5 77 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 5 78 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 5 79 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 5 80 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 5 *81 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 > 6 82 In 0.75000000000000 0.25000000000000 0.00000000000000 114.818 > 6 83 In 0.25000000000000 0.75000000000000 0.00000000000000 114.818 > 6 84 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 > 6 85 In 0.25000000000000 0.25000000000000 0.50000000000000 114.818 > 6 86 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 > 6 87 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 > 6 88 In 0.75000000000000 0.75000000000000 0.50000000000000 114.818 > 6 *89 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 7 90 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 7 91 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 7 92 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 7 93 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 7 94 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 7 95 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 7 96 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 7 97 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 6 98 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 6 99 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 6 100 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 6 101 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 6 102 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 6 103 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 6 104 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 6 105 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 7 106 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 7 107 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 7 108 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 7 109 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 7 110 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 7 111 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 7 112 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4932632 -0.0000004 0.0000000 0.0000004 9.4932632 0.0000000 0.0000000 0.0000000 8.3221360 -------------------------- Born effective charges -------------------------- 1 Se -2.0766433 0.4368942 0.4848286 0.3955905 -1.7875542 0.3811771 0.4778258 0.4536882 -1.9860789 2 Se -1.7875542 -0.3955905 0.3811771 -0.4368942 -2.0766433 -0.4848286 0.4536882 -0.4778258 -1.9860789 3 Se -1.7875542 -0.3955905 -0.3811771 -0.4368942 -2.0766433 0.4848286 -0.4536882 0.4778258 -1.9860789 4 Se -2.0766433 0.4368942 -0.4848286 0.3955905 -1.7875542 -0.3811771 -0.4778258 -0.4536882 -1.9860789 5 Cd 2.3289638 0.3789946 0.0000000 -0.3789946 2.3289638 0.0000000 -0.0000000 0.0000000 2.1287334 6 In 2.7448535 -0.6556239 0.0000000 0.6556239 2.7448535 0.0000000 -0.0000000 0.0000000 2.8769430 7 In 2.6545776 0.1940219 0.0000000 -0.1940219 2.6545776 0.0000000 -0.0000000 0.0000000 2.9386391 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.913 Solver_block: 200 / 240 - Time: 0.943 Solver_block: 240 / 240 - Time: 0.428 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.308 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), 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 05:07:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:07:18]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.919695430000000 2.919695430000000 5.756569695000000 b 2.919695430000000 -2.919695430000000 5.756569695000000 c 2.919695430000000 2.919695430000000 -5.756569695000000 Atomic positions (fractional): 1 Se 0.08874815580951 0.58185710547966 0.94906010719303 78.960 2 Se 0.86031195138352 0.91125184419049 0.49310894967015 78.960 3 Se 0.41814289452034 0.36720300171337 0.50689105032985 78.960 4 Se 0.63279699828663 0.13968804861648 0.05093989280697 78.960 5 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 6 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 7 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.678781720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.678781720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 23.026278779999998 Atomic positions (fractional): 1 Se 0.11054226421579 0.36398778938072 0.18038628852404 78.960 > 1 2 Se 0.61054226421579 0.36398778938072 0.18038628852404 78.960 > 1 3 Se 0.11054226421579 0.86398778938072 0.18038628852404 78.960 > 1 4 Se 0.61054226421579 0.86398778938072 0.18038628852404 78.960 > 1 5 Se 0.11054226421579 0.36398778938072 0.68038628852404 78.960 > 1 6 Se 0.61054226421579 0.36398778938072 0.68038628852404 78.960 > 1 7 Se 0.11054226421579 0.86398778938072 0.68038628852404 78.960 > 1 8 Se 0.61054226421579 0.86398778938072 0.68038628852404 78.960 > 1 9 Se 0.38601221061928 0.36054226421579 0.06961371147596 78.960 > 9 10 Se 0.88601221061928 0.36054226421579 0.06961371147596 78.960 > 9 11 Se 0.38601221061928 0.86054226421579 0.06961371147596 78.960 > 9 12 Se 0.88601221061928 0.86054226421579 0.06961371147596 78.960 > 9 13 Se 0.38601221061928 0.36054226421579 0.56961371147596 78.960 > 9 14 Se 0.88601221061928 0.36054226421579 0.56961371147596 78.960 > 9 15 Se 0.38601221061928 0.86054226421579 0.56961371147596 78.960 > 9 16 Se 0.88601221061928 0.86054226421579 0.56961371147596 78.960 > 9 17 Se 0.11398778938072 0.13945773578421 0.06961371147596 78.960 > 17 18 Se 0.61398778938072 0.13945773578421 0.06961371147596 78.960 > 17 19 Se 0.11398778938072 0.63945773578421 0.06961371147596 78.960 > 17 20 Se 0.61398778938072 0.63945773578421 0.06961371147596 78.960 > 17 21 Se 0.11398778938072 0.13945773578421 0.56961371147596 78.960 > 17 22 Se 0.61398778938072 0.13945773578421 0.56961371147596 78.960 > 17 23 Se 0.11398778938072 0.63945773578421 0.56961371147596 78.960 > 17 24 Se 0.61398778938072 0.63945773578421 0.56961371147596 78.960 > 17 25 Se 0.38945773578421 0.13601221061928 0.18038628852404 78.960 > 25 26 Se 0.88945773578421 0.13601221061928 0.18038628852404 78.960 > 25 27 Se 0.38945773578421 0.63601221061928 0.18038628852404 78.960 > 25 28 Se 0.88945773578421 0.63601221061928 0.18038628852404 78.960 > 25 29 Se 0.38945773578421 0.13601221061928 0.68038628852404 78.960 > 25 30 Se 0.88945773578421 0.13601221061928 0.68038628852404 78.960 > 25 31 Se 0.38945773578421 0.63601221061928 0.68038628852404 78.960 > 25 32 Se 0.88945773578421 0.63601221061928 0.68038628852404 78.960 > 25 33 Se 0.36054226421579 0.11398778938072 0.43038628852404 78.960 > 1 34 Se 0.86054226421579 0.11398778938072 0.43038628852404 78.960 > 1 35 Se 0.36054226421579 0.61398778938072 0.43038628852404 78.960 > 1 36 Se 0.86054226421579 0.61398778938072 0.43038628852404 78.960 > 1 37 Se 0.36054226421579 0.11398778938072 0.93038628852404 78.960 > 1 38 Se 0.86054226421579 0.11398778938072 0.93038628852404 78.960 > 1 39 Se 0.36054226421579 0.61398778938072 0.93038628852404 78.960 > 1 40 Se 0.86054226421579 0.61398778938072 0.93038628852404 78.960 > 1 41 Se 0.13601221061928 0.11054226421579 0.31961371147596 78.960 > 9 42 Se 0.63601221061928 0.11054226421579 0.31961371147596 78.960 > 9 43 Se 0.13601221061928 0.61054226421579 0.31961371147596 78.960 > 9 44 Se 0.63601221061928 0.61054226421579 0.31961371147596 78.960 > 9 45 Se 0.13601221061928 0.11054226421579 0.81961371147596 78.960 > 9 46 Se 0.63601221061928 0.11054226421579 0.81961371147596 78.960 > 9 47 Se 0.13601221061928 0.61054226421579 0.81961371147596 78.960 > 9 48 Se 0.63601221061928 0.61054226421579 0.81961371147596 78.960 > 9 49 Se 0.36398778938072 0.38945773578421 0.31961371147596 78.960 > 17 50 Se 0.86398778938072 0.38945773578421 0.31961371147596 78.960 > 17 51 Se 0.36398778938072 0.88945773578421 0.31961371147596 78.960 > 17 52 Se 0.86398778938072 0.88945773578421 0.31961371147596 78.960 > 17 53 Se 0.36398778938072 0.38945773578421 0.81961371147596 78.960 > 17 54 Se 0.86398778938072 0.38945773578421 0.81961371147596 78.960 > 17 55 Se 0.36398778938072 0.88945773578421 0.81961371147596 78.960 > 17 56 Se 0.86398778938072 0.88945773578421 0.81961371147596 78.960 > 17 57 Se 0.13945773578421 0.38601221061928 0.43038628852404 78.960 > 25 58 Se 0.63945773578421 0.38601221061928 0.43038628852404 78.960 > 25 59 Se 0.13945773578421 0.88601221061928 0.43038628852404 78.960 > 25 60 Se 0.63945773578421 0.88601221061928 0.43038628852404 78.960 > 25 61 Se 0.13945773578421 0.38601221061928 0.93038628852404 78.960 > 25 62 Se 0.63945773578421 0.38601221061928 0.93038628852404 78.960 > 25 63 Se 0.13945773578421 0.88601221061928 0.93038628852404 78.960 > 25 64 Se 0.63945773578421 0.88601221061928 0.93038628852404 78.960 > 25 65 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 65 66 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 65 67 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 65 68 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 65 69 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 65 70 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 65 71 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 65 72 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 65 73 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 65 74 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 65 75 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 65 76 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 65 77 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 65 78 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 65 79 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 65 80 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 65 81 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 > 81 82 In 0.75000000000000 0.25000000000000 0.00000000000000 114.818 > 81 83 In 0.25000000000000 0.75000000000000 0.00000000000000 114.818 > 81 84 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 > 81 85 In 0.25000000000000 0.25000000000000 0.50000000000000 114.818 > 81 86 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 > 81 87 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 > 81 88 In 0.75000000000000 0.75000000000000 0.50000000000000 114.818 > 81 89 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 89 90 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 89 91 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 89 92 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 89 93 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 89 94 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 89 95 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 89 96 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 89 97 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 81 98 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 81 99 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 81 100 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 81 101 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 81 102 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 81 103 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 81 104 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 81 105 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 89 106 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 89 107 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 89 108 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 89 109 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 89 110 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 89 111 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 89 112 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4932632 -0.0000004 0.0000000 0.0000004 9.4932632 0.0000000 0.0000000 0.0000000 8.3221360 -------------------------- Born effective charges -------------------------- 1 Se -2.0766433 0.4368942 0.4848286 0.3955905 -1.7875542 0.3811771 0.4778258 0.4536882 -1.9860789 2 Se -1.7875542 -0.3955905 0.3811771 -0.4368942 -2.0766433 -0.4848286 0.4536882 -0.4778258 -1.9860789 3 Se -1.7875542 -0.3955905 -0.3811771 -0.4368942 -2.0766433 0.4848286 -0.4536882 0.4778258 -1.9860789 4 Se -2.0766433 0.4368942 -0.4848286 0.3955905 -1.7875542 -0.3811771 -0.4778258 -0.4536882 -1.9860789 5 Cd 2.3289638 0.3789946 0.0000000 -0.3789946 2.3289638 0.0000000 -0.0000000 0.0000000 2.1287334 6 In 2.7448535 -0.6556239 0.0000000 0.6556239 2.7448535 0.0000000 -0.0000000 0.0000000 2.8769430 7 In 2.6545776 0.1940219 0.0000000 -0.1940219 2.6545776 0.0000000 -0.0000000 0.0000000 2.9386391 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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[ 89, 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: 0.00000015 (xzx) 0.00000015 (xzx) 0.00000015 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000005 (yx) -0.00000005 (yx) 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 05:07:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:07:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.919695430000000 2.919695430000000 5.756569695000000 b 2.919695430000000 -2.919695430000000 5.756569695000000 c 2.919695430000000 2.919695430000000 -5.756569695000000 Atomic positions (fractional): 1 Se 0.08874815580951 0.58185710547966 0.94906010719303 78.960 2 Se 0.86031195138352 0.91125184419049 0.49310894967015 78.960 3 Se 0.41814289452034 0.36720300171337 0.50689105032985 78.960 4 Se 0.63279699828663 0.13968804861648 0.05093989280697 78.960 5 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 6 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 7 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.678781720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.678781720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 23.026278779999998 Atomic positions (fractional): 1 Se 0.11054226421579 0.36398778938072 0.18038628852404 78.960 > 1 2 Se 0.61054226421579 0.36398778938072 0.18038628852404 78.960 > 1 3 Se 0.11054226421579 0.86398778938072 0.18038628852404 78.960 > 1 4 Se 0.61054226421579 0.86398778938072 0.18038628852404 78.960 > 1 5 Se 0.11054226421579 0.36398778938072 0.68038628852404 78.960 > 1 6 Se 0.61054226421579 0.36398778938072 0.68038628852404 78.960 > 1 7 Se 0.11054226421579 0.86398778938072 0.68038628852404 78.960 > 1 8 Se 0.61054226421579 0.86398778938072 0.68038628852404 78.960 > 1 9 Se 0.38601221061928 0.36054226421579 0.06961371147596 78.960 > 9 10 Se 0.88601221061928 0.36054226421579 0.06961371147596 78.960 > 9 11 Se 0.38601221061928 0.86054226421579 0.06961371147596 78.960 > 9 12 Se 0.88601221061928 0.86054226421579 0.06961371147596 78.960 > 9 13 Se 0.38601221061928 0.36054226421579 0.56961371147596 78.960 > 9 14 Se 0.88601221061928 0.36054226421579 0.56961371147596 78.960 > 9 15 Se 0.38601221061928 0.86054226421579 0.56961371147596 78.960 > 9 16 Se 0.88601221061928 0.86054226421579 0.56961371147596 78.960 > 9 17 Se 0.11398778938072 0.13945773578421 0.06961371147596 78.960 > 17 18 Se 0.61398778938072 0.13945773578421 0.06961371147596 78.960 > 17 19 Se 0.11398778938072 0.63945773578421 0.06961371147596 78.960 > 17 20 Se 0.61398778938072 0.63945773578421 0.06961371147596 78.960 > 17 21 Se 0.11398778938072 0.13945773578421 0.56961371147596 78.960 > 17 22 Se 0.61398778938072 0.13945773578421 0.56961371147596 78.960 > 17 23 Se 0.11398778938072 0.63945773578421 0.56961371147596 78.960 > 17 24 Se 0.61398778938072 0.63945773578421 0.56961371147596 78.960 > 17 25 Se 0.38945773578421 0.13601221061928 0.18038628852404 78.960 > 25 26 Se 0.88945773578421 0.13601221061928 0.18038628852404 78.960 > 25 27 Se 0.38945773578421 0.63601221061928 0.18038628852404 78.960 > 25 28 Se 0.88945773578421 0.63601221061928 0.18038628852404 78.960 > 25 29 Se 0.38945773578421 0.13601221061928 0.68038628852404 78.960 > 25 30 Se 0.88945773578421 0.13601221061928 0.68038628852404 78.960 > 25 31 Se 0.38945773578421 0.63601221061928 0.68038628852404 78.960 > 25 32 Se 0.88945773578421 0.63601221061928 0.68038628852404 78.960 > 25 33 Se 0.36054226421579 0.11398778938072 0.43038628852404 78.960 > 1 34 Se 0.86054226421579 0.11398778938072 0.43038628852404 78.960 > 1 35 Se 0.36054226421579 0.61398778938072 0.43038628852404 78.960 > 1 36 Se 0.86054226421579 0.61398778938072 0.43038628852404 78.960 > 1 37 Se 0.36054226421579 0.11398778938072 0.93038628852404 78.960 > 1 38 Se 0.86054226421579 0.11398778938072 0.93038628852404 78.960 > 1 39 Se 0.36054226421579 0.61398778938072 0.93038628852404 78.960 > 1 40 Se 0.86054226421579 0.61398778938072 0.93038628852404 78.960 > 1 41 Se 0.13601221061928 0.11054226421579 0.31961371147596 78.960 > 9 42 Se 0.63601221061928 0.11054226421579 0.31961371147596 78.960 > 9 43 Se 0.13601221061928 0.61054226421579 0.31961371147596 78.960 > 9 44 Se 0.63601221061928 0.61054226421579 0.31961371147596 78.960 > 9 45 Se 0.13601221061928 0.11054226421579 0.81961371147596 78.960 > 9 46 Se 0.63601221061928 0.11054226421579 0.81961371147596 78.960 > 9 47 Se 0.13601221061928 0.61054226421579 0.81961371147596 78.960 > 9 48 Se 0.63601221061928 0.61054226421579 0.81961371147596 78.960 > 9 49 Se 0.36398778938072 0.38945773578421 0.31961371147596 78.960 > 17 50 Se 0.86398778938072 0.38945773578421 0.31961371147596 78.960 > 17 51 Se 0.36398778938072 0.88945773578421 0.31961371147596 78.960 > 17 52 Se 0.86398778938072 0.88945773578421 0.31961371147596 78.960 > 17 53 Se 0.36398778938072 0.38945773578421 0.81961371147596 78.960 > 17 54 Se 0.86398778938072 0.38945773578421 0.81961371147596 78.960 > 17 55 Se 0.36398778938072 0.88945773578421 0.81961371147596 78.960 > 17 56 Se 0.86398778938072 0.88945773578421 0.81961371147596 78.960 > 17 57 Se 0.13945773578421 0.38601221061928 0.43038628852404 78.960 > 25 58 Se 0.63945773578421 0.38601221061928 0.43038628852404 78.960 > 25 59 Se 0.13945773578421 0.88601221061928 0.43038628852404 78.960 > 25 60 Se 0.63945773578421 0.88601221061928 0.43038628852404 78.960 > 25 61 Se 0.13945773578421 0.38601221061928 0.93038628852404 78.960 > 25 62 Se 0.63945773578421 0.38601221061928 0.93038628852404 78.960 > 25 63 Se 0.13945773578421 0.88601221061928 0.93038628852404 78.960 > 25 64 Se 0.63945773578421 0.88601221061928 0.93038628852404 78.960 > 25 65 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 65 66 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 65 67 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 65 68 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 65 69 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 65 70 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 65 71 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 65 72 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 65 73 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 65 74 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 65 75 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 65 76 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 65 77 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 65 78 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 65 79 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 65 80 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 65 81 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 > 81 82 In 0.75000000000000 0.25000000000000 0.00000000000000 114.818 > 81 83 In 0.25000000000000 0.75000000000000 0.00000000000000 114.818 > 81 84 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 > 81 85 In 0.25000000000000 0.25000000000000 0.50000000000000 114.818 > 81 86 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 > 81 87 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 > 81 88 In 0.75000000000000 0.75000000000000 0.50000000000000 114.818 > 81 89 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 89 90 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 89 91 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 89 92 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 89 93 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 89 94 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 89 95 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 89 96 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 89 97 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 81 98 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 81 99 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 81 100 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 81 101 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 81 102 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 81 103 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 81 104 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 81 105 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 89 106 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 89 107 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 89 108 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 89 109 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 89 110 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 89 111 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 89 112 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4932632 -0.0000004 0.0000000 0.0000004 9.4932632 0.0000000 0.0000000 0.0000000 8.3221360 -------------------------- Born effective charges -------------------------- 1 Se -2.0766433 0.4368942 0.4848286 0.3955905 -1.7875542 0.3811771 0.4778258 0.4536882 -1.9860789 2 Se -1.7875542 -0.3955905 0.3811771 -0.4368942 -2.0766433 -0.4848286 0.4536882 -0.4778258 -1.9860789 3 Se -1.7875542 -0.3955905 -0.3811771 -0.4368942 -2.0766433 0.4848286 -0.4536882 0.4778258 -1.9860789 4 Se -2.0766433 0.4368942 -0.4848286 0.3955905 -1.7875542 -0.3811771 -0.4778258 -0.4536882 -1.9860789 5 Cd 2.3289638 0.3789946 0.0000000 -0.3789946 2.3289638 0.0000000 -0.0000000 0.0000000 2.1287334 6 In 2.7448535 -0.6556239 0.0000000 0.6556239 2.7448535 0.0000000 -0.0000000 0.0000000 2.8769430 7 In 2.6545776 0.1940219 0.0000000 -0.1940219 2.6545776 0.0000000 -0.0000000 0.0000000 2.9386391 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000015 (xzx) 0.00000015 (xzx) 0.00000015 (xxz) 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 ... Generalized regular grid: [ 1 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 0 ] 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: 0.71, Number of G-points: 297, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 105 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 1.708 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 -0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 -0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 -0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 -0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.323 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 -0.000 0.000) 0.000 5.437 ( 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 6.159 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 -0.000 0.000) 0.000 6.460 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 10.629 10.209 -0.000) 14.738 0.589 ( 15.036 14.896 -0.000) 21.166 0.794 ( 18.596 19.035 -0.000) 26.610 1.697 ( -3.024 0.996 -0.000) 3.183 1.754 ( 1.484 -3.322 0.000) 3.639 1.843 ( 0.397 1.195 -0.000) 1.259 2.156 ( -4.006 -1.896 0.000) 4.432 2.160 ( -1.668 -3.644 0.000) 4.008 2.765 ( 0.629 0.526 -0.000) 0.820 3.830 ( 0.583 0.645 -0.000) 0.870 4.809 ( -1.421 -4.099 0.000) 4.338 4.890 ( -3.962 -1.898 0.000) 4.393 5.188 ( 3.132 2.508 -0.000) 4.012 5.292 ( -1.916 -1.076 0.000) 2.197 5.404 ( -2.177 0.599 -0.000) 2.258 5.435 ( 1.652 -0.732 0.000) 1.807 5.844 ( 1.769 1.579 -0.000) 2.371 6.138 ( 3.250 1.525 -0.000) 3.590 6.165 ( -0.386 1.023 -0.000) 1.093 6.427 ( -1.930 -1.070 0.000) 2.207 6.495 ( -0.313 -0.801 0.000) 0.860 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 7.449 6.668 -0.000) 9.997 1.116 ( 11.890 12.402 -0.000) 17.181 1.346 ( 8.086 9.678 -0.000) 12.611 1.565 ( -5.653 -5.197 0.000) 7.679 1.696 ( -2.813 -0.251 0.000) 2.824 1.838 ( -0.972 -6.288 0.000) 6.363 2.016 ( -4.593 -3.095 0.000) 5.539 2.089 ( 0.778 0.478 -0.000) 0.913 2.800 ( 1.268 1.293 -0.000) 1.811 3.901 ( 3.283 3.642 -0.000) 4.903 4.704 ( 0.511 -4.377 0.000) 4.407 4.801 ( -3.663 -0.197 0.000) 3.668 5.180 ( -3.250 -2.654 0.000) 4.196 5.276 ( 0.473 0.150 -0.000) 0.497 5.410 ( -0.847 3.513 -0.000) 3.613 5.466 ( 2.657 -0.464 -0.000) 2.698 5.906 ( 2.147 0.405 -0.000) 2.185 6.178 ( -0.781 1.311 -0.000) 1.527 6.203 ( 0.607 -0.492 0.000) 0.781 6.370 ( -0.861 -1.563 0.000) 1.785 6.465 ( -0.994 -0.093 0.000) 0.999 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 2.259 0.641 -0.000) 2.348 1.337 ( -7.818 -0.045 0.000) 7.818 1.407 ( 0.423 -0.714 0.000) 0.830 1.513 ( 0.306 -0.304 0.000) 0.431 1.564 ( -4.532 -9.682 0.000) 10.690 1.654 ( -2.392 1.407 -0.000) 2.775 1.908 ( 0.151 -2.717 0.000) 2.721 2.192 ( 3.316 3.293 -0.000) 4.673 2.866 ( 1.999 2.321 -0.000) 3.063 4.095 ( 6.009 6.779 -0.000) 9.059 4.682 ( 4.471 -4.002 0.000) 6.000 4.749 ( -3.046 2.189 -0.000) 3.751 5.033 ( -6.095 -3.005 0.000) 6.795 5.261 ( -0.693 -1.404 0.000) 1.566 5.488 ( 0.105 4.803 -0.000) 4.804 5.520 ( 3.491 0.019 -0.000) 3.491 5.920 ( 0.850 -2.461 0.000) 2.604 6.142 ( -2.601 -1.813 0.000) 3.170 6.176 ( -0.931 -0.072 0.000) 0.934 6.316 ( -1.421 -1.798 0.000) 2.292 6.490 ( 1.084 1.865 -0.000) 2.158 ======================= Grid point 4 (5/105) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -1.325 -1.874 0.000) 2.295 1.176 ( -5.325 -5.570 0.000) 7.706 1.301 ( -2.442 1.851 -0.000) 3.065 1.362 ( -1.225 -4.077 0.000) 4.257 1.445 ( -2.135 -1.528 0.000) 2.625 1.698 ( 0.366 0.341 -0.000) 0.500 1.928 ( 1.778 0.778 -0.000) 1.941 2.279 ( 1.201 1.045 -0.000) 1.592 2.941 ( 1.193 1.385 -0.000) 1.829 4.345 ( 5.292 6.413 -0.000) 8.315 4.635 ( -1.513 -3.991 0.000) 4.268 4.796 ( 5.649 -1.941 0.000) 5.973 4.874 ( -7.824 2.009 -0.000) 8.078 5.209 ( -0.875 -1.629 0.000) 1.849 5.572 ( 0.326 2.606 -0.000) 2.626 5.590 ( 2.296 0.876 -0.000) 2.457 5.851 ( -1.010 -2.916 0.000) 3.086 6.088 ( -0.744 -0.437 0.000) 0.863 6.140 ( -0.849 -1.050 0.000) 1.350 6.277 ( -0.662 -0.108 0.000) 0.670 6.538 ( 0.685 0.880 -0.000) 1.115 ======================= Grid point 9 (6/105) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -0.349 -13.230 -0.811) 13.260 0.872 ( 0.873 -12.303 -12.224) 17.365 1.205 ( -0.776 -16.500 -12.974) 21.004 1.648 ( -1.634 2.378 1.194) 3.123 1.750 ( 1.846 -0.512 2.249) 2.954 1.844 ( -0.056 -2.833 1.224) 3.087 2.075 ( 0.292 4.358 1.367) 4.577 2.188 ( -0.428 0.058 -0.503) 0.663 2.716 ( 0.148 1.477 2.814) 3.182 3.852 ( -0.115 -1.294 -1.261) 1.811 4.700 ( 1.490 7.880 2.521) 8.406 4.880 ( -1.317 0.552 0.275) 1.454 5.091 ( -0.293 -0.664 5.881) 5.926 5.269 ( 0.230 -2.043 -0.440) 2.103 5.456 ( -0.482 4.828 -5.857) 7.605 5.521 ( 0.705 1.984 -4.936) 5.366 5.939 ( 0.030 -4.649 -0.535) 4.680 6.137 ( -0.493 -2.032 -0.032) 2.092 6.214 ( 0.240 -2.541 -0.315) 2.571 6.328 ( 0.258 -1.369 3.626) 3.884 6.537 ( -0.227 4.309 -1.878) 4.706 ======================= Grid point 10 (7/105) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 8.561 -6.863 -8.643) 13.968 0.600 ( 6.100 -8.026 -11.987) 15.662 1.081 ( 15.266 -14.916 -15.688) 26.489 1.669 ( -0.114 2.919 2.533) 3.866 1.728 ( -1.950 -1.697 2.005) 3.272 1.825 ( 2.130 -1.198 1.896) 3.093 2.137 ( -3.063 2.392 1.379) 4.124 2.171 ( -1.118 1.787 -0.129) 2.112 2.742 ( -0.470 0.347 2.852) 2.911 3.846 ( 0.544 -0.476 -1.340) 1.523 4.799 ( -4.775 1.732 0.852) 5.150 4.863 ( -0.233 3.073 1.894) 3.617 5.079 ( 1.245 -0.916 6.399) 6.583 5.251 ( 1.901 -2.084 0.872) 2.952 5.520 ( -2.862 3.354 -6.565) 7.909 5.572 ( -3.137 2.248 -7.603) 8.527 5.859 ( 1.623 -1.194 -1.220) 2.356 6.136 ( 2.446 -2.988 0.511) 3.895 6.167 ( 0.714 -0.212 -0.258) 0.788 6.299 ( 2.842 -2.999 5.328) 6.742 6.592 ( -4.172 4.300 -3.462) 6.920 ======================= Grid point 12 (8/105) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 9.476 5.062 5.517) 12.077 1.048 ( 9.766 -2.538 -6.272) 11.881 1.404 ( -0.649 1.786 -6.759) 7.021 1.614 ( 2.024 -3.391 1.142) 4.111 1.722 ( -0.353 -2.509 -2.086) 3.282 1.930 ( 0.819 -0.985 -0.093) 1.284 2.016 ( 0.554 0.568 0.340) 0.863 2.149 ( 0.903 -3.326 -0.761) 3.530 2.720 ( -1.448 3.488 2.288) 4.416 3.922 ( 4.204 2.597 -1.339) 5.119 4.584 ( -7.667 2.856 3.176) 8.777 4.821 ( 0.103 -3.363 0.641) 3.425 5.081 ( -0.674 -1.168 3.002) 3.291 5.312 ( -0.319 0.568 -2.609) 2.689 5.381 ( -2.443 1.745 -2.679) 4.023 5.528 ( 0.673 0.930 -1.749) 2.092 6.015 ( 5.365 -2.138 0.378) 5.788 6.161 ( 0.812 -0.008 0.260) 0.853 6.237 ( -0.460 -1.637 -0.364) 1.738 6.349 ( -0.094 1.426 -0.346) 1.470 6.456 ( -1.905 -1.540 0.790) 2.575 ======================= Grid point 13 (9/105) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -1.982 -1.809 -1.909) 3.294 1.200 ( 4.400 2.261 3.065) 5.819 1.432 ( 1.969 -2.969 -2.378) 4.283 1.546 ( 1.855 -4.628 0.031) 4.985 1.616 ( -2.226 -3.733 0.882) 4.435 1.790 ( -1.961 -7.681 -2.656) 8.360 2.006 ( -0.706 -3.828 -1.656) 4.230 2.181 ( 2.514 0.832 1.961) 3.295 2.800 ( -0.435 6.333 0.081) 6.349 4.108 ( 6.128 5.785 -1.456) 8.553 4.537 ( -6.234 5.968 3.654) 9.372 4.773 ( 0.940 -2.907 0.590) 3.111 5.004 ( -2.412 -3.481 -0.425) 4.257 5.286 ( 0.348 -1.737 0.039) 1.772 5.433 ( -0.292 4.593 -2.368) 5.175 5.572 ( 1.757 1.264 -0.154) 2.170 6.039 ( 2.575 -4.628 0.769) 5.351 6.144 ( -1.188 -2.099 -0.565) 2.477 6.190 ( 0.988 -1.062 -0.029) 1.451 6.320 ( -1.961 -2.160 0.115) 2.920 6.453 ( 0.067 2.477 0.081) 2.479 ======================= Grid point 14 (10/105) ======================= q-point: (-0.24 -0.01 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -1.450 -0.274 -4.083) 4.342 1.193 ( -4.060 -4.025 1.783) 5.988 1.337 ( 3.859 -3.362 0.101) 5.119 1.498 ( 5.416 -6.550 -0.111) 8.500 1.590 ( 1.372 -5.028 -2.714) 5.876 1.690 ( 0.785 0.077 -0.721) 1.069 1.926 ( -0.850 -1.906 -0.063) 2.088 2.208 ( 0.328 -0.290 4.226) 4.248 2.901 ( -1.626 5.112 -1.234) 5.504 4.324 ( 1.995 6.840 -0.415) 7.137 4.549 ( -4.418 5.432 2.386) 7.397 4.698 ( -3.496 -3.392 -0.696) 4.921 4.932 ( 2.825 -2.326 0.556) 3.701 5.260 ( 1.960 -3.421 0.477) 3.972 5.514 ( -0.710 3.981 -2.050) 4.534 5.638 ( 1.780 1.509 0.249) 2.347 5.939 ( -0.754 -5.044 -0.076) 5.101 6.110 ( 1.282 -2.077 -0.070) 2.442 6.173 ( 0.826 -2.770 0.371) 2.914 6.274 ( 0.157 -0.069 -0.206) 0.268 6.498 ( -0.874 2.474 0.109) 2.626 ======================= Grid point 15 (11/105) ======================= q-point: (-0.24 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 0.242 1.076 -4.517) 4.650 1.216 ( 6.468 5.108 0.513) 8.258 1.362 ( 3.008 -2.335 3.224) 4.989 1.480 ( 5.165 -6.276 -0.021) 8.128 1.569 ( 4.466 -2.381 -2.951) 5.859 1.714 ( 1.714 -0.217 -0.411) 1.776 1.905 ( 0.640 0.039 -1.601) 1.725 2.202 ( -0.282 -0.267 4.091) 4.110 2.907 ( -4.629 1.697 -1.025) 5.035 4.346 ( -7.066 -0.332 0.642) 7.103 4.500 ( -5.437 0.188 -0.190) 5.444 4.686 ( 2.464 4.342 -0.206) 4.997 4.989 ( 4.244 -0.523 2.052) 4.743 5.241 ( 2.426 -2.340 0.056) 3.371 5.520 ( -3.582 0.922 -1.441) 3.969 5.650 ( -1.036 -1.836 0.107) 2.111 5.905 ( 3.477 -0.638 -1.238) 3.746 6.110 ( 1.634 -0.504 -0.112) 1.714 6.166 ( 2.411 -0.788 0.425) 2.572 6.290 ( 1.185 -0.117 0.161) 1.201 6.504 ( -1.987 1.019 0.333) 2.258 ======================= Grid point 16 (12/105) ======================= q-point: (-0.24 -0.01 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 2.179 0.221 -2.700) 3.477 1.249 ( -4.417 -5.195 6.226) 9.234 1.504 ( 5.815 1.528 -2.699) 6.590 1.545 ( 6.195 -0.750 0.187) 6.243 1.568 ( 2.771 0.410 -1.747) 3.301 1.781 ( 5.740 0.034 1.357) 5.898 1.973 ( 3.967 1.518 -4.836) 6.436 2.177 ( -0.852 -1.477 1.520) 2.284 2.810 ( -6.059 -0.108 0.579) 6.087 4.130 ( -6.007 -6.505 -1.504) 8.982 4.457 ( -4.734 5.462 2.386) 7.612 4.803 ( 2.537 1.781 -0.334) 3.117 5.048 ( 2.809 -0.113 2.630) 3.850 5.271 ( 1.460 1.007 -1.279) 2.187 5.450 ( -4.283 0.612 -1.096) 4.464 5.566 ( -1.716 -2.923 -0.208) 3.396 5.974 ( 4.173 -1.656 -1.472) 4.725 6.162 ( 2.574 1.590 -0.170) 3.030 6.215 ( 2.462 0.264 -0.036) 2.476 6.302 ( -0.040 -0.152 0.440) 0.467 6.476 ( -1.299 0.020 0.768) 1.509 ======================= Grid point 17 (13/105) ======================= q-point: (-0.24 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -4.671 -8.596 5.621) 11.283 1.024 ( 2.204 -10.439 -5.461) 11.985 1.460 ( -3.969 -0.597 -8.351) 9.266 1.632 ( 4.718 -3.176 1.790) 5.962 1.720 ( 1.937 1.833 -0.754) 2.771 1.852 ( 1.995 -0.685 -0.999) 2.334 2.028 ( 0.181 -0.092 1.373) 1.388 2.164 ( 2.888 -0.674 -2.261) 3.729 2.719 ( -3.578 1.076 2.716) 4.619 3.931 ( -2.944 -4.534 -1.400) 5.584 4.533 ( -0.730 7.777 2.455) 8.188 4.860 ( 1.906 0.281 0.171) 1.934 5.089 ( 0.827 0.445 3.933) 4.043 5.302 ( -0.737 0.505 -2.663) 2.809 5.407 ( -2.326 2.378 -1.787) 3.775 5.505 ( -0.337 -0.926 -1.760) 2.017 5.987 ( 3.004 -3.875 -0.806) 4.969 6.201 ( -0.597 -1.059 -0.275) 1.246 6.246 ( 1.255 -2.373 -0.727) 2.781 6.304 ( -0.202 2.779 1.201) 3.034 6.479 ( 0.645 1.063 0.710) 1.432 ======================= Grid point 18 (14/105) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 0.082 -2.411 0.698) 2.511 1.326 ( 0.718 -1.896 -2.760) 3.425 1.531 ( -1.228 -0.355 -0.403) 1.340 1.710 ( 0.195 1.610 -0.574) 1.720 1.787 ( -1.432 -1.481 -1.600) 2.609 1.881 ( 2.377 -0.218 2.034) 3.136 2.024 ( -0.049 -1.842 -1.421) 2.327 2.216 ( -0.949 -0.411 0.255) 1.065 2.594 ( 0.351 0.311 1.556) 1.626 4.026 ( -0.307 -3.803 -1.852) 4.241 4.338 ( 0.466 5.340 1.698) 5.623 4.857 ( -0.474 0.157 0.192) 0.535 5.060 ( 0.230 -1.612 1.589) 2.275 5.337 ( 0.492 0.432 -1.383) 1.530 5.352 ( -0.595 2.149 0.167) 2.236 5.536 ( 0.352 0.812 -1.387) 1.645 6.114 ( 0.565 -3.486 -0.148) 3.535 6.186 ( -1.727 -0.238 0.822) 1.928 6.243 ( 0.199 1.623 -0.584) 1.736 6.341 ( 1.281 0.138 -1.084) 1.684 6.422 ( -0.511 0.266 1.228) 1.356 ======================= Grid point 19 (15/105) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 2.528 -4.823 -0.785) 5.502 1.220 ( -4.706 -6.446 -7.830) 11.181 1.491 ( -2.344 0.295 -0.523) 2.420 1.630 ( -3.317 -3.095 -3.606) 5.795 1.726 ( -3.045 0.540 2.164) 3.774 1.915 ( 0.001 1.845 1.508) 2.383 2.012 ( 2.504 -2.797 0.380) 3.773 2.176 ( -1.349 0.202 -1.576) 2.084 2.654 ( 4.398 -0.638 3.372) 5.579 3.967 ( 2.978 -4.399 -2.788) 5.999 4.509 ( 2.199 7.982 3.197) 8.875 4.808 ( -4.431 -0.654 0.761) 4.543 5.018 ( 0.067 -2.174 2.446) 3.273 5.362 ( 1.875 -0.417 -1.463) 2.415 5.422 ( -0.290 5.086 -1.340) 5.268 5.590 ( 1.336 2.395 -3.511) 4.455 6.003 ( -2.489 -4.648 0.572) 5.304 6.152 ( -0.194 -0.956 0.559) 1.125 6.250 ( -0.692 0.030 -0.875) 1.116 6.356 ( 0.332 -1.964 -0.153) 1.998 6.439 ( -0.890 3.666 0.574) 3.816 ======================= Grid point 20 (16/105) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 3.624 -2.586 -3.792) 5.848 1.016 ( 1.595 -3.924 -8.241) 9.266 1.494 ( -1.182 3.122 0.547) 3.383 1.586 ( 0.540 0.437 -2.423) 2.520 1.676 ( -1.147 -0.203 1.551) 1.940 1.933 ( -1.473 0.651 -0.427) 1.666 2.000 ( 0.404 -0.897 3.408) 3.547 2.184 ( 0.365 1.053 -4.097) 4.245 2.690 ( 3.091 -3.659 4.265) 6.413 3.962 ( 4.334 -3.907 -2.827) 6.484 4.634 ( -5.175 1.244 1.429) 5.511 4.729 ( 0.346 3.616 3.713) 5.195 4.999 ( 0.381 -0.227 1.906) 1.957 5.369 ( 0.951 -1.874 -1.745) 2.731 5.491 ( -2.091 2.967 -1.294) 3.854 5.623 ( -1.757 0.194 -3.893) 4.275 5.922 ( 1.049 -0.423 -0.569) 1.266 6.161 ( 1.369 1.060 0.586) 1.828 6.237 ( 0.314 -0.693 -1.164) 1.391 6.311 ( 0.119 -2.334 1.202) 2.628 6.480 ( -2.552 3.151 -0.023) 4.055 ======================= Grid point 21 (17/105) ======================= q-point: (-0.47 -0.03 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 4.320 -2.561 -0.743) 5.076 1.184 ( 6.333 5.368 -7.286) 11.046 1.550 ( 0.398 1.047 1.817) 2.134 1.645 ( 3.598 3.898 -3.940) 6.608 1.705 ( 0.119 3.527 1.445) 3.813 1.876 ( -2.631 -1.484 0.049) 3.021 2.007 ( 1.501 -0.541 -0.007) 1.595 2.213 ( 0.616 0.583 -2.062) 2.229 2.640 ( 0.609 -4.372 4.197) 6.091 3.978 ( 4.758 -3.358 -2.811) 6.466 4.482 ( -7.990 -0.909 1.852) 8.252 4.837 ( 0.953 2.958 2.161) 3.785 5.016 ( 0.930 0.691 2.251) 2.532 5.342 ( 0.934 -2.138 -0.902) 2.501 5.442 ( -4.891 -0.007 -1.215) 5.040 5.566 ( -2.204 -0.632 -3.517) 4.198 6.007 ( 3.835 2.420 -0.907) 4.624 6.202 ( 1.069 -0.716 0.396) 1.347 6.255 ( 1.924 -0.551 0.147) 2.007 6.294 ( -0.444 1.923 -0.723) 2.102 6.458 ( -2.800 0.482 1.135) 3.060 ======================= Grid point 23 (18/105) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -2.522 2.378 -1.567) 3.804 1.267 ( -2.524 -4.567 3.093) 6.066 1.564 ( -0.300 1.075 -1.541) 1.903 1.667 ( 2.115 -5.107 -0.184) 5.531 1.721 ( -2.546 -5.888 2.433) 6.861 1.817 ( 1.767 -2.995 -0.387) 3.499 2.047 ( -1.851 0.566 -0.024) 1.936 2.209 ( 0.995 -1.716 1.400) 2.428 2.654 ( -0.673 6.127 -1.740) 6.405 4.069 ( -3.584 4.002 1.838) 5.678 4.354 ( 4.309 2.164 -0.961) 4.917 4.843 ( 0.447 -1.800 -0.776) 2.011 5.041 ( -1.544 -1.759 -1.759) 2.928 5.331 ( 2.044 -0.834 1.727) 2.803 5.385 ( 0.621 3.183 -0.716) 3.321 5.543 ( 0.225 1.090 1.344) 1.745 6.076 ( -3.000 -2.989 1.059) 4.365 6.208 ( 0.971 -0.869 -0.050) 1.304 6.236 ( 2.306 0.074 -0.423) 2.345 6.310 ( -1.919 -1.694 0.908) 2.716 6.432 ( 0.494 0.746 -1.399) 1.660 ======================= Grid point 24 (19/105) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -3.927 4.044 -2.818) 6.302 1.096 ( -5.366 -2.888 5.718) 8.356 1.475 ( 0.416 -5.223 -0.850) 5.308 1.604 ( -1.537 -2.025 3.516) 4.339 1.653 ( 1.943 -1.804 -1.059) 2.855 1.839 ( 6.142 -4.433 0.986) 7.639 2.023 ( -0.709 0.471 -3.510) 3.612 2.182 ( 0.636 -2.335 3.884) 4.576 2.750 ( -2.968 6.425 -2.264) 7.431 4.065 ( -6.164 5.667 3.432) 9.049 4.515 ( 6.299 2.605 -1.890) 7.074 4.767 ( -2.518 -4.187 -3.079) 5.775 4.995 ( 0.554 -1.227 -1.366) 1.918 5.354 ( 2.450 -1.707 1.958) 3.571 5.465 ( 0.478 2.723 -0.530) 2.815 5.590 ( 1.413 1.701 3.107) 3.814 5.958 ( -2.547 -2.292 0.939) 3.553 6.180 ( -0.321 -2.148 -0.178) 2.179 6.237 ( 0.297 -2.467 1.135) 2.732 6.296 ( 1.374 1.121 -0.970) 2.021 6.453 ( 0.200 0.379 -0.797) 0.905 ======================= Grid point 25 (20/105) ======================= q-point: ( 0.53 -0.03 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -4.113 4.574 -2.827) 6.770 1.126 ( 4.030 6.157 6.518) 9.830 1.436 ( 3.129 -2.349 0.600) 3.958 1.583 ( 1.815 0.414 2.285) 2.947 1.669 ( 2.863 -1.529 -0.035) 3.246 1.859 ( 4.896 -4.633 -1.020) 6.818 2.039 ( 0.436 1.088 -3.806) 3.983 2.157 ( 0.746 -1.262 4.108) 4.362 2.757 ( -5.908 3.043 -1.809) 6.887 4.053 ( -5.931 5.455 3.439) 8.761 4.560 ( -2.857 -5.713 -3.695) 7.379 4.718 ( 4.351 1.706 -1.697) 4.972 5.010 ( 1.079 0.834 -0.861) 1.613 5.349 ( 2.409 -3.622 1.899) 4.747 5.461 ( -3.278 -0.148 -0.114) 3.284 5.612 ( -0.797 -0.960 3.348) 3.573 5.957 ( 2.069 2.955 -0.602) 3.657 6.150 ( 0.142 -0.097 -0.581) 0.606 6.225 ( 1.975 -1.602 1.370) 2.888 6.338 ( 1.922 -0.172 -0.715) 2.058 6.444 ( -1.306 -0.187 -0.130) 1.325 ======================= Grid point 26 (21/105) ======================= q-point: ( 0.53 -0.03 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -2.529 2.339 -1.153) 3.632 1.286 ( 4.089 0.702 3.014) 5.128 1.520 ( 1.146 3.366 1.094) 3.721 1.682 ( 3.915 -1.760 -0.675) 4.345 1.701 ( 5.203 2.314 4.020) 6.971 1.852 ( 3.472 -3.757 -3.741) 6.338 2.059 ( -1.216 0.968 -0.012) 1.555 2.184 ( 2.047 1.186 0.271) 2.381 2.661 ( -6.085 -0.018 -0.718) 6.127 4.058 ( -3.532 4.217 2.145) 5.904 4.371 ( -3.018 -5.600 -2.677) 6.902 4.826 ( 2.675 1.140 -0.160) 2.912 5.052 ( 1.037 0.863 -0.525) 1.448 5.325 ( 1.591 -2.203 0.788) 2.829 5.384 ( -3.456 -0.143 0.130) 3.462 5.554 ( -1.507 -1.326 1.398) 2.446 6.084 ( 3.153 2.917 -1.249) 4.473 6.170 ( 0.527 1.174 -0.339) 1.331 6.234 ( 1.191 -1.133 1.196) 2.032 6.347 ( 0.941 -1.933 -0.227) 2.161 6.421 ( -0.893 0.731 0.135) 1.162 ======================= Grid point 27 (22/105) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.257 10.451 -4.764) 11.489 1.079 ( -1.022 9.212 8.428) 12.528 1.391 ( 1.827 2.250 9.425) 9.861 1.664 ( 1.319 3.001 -0.981) 3.422 1.742 ( -0.447 0.896 2.699) 2.879 1.895 ( -2.694 2.469 -2.251) 4.292 2.026 ( 0.516 -0.475 -2.414) 2.513 2.193 ( 0.496 0.612 1.178) 1.417 2.682 ( -0.080 -2.298 -2.574) 3.451 3.900 ( 0.277 3.848 1.274) 4.063 4.541 ( -1.501 -8.550 -2.734) 9.101 4.867 ( 1.218 -0.733 -0.155) 1.430 5.094 ( 0.233 -0.211 -3.213) 3.228 5.295 ( -0.445 0.539 2.044) 2.160 5.377 ( 0.847 -3.330 3.155) 4.665 5.510 ( -0.754 0.750 1.330) 1.703 6.030 ( -0.934 4.788 0.077) 4.879 6.173 ( 1.491 1.768 0.120) 2.316 6.256 ( 0.297 1.274 -0.071) 1.310 6.319 ( -1.428 -1.719 0.165) 2.241 6.481 ( 0.659 -1.802 -0.867) 2.106 ======================= Grid point 28 (23/105) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 0.873 -0.871 -3.324) 3.546 1.201 ( -0.275 7.914 0.996) 7.982 1.489 ( 3.803 3.491 8.539) 9.978 1.598 ( -2.112 -4.996 2.365) 5.917 1.747 ( -9.707 3.732 -3.802) 11.073 1.882 ( -3.837 0.812 -2.662) 4.740 2.033 ( -1.505 0.182 1.473) 2.114 2.179 ( -1.314 0.674 1.071) 1.824 2.694 ( 5.508 -1.544 -1.686) 5.964 4.036 ( 3.694 6.013 1.037) 7.133 4.392 ( 1.969 -6.524 -2.117) 7.136 4.844 ( -1.527 -1.441 0.477) 2.153 5.077 ( -0.473 -1.084 -1.164) 1.659 5.292 ( -0.819 0.386 1.401) 1.668 5.377 ( 3.132 -0.768 1.027) 3.384 5.542 ( 0.663 2.625 -0.814) 2.827 6.053 ( -3.891 2.670 0.904) 4.804 6.203 ( -1.365 -1.849 0.386) 2.330 6.247 ( -0.301 -0.870 -0.500) 1.048 6.293 ( 0.092 1.781 0.580) 1.875 6.463 ( 0.267 -0.962 -1.192) 1.555 ======================= Grid point 29 (24/105) ======================= q-point: ( 0.29 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -0.939 -1.943 0.973) 2.367 1.320 ( -1.455 0.294 -4.650) 4.881 1.423 ( -5.452 -1.807 0.689) 5.785 1.568 ( -4.193 1.290 0.639) 4.433 1.652 ( -3.262 5.003 3.066) 6.713 1.776 ( -5.447 -0.091 -2.882) 6.163 1.952 ( -3.964 -0.751 4.314) 5.907 2.194 ( 0.440 0.519 -1.551) 1.694 2.795 ( 6.927 -1.858 -0.033) 7.172 4.209 ( 6.710 -0.393 -1.728) 6.941 4.401 ( 4.543 1.557 0.657) 4.847 4.748 ( -3.533 -3.487 0.813) 5.030 5.040 ( -1.092 -1.455 -0.901) 2.030 5.292 ( -2.782 3.518 -0.249) 4.492 5.445 ( 4.084 0.015 1.014) 4.208 5.623 ( 1.540 2.928 -1.154) 3.504 5.980 ( -4.243 -1.246 1.343) 4.622 6.140 ( -1.392 -0.563 0.489) 1.579 6.221 ( -3.030 1.302 -0.917) 3.424 6.312 ( -0.957 0.626 0.232) 1.167 6.465 ( 1.916 -1.113 -0.518) 2.276 ======================= Grid point 30 (25/105) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -0.743 1.143 -0.443) 1.433 1.163 ( -1.715 -0.228 -2.088) 2.712 1.408 ( -3.343 2.334 -0.993) 4.196 1.592 ( 0.223 3.681 0.943) 3.807 1.624 ( -5.401 2.886 -0.599) 6.153 1.728 ( -3.534 2.896 2.582) 5.248 1.915 ( -0.065 1.024 2.211) 2.437 2.211 ( 0.065 0.760 -2.322) 2.444 2.843 ( 4.470 -5.054 0.690) 6.783 4.267 ( 6.715 -6.409 -3.149) 9.802 4.529 ( -0.436 -0.090 1.254) 1.331 4.638 ( 1.144 0.879 1.333) 1.964 4.985 ( -2.144 -0.383 -0.702) 2.288 5.314 ( -3.459 4.529 -0.554) 5.726 5.491 ( 1.744 -2.206 1.506) 3.190 5.664 ( -0.877 -0.324 -1.273) 1.580 5.928 ( 0.013 1.866 0.265) 1.885 6.132 ( -0.570 1.806 0.411) 1.938 6.203 ( -2.555 2.924 -0.728) 3.951 6.291 ( -1.428 -0.158 0.296) 1.467 6.472 ( 1.638 -2.075 -0.028) 2.644 ======================= Grid point 31 (26/105) ======================= q-point: ( 0.29 -0.04 -0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 2.127 0.688 0.065) 2.236 1.260 ( -0.410 2.390 -3.864) 4.562 1.425 ( 0.702 5.359 4.127) 6.801 1.601 ( -1.544 3.976 -0.104) 4.266 1.634 ( -3.752 0.376 0.576) 3.814 1.767 ( -0.431 7.682 0.959) 7.753 1.983 ( 1.767 3.636 0.429) 4.065 2.218 ( -1.355 0.828 -1.906) 2.481 2.776 ( 2.129 -7.735 0.579) 8.044 4.200 ( -1.779 -5.940 -0.639) 6.234 4.440 ( 2.235 -5.425 -1.930) 6.177 4.761 ( 2.408 3.003 1.392) 4.093 4.978 ( 0.064 2.342 0.299) 2.362 5.321 ( -3.129 2.760 -0.682) 4.228 5.430 ( -0.059 -4.584 1.968) 4.989 5.608 ( -2.018 -1.432 -1.397) 2.842 6.029 ( 2.714 4.141 -0.432) 4.970 6.161 ( -1.885 2.982 0.283) 3.539 6.224 ( -2.572 1.716 -0.309) 3.107 6.283 ( 1.604 1.461 0.097) 2.172 6.446 ( 0.724 -2.698 0.328) 2.812 ======================= Grid point 32 (27/105) ======================= q-point: ( 0.29 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 1.258 -1.801 -4.524) 5.030 1.202 ( -6.755 2.195 3.507) 7.921 1.427 ( -3.718 -1.806 7.190) 8.293 1.608 ( 1.716 1.826 2.226) 3.352 1.739 ( -1.429 7.556 -3.084) 8.286 1.919 ( 1.176 4.925 -0.640) 5.104 2.049 ( -1.300 0.017 -0.133) 1.307 2.184 ( -2.568 1.365 -0.106) 2.910 2.682 ( 2.482 -5.323 -1.002) 5.958 4.023 ( -6.020 -3.053 1.021) 6.826 4.439 ( 7.148 -4.160 -3.033) 8.808 4.823 ( -0.010 2.251 0.098) 2.253 5.054 ( 2.179 1.808 0.485) 2.873 5.308 ( -0.979 0.521 0.571) 1.247 5.358 ( 0.486 -2.777 1.786) 3.337 5.551 ( -1.640 -0.883 -0.716) 1.995 6.110 ( -3.687 2.535 -0.957) 4.575 6.174 ( -0.554 0.943 -0.092) 1.097 6.210 ( 1.219 1.279 0.914) 1.989 6.341 ( 0.714 -0.619 0.505) 1.071 6.431 ( 1.069 0.630 -0.690) 1.420 ======================= Grid point 34 (28/105) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -12.321 7.501 -2.181) 14.589 0.803 ( -12.377 -1.716 9.384) 15.626 1.345 ( -11.571 9.577 11.359) 18.832 1.636 ( 3.354 -3.647 -2.322) 5.472 1.713 ( -1.324 -0.811 -1.417) 2.102 1.861 ( -0.564 1.368 0.813) 1.688 2.058 ( 3.813 -1.306 -1.470) 4.290 2.159 ( 0.201 -3.060 1.844) 3.578 2.734 ( 0.503 1.774 -3.101) 3.607 3.869 ( -2.077 1.622 1.288) 2.933 4.678 ( 7.307 -0.576 -1.924) 7.577 4.861 ( 0.020 -2.987 -0.863) 3.109 5.094 ( -0.132 -0.147 -6.027) 6.030 5.290 ( -1.723 2.006 0.748) 2.748 5.461 ( 3.114 -0.100 4.367) 5.364 5.517 ( 2.101 0.231 5.178) 5.593 5.914 ( -3.651 -1.611 0.999) 4.114 6.173 ( -1.775 2.397 0.432) 3.014 6.200 ( -2.273 -0.948 0.166) 2.468 6.332 ( -0.254 0.506 -3.470) 3.516 6.518 ( 3.186 -2.026 1.587) 4.096 ======================= Grid point 35 (29/105) ======================= q-point: ( 0.29 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -6.488 12.286 -0.713) 13.912 0.826 ( 0.844 12.931 8.210) 15.340 1.329 ( -9.371 9.916 10.651) 17.309 1.608 ( 2.283 -2.702 -1.455) 3.825 1.736 ( 2.598 -0.516 -0.671) 2.733 1.876 ( -2.540 3.664 -0.737) 4.519 2.064 ( 1.447 -4.408 -0.495) 4.666 2.147 ( 3.232 -0.602 1.176) 3.491 2.737 ( -1.717 -0.397 -2.943) 3.431 3.866 ( -1.578 1.812 1.274) 2.720 4.721 ( -0.167 -6.347 -2.461) 6.810 4.824 ( 3.608 -0.682 -0.856) 3.771 5.087 ( 0.126 -0.050 -6.289) 6.291 5.295 ( -1.935 1.997 1.683) 3.250 5.449 ( 0.173 -4.027 4.661) 6.162 5.533 ( -0.125 -1.309 5.228) 5.391 5.918 ( 1.296 4.510 0.250) 4.699 6.150 ( -1.165 0.226 -0.388) 1.248 6.214 ( 0.002 2.652 0.487) 2.697 6.340 ( -0.752 1.219 -2.670) 3.030 6.511 ( 2.155 -3.819 1.503) 4.636 ======================= Grid point 36 (30/105) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 1.780 18.793 -0.000) 18.877 0.383 ( -2.399 18.885 -0.000) 19.037 0.547 ( 0.582 27.525 -0.000) 27.531 1.703 ( 1.622 -0.958 0.000) 1.884 1.764 ( -2.365 3.036 -0.000) 3.848 1.838 ( 0.791 -1.842 0.000) 2.005 2.173 ( -0.006 -3.891 0.000) 3.891 2.202 ( 0.042 -1.347 0.000) 1.347 2.755 ( -0.062 -0.125 0.000) 0.140 3.825 ( 0.016 0.239 -0.000) 0.239 4.843 ( -1.337 -2.921 0.000) 3.212 4.924 ( 1.015 -4.454 0.000) 4.568 5.150 ( -0.195 4.671 -0.000) 4.675 5.294 ( 0.414 -2.956 0.000) 2.985 5.408 ( 0.993 -1.734 0.000) 1.998 5.434 ( -0.904 0.421 -0.000) 0.998 5.845 ( 0.055 3.804 -0.000) 3.805 6.100 ( -0.812 1.607 -0.000) 1.800 6.171 ( 0.531 1.375 -0.000) 1.473 6.441 ( 0.559 -1.939 0.000) 2.018 6.503 ( -0.376 -0.016 0.000) 0.377 ======================= Grid point 37 (31/105) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 0.969 14.515 -0.000) 14.547 0.870 ( 12.823 14.308 -0.000) 19.213 1.148 ( 10.576 16.248 -0.000) 19.387 1.664 ( -2.699 -4.677 0.000) 5.400 1.735 ( -2.281 1.677 -0.000) 2.831 1.844 ( -0.065 -1.579 0.000) 1.580 2.087 ( -1.094 -2.872 0.000) 3.073 2.125 ( -4.611 -1.074 0.000) 4.734 2.767 ( 1.955 -0.393 0.000) 1.994 3.854 ( 1.618 2.107 -0.000) 2.657 4.703 ( -0.734 -6.715 0.000) 6.755 4.868 ( -2.723 -0.554 0.000) 2.779 5.207 ( -0.135 -1.552 0.000) 1.558 5.258 ( 1.503 -1.088 0.000) 1.855 5.412 ( 2.357 -1.259 0.000) 2.672 5.433 ( -0.862 2.149 -0.000) 2.316 5.902 ( -1.616 3.863 -0.000) 4.187 6.167 ( 2.548 1.747 -0.000) 3.089 6.198 ( -1.041 1.983 -0.000) 2.240 6.388 ( -0.739 -3.025 0.000) 3.114 6.487 ( -1.122 -0.051 0.000) 1.123 ======================= Grid point 38 (32/105) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -0.101 7.516 -0.000) 7.516 1.316 ( 8.789 7.737 -0.000) 11.709 1.404 ( 4.175 -3.864 0.000) 5.689 1.533 ( -7.390 4.057 -0.000) 8.431 1.666 ( -3.805 -7.777 0.000) 8.658 1.744 ( -5.764 1.618 -0.000) 5.987 1.950 ( -4.688 -3.249 0.000) 5.704 2.137 ( 1.971 3.458 -0.000) 3.980 2.816 ( 3.235 0.388 -0.000) 3.258 3.990 ( 4.826 5.725 -0.000) 7.487 4.604 ( 3.304 -5.840 0.000) 6.710 4.809 ( -3.075 0.449 0.000) 3.107 5.121 ( -2.964 -3.041 0.000) 4.247 5.266 ( 0.287 -0.894 0.000) 0.939 5.452 ( 3.642 -0.809 0.000) 3.731 5.485 ( 0.092 4.021 -0.000) 4.022 5.926 ( -1.636 1.530 -0.000) 2.240 6.188 ( -1.841 -1.042 0.000) 2.116 6.203 ( -1.704 1.049 -0.000) 2.000 6.329 ( 0.118 -2.102 0.000) 2.105 6.477 ( 0.013 0.817 -0.000) 0.817 ======================= Grid point 39 (33/105) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -2.395 -0.811 0.000) 2.529 1.321 ( -8.980 -3.037 0.000) 9.480 1.376 ( -0.713 -3.051 0.000) 3.133 1.419 ( -7.970 0.600 0.000) 7.993 1.511 ( -3.211 -1.065 0.000) 3.383 1.700 ( -1.282 1.951 -0.000) 2.334 1.885 ( 1.630 0.124 -0.000) 1.635 2.241 ( 2.515 1.577 -0.000) 2.969 2.897 ( 3.363 0.827 -0.000) 3.463 4.231 ( 6.385 7.216 -0.000) 9.635 4.595 ( 5.344 -4.968 0.000) 7.297 4.756 ( -1.311 -2.181 0.000) 2.544 5.006 ( -5.685 0.447 0.000) 5.703 5.232 ( -1.327 -1.221 0.000) 1.803 5.514 ( 3.941 -0.508 -0.000) 3.974 5.578 ( 0.596 4.395 -0.000) 4.436 5.887 ( -2.809 -0.804 0.000) 2.922 6.116 ( -2.066 -0.960 0.000) 2.278 6.169 ( -2.088 -0.474 0.000) 2.141 6.296 ( -1.097 -0.395 0.000) 1.166 6.514 ( 1.684 0.550 -0.000) 1.771 ======================= Grid point 40 (34/105) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -1.207 1.594 -0.000) 1.999 1.127 ( -0.758 0.947 -0.000) 1.213 1.325 ( -3.227 0.204 0.000) 3.233 1.379 ( -4.480 5.694 -0.000) 7.245 1.443 ( -1.606 1.538 -0.000) 2.223 1.703 ( -0.216 0.308 -0.000) 0.376 1.933 ( 1.332 -0.377 0.000) 1.385 2.282 ( 0.892 -0.701 0.000) 1.134 2.941 ( 1.257 -1.468 0.000) 1.933 4.407 ( -0.218 -1.698 0.000) 1.711 4.588 ( 2.653 0.668 -0.000) 2.736 4.728 ( 6.409 -3.990 0.000) 7.549 4.918 ( -6.204 1.358 -0.000) 6.351 5.208 ( -0.942 1.856 -0.000) 2.081 5.550 ( 2.004 -2.710 0.000) 3.370 5.635 ( -1.672 1.448 -0.000) 2.212 5.850 ( -0.980 2.838 -0.000) 3.002 6.088 ( -0.648 0.471 -0.000) 0.801 6.139 ( -0.756 1.020 -0.000) 1.270 6.275 ( -0.504 -0.142 0.000) 0.523 6.537 ( 0.875 -1.072 0.000) 1.384 ======================= Grid point 42 (35/105) ======================= q-point: ( 0.06 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 0.919 3.605 -0.000) 3.720 1.265 ( -1.502 0.241 0.000) 1.521 1.325 ( 6.924 6.122 -0.000) 9.242 1.477 ( 2.043 5.557 -0.000) 5.921 1.517 ( 0.549 8.253 -0.000) 8.272 1.672 ( -2.077 -2.848 0.000) 3.525 1.928 ( -1.217 1.641 -0.000) 2.043 2.245 ( -1.905 -2.264 0.000) 2.959 2.891 ( -0.539 -3.813 0.000) 3.851 4.213 ( -6.220 -6.953 0.000) 9.329 4.674 ( 4.242 -1.960 0.000) 4.673 4.762 ( -1.298 -1.072 0.000) 1.684 4.919 ( 3.876 4.452 -0.000) 5.903 5.250 ( 0.162 2.286 -0.000) 2.291 5.488 ( 0.049 -4.856 0.000) 4.857 5.584 ( -3.249 -0.553 0.000) 3.296 5.940 ( -0.676 5.729 -0.000) 5.768 6.104 ( 1.003 1.240 -0.000) 1.595 6.169 ( -0.122 1.609 -0.000) 1.614 6.286 ( 1.427 1.084 -0.000) 1.792 6.506 ( -0.363 -2.436 0.000) 2.463 ======================= Grid point 43 (36/105) ======================= q-point: ( 0.06 -0.06 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -8.863 0.472 0.000) 8.876 1.284 ( -1.962 -6.715 0.000) 6.996 1.351 ( 1.686 -5.081 0.000) 5.353 1.569 ( -4.213 5.011 -0.000) 6.546 1.626 ( 3.797 1.407 -0.000) 4.050 1.788 ( 3.913 10.039 -0.000) 10.775 1.975 ( -0.198 3.664 -0.000) 3.669 2.133 ( -3.553 -2.178 0.000) 4.167 2.812 ( 0.049 -3.333 0.000) 3.334 3.981 ( -5.119 -5.042 0.000) 7.185 4.681 ( 3.937 -3.113 0.000) 5.019 4.768 ( -0.784 3.538 -0.000) 3.624 5.090 ( 5.542 2.503 -0.000) 6.081 5.279 ( -0.020 0.440 -0.000) 0.441 5.400 ( 0.275 -4.237 0.000) 4.246 5.518 ( -2.821 -0.165 0.000) 2.826 5.971 ( -4.254 2.704 -0.000) 5.040 6.170 ( 0.352 -0.243 0.000) 0.428 6.187 ( 1.611 2.417 -0.000) 2.905 6.353 ( 1.209 1.385 -0.000) 1.838 6.455 ( 0.088 -1.164 0.000) 1.167 ======================= Grid point 44 (37/105) ======================= q-point: ( 0.06 -0.06 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -14.872 -1.034 0.000) 14.908 0.867 ( -13.968 -12.600 0.000) 18.811 1.139 ( -15.551 -10.572 0.000) 18.805 1.626 ( 3.757 1.856 -0.000) 4.191 1.746 ( 2.404 3.664 -0.000) 4.382 1.884 ( -3.371 -1.100 0.000) 3.546 2.063 ( 4.516 2.363 -0.000) 5.097 2.136 ( 0.775 3.753 -0.000) 3.832 2.768 ( 0.444 -1.902 0.000) 1.953 3.851 ( -1.864 -1.578 0.000) 2.442 4.750 ( 5.614 0.285 -0.000) 5.622 4.835 ( 0.874 3.111 -0.000) 3.231 5.213 ( 3.748 0.802 -0.000) 3.833 5.254 ( -1.326 -2.017 0.000) 2.414 5.361 ( 1.974 -1.256 0.000) 2.339 5.469 ( -1.982 -0.217 0.000) 1.994 5.915 ( -5.017 1.326 -0.000) 5.190 6.154 ( -0.121 -1.336 0.000) 1.341 6.208 ( -2.838 0.160 0.000) 2.842 6.383 ( 2.472 0.250 -0.000) 2.484 6.485 ( 0.802 1.429 -0.000) 1.639 ======================= Grid point 46 (38/105) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( -0.271 -7.523 -12.602) 14.679 0.622 ( 0.428 -13.614 -14.930) 20.209 0.853 ( -0.213 -18.632 -19.642) 27.074 1.685 ( -1.824 0.812 1.680) 2.610 1.720 ( 2.264 -2.340 2.955) 4.397 1.814 ( -0.490 0.086 2.607) 2.654 2.157 ( 0.140 3.472 1.636) 3.841 2.192 ( -0.131 0.168 1.095) 1.116 2.749 ( 0.043 2.328 2.715) 3.577 3.842 ( -0.018 -0.052 -1.421) 1.423 4.825 ( 1.259 4.604 1.496) 5.002 4.884 ( -1.221 -0.399 1.113) 1.699 5.065 ( -0.071 -1.760 4.965) 5.268 5.231 ( 0.053 -1.470 2.433) 2.843 5.557 ( -0.379 3.777 -7.084) 8.037 5.600 ( 0.616 8.993 -8.570) 12.438 5.861 ( -0.390 -3.333 -1.330) 3.610 6.091 ( 0.475 -3.190 1.112) 3.411 6.173 ( -0.401 -1.498 -0.233) 1.568 6.256 ( 0.126 -6.388 5.689) 8.556 6.643 ( -0.038 6.685 -3.564) 7.576 ======================= Grid point 49 (39/105) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 7.743 -1.366 -4.392) 9.006 1.125 ( 6.210 7.994 8.631) 13.303 1.411 ( -2.622 -1.576 -2.004) 3.657 1.548 ( -0.379 -3.064 -0.166) 3.092 1.668 ( -2.307 -2.858 -0.955) 3.795 1.837 ( -3.061 -7.391 -2.990) 8.540 2.019 ( -0.806 -2.317 -3.950) 4.650 2.125 ( 3.037 1.867 0.884) 3.672 2.796 ( 0.785 4.110 1.422) 4.419 3.997 ( 5.210 5.260 -1.621) 7.579 4.643 ( -4.211 2.954 3.328) 6.127 4.752 ( 0.428 -3.464 1.258) 3.711 5.049 ( -2.087 -2.198 2.616) 4.004 5.304 ( -1.689 -1.199 -1.996) 2.876 5.440 ( -0.542 3.880 -2.191) 4.489 5.541 ( 1.394 0.485 -2.406) 2.823 5.968 ( 3.917 -2.506 0.307) 4.660 6.162 ( -0.209 -0.121 0.547) 0.598 6.199 ( -1.640 -2.020 -0.935) 2.765 6.349 ( -0.842 -1.615 0.344) 1.854 6.450 ( -0.177 1.272 0.365) 1.335 ======================= Grid point 50 (40/105) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -0.323 -1.680 -5.107) 5.386 1.248 ( -0.287 2.102 2.913) 3.604 1.314 ( -3.003 -7.245 0.683) 7.872 1.458 ( -1.517 -5.841 -0.484) 6.054 1.556 ( 1.687 -3.405 -0.896) 3.904 1.689 ( -0.602 -1.793 -2.255) 2.943 1.939 ( -0.571 -2.598 -1.247) 2.938 2.198 ( 0.822 0.657 4.117) 4.250 2.906 ( 0.974 4.585 -1.100) 4.814 4.236 ( 6.029 7.420 -2.102) 9.789 4.653 ( -5.237 5.164 3.059) 7.966 4.716 ( 2.266 -2.474 2.205) 4.015 4.923 ( -2.674 -4.748 -0.399) 5.464 5.246 ( -0.538 -2.300 0.272) 2.378 5.521 ( -0.055 4.428 -2.085) 4.895 5.598 ( 2.369 1.427 -1.267) 3.042 5.941 ( 0.695 -5.301 0.017) 5.347 6.106 ( -1.116 -1.610 -0.202) 1.969 6.164 ( 0.043 -1.588 0.384) 1.634 6.286 ( -1.239 -1.137 -0.012) 1.681 6.502 ( 0.466 2.330 0.258) 2.391 ======================= Grid point 51 (41/105) ======================= q-point: (-0.18 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -0.907 0.704 -7.721) 7.805 1.146 ( 0.408 -0.191 -1.421) 1.491 1.297 ( 2.975 -0.673 2.606) 4.012 1.369 ( 4.761 -5.809 0.919) 7.567 1.523 ( 1.161 -2.003 -5.738) 6.187 1.692 ( 0.675 -0.198 0.607) 0.929 1.911 ( -0.595 -0.053 1.472) 1.588 2.204 ( -0.040 -0.077 6.037) 6.037 2.966 ( -1.592 1.735 -1.753) 2.936 4.435 ( -0.776 3.010 -2.080) 3.740 4.584 ( -3.130 -1.216 0.269) 3.369 4.696 ( -4.433 3.915 2.339) 6.360 4.888 ( 5.850 -2.516 2.100) 6.706 5.207 ( 1.019 -1.657 0.122) 1.949 5.573 ( -1.828 2.028 -1.402) 3.069 5.656 ( 0.505 0.083 -1.611) 1.690 5.856 ( 1.428 -2.888 -0.476) 3.257 6.085 ( 0.730 -0.579 0.197) 0.953 6.136 ( 0.765 -0.980 0.256) 1.270 6.273 ( 0.472 0.012 0.109) 0.485 6.532 ( -0.866 1.001 0.308) 1.359 ======================= Grid point 53 (42/105) ======================= q-point: (-0.18 -0.07 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 0.829 -0.024 -5.058) 5.126 1.316 ( -0.926 -1.677 5.672) 5.987 1.327 ( 8.347 3.305 0.517) 8.992 1.430 ( 6.971 3.315 -2.011) 7.976 1.531 ( 1.920 -1.475 -2.139) 3.231 1.704 ( 2.218 -0.556 -0.319) 2.309 1.917 ( 1.375 1.368 -2.891) 3.482 2.195 ( -0.794 -0.585 3.964) 4.085 2.910 ( -4.297 -1.180 -0.911) 4.548 4.255 ( -6.840 -7.050 -2.190) 10.064 4.561 ( -5.676 4.512 2.585) 7.698 4.756 ( 2.097 1.795 0.272) 2.774 4.968 ( 5.535 -0.510 2.697) 6.179 5.237 ( 1.918 1.459 -0.403) 2.443 5.530 ( -3.857 0.137 -1.100) 4.013 5.600 ( -1.718 -3.087 -1.616) 3.885 5.902 ( 3.247 0.419 -1.237) 3.500 6.115 ( 2.194 0.994 0.097) 2.411 6.168 ( 2.222 0.607 0.102) 2.305 6.291 ( 0.968 0.364 0.388) 1.105 6.508 ( -1.794 -0.586 0.475) 1.946 ======================= Grid point 54 (43/105) ======================= q-point: (-0.18 -0.07 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.941 -6.401 -4.453) 7.854 1.135 ( -8.309 -7.787 9.659) 14.933 1.481 ( 4.995 1.371 -1.345) 5.351 1.535 ( 1.875 -1.506 -1.664) 2.925 1.668 ( 3.446 4.555 0.147) 5.713 1.793 ( 4.413 2.699 -3.037) 5.999 2.008 ( 2.438 1.897 -4.248) 5.253 2.135 ( -0.877 -2.732 0.033) 2.869 2.797 ( -4.174 -1.078 1.689) 4.630 4.008 ( -5.026 -5.888 -1.700) 7.926 4.569 ( -3.047 5.981 2.654) 7.218 4.807 ( 3.321 -0.958 0.574) 3.503 5.060 ( 2.360 1.263 4.119) 4.912 5.303 ( 0.864 1.759 -2.549) 3.215 5.462 ( -3.171 0.216 -0.621) 3.238 5.522 ( -1.255 -1.262 -2.884) 3.389 5.937 ( 1.858 -1.910 -0.918) 2.818 6.183 ( 1.944 0.285 0.195) 1.975 6.215 ( 1.992 -0.271 -0.866) 2.189 6.318 ( -0.560 1.750 0.914) 2.052 6.469 ( -0.044 -0.436 0.611) 0.752 ======================= Grid point 56 (44/105) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -0.023 -4.731 -2.188) 5.213 1.258 ( 1.354 -5.250 -6.921) 8.792 1.529 ( -1.976 0.031 -0.661) 2.084 1.691 ( -1.214 -4.207 -4.532) 6.302 1.773 ( -0.420 -0.933 0.799) 1.298 1.844 ( 3.600 -3.764 2.165) 5.640 1.999 ( -0.533 0.731 -1.393) 1.661 2.204 ( -1.283 -0.881 0.500) 1.635 2.604 ( 0.608 0.648 4.334) 4.424 3.942 ( -0.308 -4.026 -2.537) 4.769 4.480 ( 0.732 8.555 2.398) 8.914 4.863 ( -0.777 0.401 0.609) 1.066 5.018 ( -0.214 -2.340 3.340) 4.084 5.325 ( 0.895 -1.276 -0.679) 1.700 5.438 ( -0.653 5.706 -2.150) 6.132 5.568 ( 0.788 2.561 -3.653) 4.530 6.033 ( -0.097 -4.467 -0.227) 4.474 6.167 ( -1.714 -1.656 0.750) 2.499 6.255 ( 0.101 -0.834 -0.119) 0.849 6.333 ( 1.833 -1.688 -1.013) 2.690 6.458 ( -0.632 4.115 1.081) 4.301 ======================= Grid point 57 (45/105) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 2.984 -1.885 -8.506) 9.209 1.059 ( -5.086 -9.721 -11.075) 15.589 1.494 ( 1.597 -1.530 -3.196) 3.886 1.588 ( -1.222 -0.869 -1.170) 1.902 1.708 ( -1.945 -1.815 2.426) 3.601 1.858 ( 6.499 -5.836 0.768) 8.769 2.033 ( -1.671 3.491 2.051) 4.380 2.178 ( 0.051 -0.382 -1.223) 1.282 2.640 ( 2.001 -0.688 5.688) 6.069 3.904 ( 1.880 -2.243 -2.096) 3.600 4.659 ( 0.890 7.528 2.824) 8.090 4.801 ( -5.842 -0.039 1.244) 5.973 4.982 ( 1.131 -1.368 3.198) 3.657 5.332 ( 2.567 -2.539 -1.744) 4.009 5.531 ( -1.792 5.735 -2.660) 6.570 5.643 ( -0.135 3.042 -4.321) 5.286 5.925 ( -1.322 -3.297 -0.391) 3.574 6.135 ( 1.254 -0.776 0.956) 1.757 6.228 ( 0.428 -2.409 -0.780) 2.568 6.298 ( 1.047 -3.500 1.039) 3.798 6.534 ( -2.615 5.633 -0.568) 6.236 ======================= Grid point 58 (46/105) ======================= q-point: (-0.42 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 1.538 -3.284 -8.839) 9.554 1.033 ( 8.984 5.150 -10.473) 14.728 1.524 ( 3.765 -1.200 -2.547) 4.701 1.601 ( 0.721 1.951 -1.274) 2.439 1.677 ( 1.519 0.277 1.726) 2.316 1.855 ( 4.297 -5.614 1.553) 7.239 2.034 ( -3.508 1.844 0.784) 4.040 2.190 ( 1.615 -0.263 -1.086) 1.964 2.633 ( 0.168 -2.035 6.022) 6.358 3.907 ( 2.536 -1.929 -2.104) 3.818 4.638 ( -8.133 -0.034 1.536) 8.276 4.818 ( 0.874 4.560 3.050) 5.555 4.997 ( 1.271 -0.303 2.578) 2.890 5.314 ( 1.834 -2.925 -1.479) 3.756 5.542 ( -5.260 1.860 -2.415) 6.079 5.623 ( -3.560 -0.002 -4.329) 5.605 5.938 ( 3.246 1.608 -1.121) 3.792 6.168 ( 2.597 -1.966 1.171) 3.461 6.210 ( 2.245 -0.072 -0.837) 2.397 6.279 ( 1.806 -0.847 1.002) 2.233 6.539 ( -5.176 2.554 -0.389) 5.785 ======================= Grid point 61 (47/105) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -2.571 3.701 -2.995) 5.411 1.182 ( -3.109 -3.679 2.008) 5.219 1.485 ( -0.965 -8.375 -1.718) 8.603 1.586 ( 4.224 -3.092 1.662) 5.492 1.639 ( -1.136 -3.701 1.834) 4.284 1.749 ( 1.835 -3.343 0.141) 3.816 2.028 ( -0.139 -2.483 -1.512) 2.910 2.165 ( 0.991 -2.465 1.863) 3.245 2.793 ( -1.331 7.635 -0.869) 7.799 4.172 ( -3.680 6.603 1.925) 7.801 4.418 ( 2.821 4.492 -0.554) 5.333 4.796 ( 0.113 -3.018 -1.216) 3.256 4.995 ( -0.929 -3.024 -1.655) 3.570 5.300 ( 2.520 -2.330 1.245) 3.651 5.463 ( 0.010 4.553 -0.492) 4.580 5.577 ( -0.112 2.380 1.070) 2.612 6.009 ( -2.229 -3.973 1.409) 4.769 6.165 ( 1.591 -2.901 -0.006) 3.309 6.217 ( 1.569 -2.325 0.234) 2.814 6.290 ( -0.968 -0.479 -0.533) 1.204 6.458 ( -0.259 1.943 -0.745) 2.097 ======================= Grid point 62 (48/105) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -3.208 3.712 -4.461) 6.631 1.096 ( -1.375 2.587 1.744) 3.410 1.380 ( 2.681 -4.553 1.384) 5.462 1.566 ( -0.235 -1.385 2.454) 2.828 1.597 ( 5.393 -4.993 1.050) 7.425 1.762 ( 4.368 -2.547 0.589) 5.090 2.006 ( 2.477 -2.227 -3.311) 4.697 2.142 ( 0.902 -1.563 2.338) 2.953 2.860 ( -4.529 4.707 -0.688) 6.568 4.184 ( -7.464 6.557 3.930) 10.684 4.573 ( 2.534 2.783 -2.839) 4.714 4.688 ( -2.096 -3.508 -2.921) 5.023 4.973 ( 2.725 -1.192 0.052) 2.975 5.296 ( 2.917 -3.678 1.024) 4.804 5.516 ( -2.284 2.118 -0.489) 3.154 5.621 ( -0.326 1.308 2.683) 3.003 5.931 ( 0.677 -0.530 0.111) 0.866 6.140 ( 1.100 -1.861 -0.266) 2.178 6.186 ( 1.580 -2.490 0.681) 3.027 6.300 ( 1.694 -0.495 -0.539) 1.845 6.475 ( -1.665 1.552 -0.291) 2.295 ======================= Grid point 63 (49/105) ======================= q-point: ( 0.58 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -3.817 2.269 -3.025) 5.373 1.205 ( 3.816 1.204 4.426) 5.966 1.440 ( 6.839 3.388 -0.638) 7.659 1.588 ( 4.186 -1.924 -1.068) 4.729 1.630 ( 4.043 -0.101 5.103) 6.512 1.781 ( 3.450 -3.592 -2.858) 5.742 2.036 ( 3.225 -0.681 -1.482) 3.614 2.150 ( 1.509 0.408 0.987) 1.848 2.797 ( -7.421 0.986 -0.177) 7.488 4.155 ( -6.547 4.531 2.719) 8.413 4.449 ( -5.052 -5.136 -3.659) 8.081 4.764 ( 3.612 2.614 -0.537) 4.491 5.017 ( 2.759 -0.555 0.943) 2.968 5.287 ( 2.316 -1.699 0.177) 2.878 5.462 ( -4.451 0.094 -0.046) 4.452 5.590 ( -2.159 -1.112 1.556) 2.884 6.013 ( 4.127 2.075 -1.497) 4.856 6.149 ( 1.679 -0.091 -0.194) 1.693 6.199 ( 2.255 -0.224 0.905) 2.440 6.317 ( 1.809 -1.504 -0.160) 2.359 6.455 ( -2.293 0.632 0.286) 2.395 ======================= Grid point 65 (50/105) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 0.121 0.816 -5.574) 5.635 1.226 ( -0.690 6.478 4.984) 8.203 1.421 ( 2.166 3.286 9.155) 9.965 1.622 ( -0.325 -3.909 3.092) 4.995 1.841 ( 1.658 4.780 -3.487) 6.144 1.941 ( -2.945 1.728 -1.812) 3.866 2.038 ( 0.109 1.384 -2.046) 2.472 2.203 ( -0.241 0.150 1.198) 1.231 2.630 ( 0.462 -3.084 -1.461) 3.443 3.996 ( 0.365 5.869 0.866) 5.943 4.386 ( -1.309 -7.223 -2.328) 7.701 4.853 ( 0.640 -0.758 0.340) 1.049 5.075 ( 0.576 -2.053 0.360) 2.163 5.303 ( -0.558 1.174 0.934) 1.601 5.341 ( 0.636 -0.605 1.236) 1.516 5.540 ( -0.303 2.100 -1.152) 2.414 6.113 ( -2.057 3.518 -0.026) 4.075 6.200 ( 1.643 0.109 -0.398) 1.694 6.232 ( 0.936 -1.915 0.361) 2.162 6.313 ( -1.639 0.946 1.177) 2.228 6.453 ( 0.980 -1.482 -1.293) 2.197 ======================= Grid point 66 (51/105) ======================= q-point: ( 0.35 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -0.109 -2.037 -2.970) 3.603 1.317 ( 0.103 4.241 -0.618) 4.287 1.511 ( -2.207 -3.167 2.441) 4.567 1.570 ( 1.883 3.361 6.580) 7.625 1.796 ( -10.232 0.046 -3.933) 10.962 1.876 ( -3.780 0.180 -4.367) 5.779 2.026 ( -3.189 -1.235 2.720) 4.370 2.185 ( 0.483 0.024 0.531) 0.718 2.658 ( 6.841 -2.417 -0.348) 7.264 4.105 ( 3.866 -0.844 -1.880) 4.381 4.336 ( 2.240 2.591 0.600) 3.478 4.811 ( -2.810 -1.793 1.060) 3.498 5.038 ( 0.933 -2.899 0.665) 3.118 5.339 ( -1.909 4.469 -0.524) 4.888 5.373 ( 3.138 0.207 0.677) 3.217 5.598 ( 1.024 3.106 -1.953) 3.809 6.061 ( -4.119 -2.308 0.770) 4.784 6.158 ( -0.477 -1.469 0.604) 1.659 6.262 ( -0.848 1.388 -1.419) 2.159 6.328 ( -0.902 2.144 1.326) 2.677 6.436 ( 1.123 -1.783 -0.874) 2.281 ======================= Grid point 67 (52/105) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -0.493 2.127 -4.061) 4.611 1.257 ( -6.921 -4.695 -4.668) 9.577 1.449 ( -0.859 2.491 -0.844) 2.767 1.593 ( -1.202 0.854 1.430) 2.054 1.685 ( -1.347 -1.126 0.199) 1.767 1.822 ( -5.560 4.651 0.673) 7.280 1.939 ( -2.157 -0.895 4.184) 4.792 2.204 ( 0.625 0.660 0.070) 0.912 2.733 ( 6.827 -4.651 0.254) 8.265 4.132 ( 6.654 -5.704 -3.291) 9.362 4.499 ( 2.603 6.740 1.832) 7.454 4.686 ( -4.788 -2.773 1.142) 5.649 5.003 ( 0.263 -1.900 0.039) 1.919 5.380 ( -3.038 4.453 -0.889) 5.464 5.448 ( 2.549 0.540 0.783) 2.721 5.669 ( 0.265 1.719 -1.837) 2.530 5.946 ( -1.868 -1.635 0.391) 2.513 6.136 ( -0.087 0.153 0.590) 0.615 6.256 ( -2.267 1.599 -1.399) 3.107 6.320 ( -1.588 -0.126 0.884) 1.822 6.444 ( 1.097 -0.310 -0.124) 1.147 ======================= Grid point 68 (53/105) ======================= q-point: (-0.65 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -2.904 0.674 -4.943) 5.773 1.217 ( 3.634 5.349 -4.810) 8.059 1.444 ( -2.173 1.694 2.247) 3.555 1.628 ( 0.304 -1.054 0.687) 1.295 1.650 ( -0.105 2.875 0.568) 2.932 1.833 ( -5.037 5.875 1.654) 7.914 1.943 ( 2.175 2.100 1.520) 3.384 2.232 ( -0.062 1.364 -0.325) 1.404 2.716 ( 4.213 -8.073 0.715) 9.134 4.142 ( 6.040 -6.271 -3.152) 9.260 4.492 ( -6.199 -2.348 0.373) 6.639 4.700 ( 3.410 4.174 2.451) 5.921 4.986 ( -0.322 0.394 0.028) 0.510 5.385 ( -2.614 1.676 -0.920) 3.238 5.441 ( -1.693 -1.926 1.410) 2.927 5.649 ( -2.208 -0.903 -2.106) 3.182 5.973 ( 2.700 2.702 -0.420) 3.843 6.173 ( 0.710 2.124 0.437) 2.281 6.259 ( -0.187 2.029 -0.715) 2.160 6.283 ( -1.853 -0.144 0.089) 1.861 6.437 ( -0.407 -1.183 0.595) 1.385 ======================= Grid point 69 (54/105) ======================= q-point: ( 0.35 -0.10 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 1.944 0.106 -3.535) 4.035 1.296 ( -3.046 1.786 0.221) 3.537 1.486 ( -1.094 0.589 5.813) 5.945 1.594 ( -0.749 -0.900 3.749) 3.928 1.755 ( 0.267 8.542 -2.655) 8.949 1.896 ( 0.738 4.973 -2.929) 5.818 2.046 ( 1.455 2.689 -0.507) 3.099 2.230 ( -1.835 -0.224 -0.461) 1.906 2.627 ( 3.292 -6.867 0.667) 7.644 4.106 ( -0.598 -3.664 -1.389) 3.964 4.355 ( -0.457 -3.257 -0.848) 3.396 4.812 ( 1.324 2.322 1.655) 3.144 5.012 ( 1.743 1.063 0.950) 2.251 5.351 ( -0.281 -2.102 0.794) 2.264 5.363 ( -3.771 0.344 -0.128) 3.789 5.588 ( -2.252 -0.578 -2.136) 3.157 6.094 ( 3.494 2.689 -0.528) 4.440 6.200 ( -0.042 -0.269 0.530) 0.595 6.234 ( -3.434 0.798 -0.153) 3.528 6.326 ( 0.457 2.093 -0.445) 2.188 6.409 ( 0.985 -0.817 0.644) 1.433 ======================= Grid point 72 (55/105) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -5.338 5.877 6.290) 10.129 0.953 ( -10.376 10.466 -7.233) 16.417 1.471 ( -4.956 1.297 4.602) 6.886 1.552 ( 3.852 -2.789 -0.297) 4.765 1.697 ( 0.772 -1.114 -0.254) 1.379 1.881 ( 3.470 -0.341 3.485) 4.929 2.035 ( 0.999 -0.912 0.518) 1.448 2.103 ( 0.437 -1.615 1.996) 2.604 2.771 ( -1.652 1.789 -2.706) 3.640 3.915 ( -3.740 3.348 1.407) 5.213 4.676 ( 4.799 -0.002 -2.115) 5.244 4.789 ( -0.255 -3.847 -1.475) 4.128 5.081 ( 0.694 -1.214 -5.589) 5.761 5.320 ( -0.251 0.495 2.600) 2.659 5.453 ( -0.644 -0.673 2.070) 2.269 5.523 ( 0.822 0.492 4.827) 4.921 5.911 ( -0.614 1.613 0.450) 1.784 6.172 ( -1.120 -0.946 -0.436) 1.529 6.214 ( 0.072 0.548 0.867) 1.028 6.346 ( 0.537 0.864 -1.768) 2.040 6.474 ( 1.245 -2.181 0.495) 2.560 ======================= Grid point 74 (56/105) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 0.243 16.320 -0.000) 16.322 0.723 ( -0.591 16.746 -0.000) 16.757 1.020 ( 0.456 20.932 -0.000) 20.937 1.660 ( 1.693 -2.958 0.000) 3.408 1.784 ( -0.829 -2.850 0.000) 2.968 1.848 ( -1.162 4.154 -0.000) 4.313 2.093 ( 0.548 -3.553 0.000) 3.595 2.177 ( -0.195 -0.953 0.000) 0.973 2.745 ( -0.065 -1.091 0.000) 1.093 3.838 ( 0.106 1.384 -0.000) 1.388 4.731 ( -1.789 -7.658 0.000) 7.864 4.885 ( 1.233 -0.758 0.000) 1.447 5.213 ( -0.883 -1.681 0.000) 1.899 5.229 ( 0.770 0.135 -0.000) 0.782 5.368 ( 1.728 -2.178 0.000) 2.781 5.455 ( -1.150 1.786 -0.000) 2.124 5.933 ( -0.417 5.080 -0.000) 5.097 6.135 ( 0.098 1.846 -0.000) 1.849 6.210 ( -0.137 2.545 -0.000) 2.549 6.390 ( 0.393 -3.324 0.000) 3.347 6.500 ( -0.018 -0.283 0.000) 0.283 ======================= Grid point 75 (57/105) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -2.139 11.562 -0.000) 11.758 1.122 ( 9.841 11.815 -0.000) 15.376 1.311 ( 4.853 -0.592 -0.000) 4.889 1.655 ( -4.592 4.040 -0.000) 6.117 1.699 ( -0.038 -3.997 0.000) 3.997 1.849 ( -4.970 2.981 -0.000) 5.796 2.046 ( -3.479 -1.984 0.000) 4.005 2.133 ( -1.909 1.760 -0.000) 2.596 2.749 ( 3.387 -1.434 0.000) 3.678 3.916 ( 2.833 4.500 -0.000) 5.317 4.564 ( 0.758 -7.663 0.000) 7.700 4.859 ( -1.939 -0.601 0.000) 2.030 5.147 ( 0.021 -3.523 0.000) 3.523 5.257 ( 0.262 0.431 -0.000) 0.504 5.383 ( 3.425 -1.523 0.000) 3.748 5.488 ( -0.438 3.335 -0.000) 3.364 5.977 ( -3.365 3.890 -0.000) 5.144 6.197 ( 0.939 1.285 -0.000) 1.592 6.237 ( -1.690 1.911 -0.000) 2.551 6.320 ( 0.442 -3.672 0.000) 3.698 6.487 ( -0.741 -0.129 0.000) 0.753 ======================= Grid point 76 (58/105) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -3.827 0.648 0.000) 3.881 1.346 ( 2.431 2.064 -0.000) 3.189 1.434 ( 3.288 -0.083 -0.000) 3.289 1.532 ( -2.624 -2.097 0.000) 3.359 1.600 ( -10.726 1.644 0.000) 10.851 1.782 ( -7.135 1.361 -0.000) 7.263 1.909 ( -4.064 -0.845 0.000) 4.151 2.194 ( 2.145 2.050 -0.000) 2.967 2.816 ( 5.037 -0.401 -0.000) 5.053 4.114 ( 5.642 6.987 -0.000) 8.980 4.489 ( 4.958 -6.011 0.000) 7.792 4.797 ( -2.356 -2.098 0.000) 3.154 5.081 ( -2.066 -1.275 0.000) 2.428 5.254 ( -1.090 0.213 -0.000) 1.111 5.436 ( 4.144 -0.614 -0.000) 4.189 5.563 ( 0.774 4.043 -0.000) 4.117 5.957 ( -4.316 1.414 -0.000) 4.542 6.160 ( -2.364 -1.777 0.000) 2.958 6.214 ( -2.467 0.384 0.000) 2.497 6.307 ( 0.190 -0.208 0.000) 0.282 6.485 ( 1.055 -0.090 -0.000) 1.059 ======================= Grid point 77 (59/105) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -2.538 1.829 -0.000) 3.128 1.216 ( -7.973 -4.291 0.000) 9.055 1.402 ( -3.962 0.987 -0.000) 4.084 1.479 ( -4.644 5.026 -0.000) 6.843 1.515 ( -5.597 3.107 -0.000) 6.402 1.717 ( -1.955 -0.087 0.000) 1.957 1.893 ( 1.985 0.333 -0.000) 2.012 2.250 ( 2.161 -0.476 0.000) 2.213 2.892 ( 3.830 -1.476 0.000) 4.105 4.345 ( 5.718 3.344 -0.000) 6.624 4.508 ( 5.862 -2.948 0.000) 6.562 4.685 ( -1.616 -4.358 0.000) 4.648 5.015 ( -3.633 -0.488 0.000) 3.666 5.242 ( -2.454 2.727 -0.000) 3.668 5.500 ( 3.203 -1.026 0.000) 3.363 5.649 ( 0.183 2.787 -0.000) 2.793 5.890 ( -3.153 1.009 -0.000) 3.311 6.108 ( -1.328 0.234 0.000) 1.348 6.171 ( -2.636 1.027 -0.000) 2.829 6.292 ( -1.141 -0.110 0.000) 1.146 6.508 ( 1.939 -1.150 0.000) 2.255 ======================= Grid point 78 (60/105) ======================= q-point: ( 0.11 -0.11 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -1.556 3.225 -0.000) 3.581 1.209 ( 4.527 7.008 -0.000) 8.343 1.339 ( -4.094 0.596 0.000) 4.137 1.482 ( -3.254 4.672 -0.000) 5.694 1.542 ( -3.324 9.061 -0.000) 9.651 1.695 ( -0.215 -1.799 0.000) 1.812 1.934 ( 0.848 1.309 -0.000) 1.560 2.259 ( 0.483 -1.441 0.000) 1.519 2.884 ( 1.351 -4.520 0.000) 4.717 4.317 ( -3.857 -6.049 0.000) 7.174 4.576 ( 5.528 -4.530 0.000) 7.147 4.699 ( 5.320 2.055 -0.000) 5.704 4.939 ( -3.514 1.384 -0.000) 3.776 5.265 ( -1.916 3.555 -0.000) 4.038 5.485 ( 0.368 -3.980 0.000) 3.997 5.640 ( -2.534 -0.578 0.000) 2.599 5.936 ( 0.833 5.403 -0.000) 5.467 6.110 ( -1.193 1.860 -0.000) 2.210 6.178 ( -0.850 2.889 -0.000) 3.011 6.272 ( -0.128 -0.128 0.000) 0.181 6.500 ( 0.949 -2.661 0.000) 2.825 ======================= Grid point 79 (61/105) ======================= q-point: ( 0.11 -0.11 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 0.240 4.104 -0.000) 4.111 1.245 ( -2.021 -1.963 0.000) 2.818 1.385 ( 0.301 -1.573 0.000) 1.601 1.591 ( -0.966 -1.103 0.000) 1.466 1.618 ( -0.069 8.092 -0.000) 8.092 1.727 ( 1.452 10.693 -0.000) 10.791 1.993 ( -0.894 4.360 -0.000) 4.451 2.203 ( -3.122 -1.919 0.000) 3.665 2.801 ( 1.089 -5.499 0.000) 5.606 4.093 ( -6.479 -5.455 0.000) 8.470 4.580 ( 6.263 -5.925 0.000) 8.621 4.786 ( -0.007 2.030 -0.000) 2.030 4.997 ( 3.459 3.376 -0.000) 4.834 5.287 ( -1.121 1.514 -0.000) 1.884 5.399 ( -0.133 -4.363 0.000) 4.365 5.572 ( -2.837 -0.632 0.000) 2.906 6.047 ( -2.688 5.075 -0.000) 5.743 6.136 ( 1.478 2.035 -0.000) 2.515 6.191 ( -1.225 0.600 -0.000) 1.364 6.321 ( 2.017 2.225 -0.000) 3.003 6.455 ( 0.204 -2.497 0.000) 2.506 ======================= Grid point 80 (62/105) ======================= q-point: ( 0.11 -0.11 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -12.270 1.489 0.000) 12.360 1.109 ( -11.012 -9.121 0.000) 14.299 1.275 ( 2.211 -3.253 0.000) 3.933 1.633 ( -3.289 2.433 -0.000) 4.092 1.685 ( 1.086 3.105 -0.000) 3.289 1.929 ( -0.198 3.538 -0.000) 3.544 2.021 ( -0.817 1.686 -0.000) 1.874 2.141 ( -1.398 2.650 -0.000) 2.996 2.746 ( 1.946 -3.267 0.000) 3.802 3.908 ( -4.205 -2.521 0.000) 4.903 4.622 ( 7.413 -2.952 0.000) 7.980 4.831 ( -0.000 2.985 -0.000) 2.985 5.122 ( 4.828 0.916 -0.000) 4.914 5.280 ( -1.005 -0.281 0.000) 1.044 5.336 ( 0.651 -2.159 0.000) 2.255 5.512 ( -2.499 -0.478 0.000) 2.544 6.019 ( -5.644 2.067 -0.000) 6.011 6.163 ( -0.789 -0.280 0.000) 0.837 6.233 ( 0.626 2.103 -0.000) 2.194 6.345 ( 1.151 -1.693 0.000) 2.047 6.466 ( 1.155 1.727 -0.000) 2.078 ======================= Grid point 83 (63/105) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 0.000 -0.000 -19.089) 19.089 0.433 ( 0.000 -0.000 -19.089) 19.089 0.608 ( 0.000 -0.000 -27.321) 27.321 1.689 ( -0.000 0.000 1.776) 1.776 1.689 ( -0.000 0.000 1.776) 1.776 1.822 ( -0.000 0.000 3.628) 3.628 2.191 ( -0.000 0.000 1.964) 1.964 2.191 ( -0.000 0.000 1.964) 1.964 2.789 ( -0.000 0.000 5.026) 5.026 3.843 ( 0.000 -0.000 -1.538) 1.538 4.864 ( 0.000 -0.000 -0.217) 0.217 4.864 ( 0.000 -0.000 -0.217) 0.217 5.050 ( -0.000 0.000 3.776) 3.776 5.219 ( -0.000 0.000 4.171) 4.171 5.591 ( 0.000 -0.000 -7.256) 7.256 5.826 ( 0.000 -0.000 -1.755) 1.755 5.826 ( 0.000 -0.000 -1.755) 1.755 5.975 ( -0.000 0.000 1.604) 1.604 6.159 ( 0.000 -0.000 -0.117) 0.117 6.159 ( 0.000 -0.000 -0.117) 0.117 6.739 ( 0.000 -0.000 -0.200) 0.200 ======================= Grid point 86 (64/105) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 2.377 0.950 -3.962) 4.717 1.263 ( 3.022 5.530 9.599) 11.482 1.356 ( -4.700 -2.951 -0.491) 5.571 1.516 ( -1.681 -0.297 -1.526) 2.290 1.579 ( -5.268 -7.887 -0.967) 9.533 1.718 ( -2.673 -3.090 -3.174) 5.174 1.960 ( -1.909 -2.996 -4.279) 5.561 2.171 ( 1.986 2.070 2.189) 3.609 2.867 ( 3.014 3.194 0.011) 4.391 4.117 ( 6.215 7.081 -2.084) 9.649 4.643 ( 4.362 -3.522 3.086) 6.400 4.739 ( -3.848 2.310 1.338) 4.683 4.998 ( -4.049 -2.917 2.229) 5.466 5.273 ( -1.924 -1.930 -0.976) 2.894 5.511 ( 1.476 2.877 -0.925) 3.364 5.552 ( 2.123 1.144 -3.122) 3.945 5.925 ( 0.504 -1.888 -0.341) 1.984 6.143 ( -2.243 -1.713 -0.004) 2.822 6.178 ( -1.544 -0.402 -0.164) 1.604 6.311 ( -1.163 -1.795 0.390) 2.174 6.484 ( 1.203 1.794 0.450) 2.207 ======================= Grid point 87 (65/105) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 0.299 -0.262 -7.602) 7.613 1.196 ( -4.961 -4.829 -1.480) 7.080 1.286 ( -2.738 2.028 2.039) 3.970 1.340 ( -1.365 -4.477 1.312) 4.861 1.513 ( -0.102 -0.923 -5.011) 5.096 1.685 ( -0.050 0.422 0.698) 0.817 1.913 ( 0.311 -0.354 0.839) 0.963 2.204 ( 0.142 0.058 5.953) 5.955 2.967 ( 1.522 1.651 -1.757) 2.851 4.377 ( 5.528 6.850 -2.772) 9.228 4.628 ( -0.257 -4.223 0.646) 4.280 4.753 ( 2.076 0.707 4.075) 4.627 4.850 ( -5.479 -0.893 0.943) 5.631 5.207 ( -0.999 -1.462 0.131) 1.775 5.582 ( 1.140 1.352 -0.660) 1.887 5.631 ( 1.722 2.209 -2.974) 4.085 5.857 ( -1.392 -2.899 -0.425) 3.244 6.086 ( -0.779 -0.561 0.202) 0.980 6.137 ( -0.902 -0.983 0.281) 1.364 6.275 ( -0.571 -0.188 0.151) 0.620 6.534 ( 0.730 0.863 0.353) 1.184 ======================= Grid point 92 (66/105) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -0.313 -2.492 -10.020) 10.330 1.123 ( 1.190 -8.977 -10.217) 13.652 1.475 ( -1.508 -7.907 -8.931) 12.023 1.622 ( -1.363 -0.876 -0.610) 1.731 1.705 ( 3.241 -4.213 1.840) 5.625 1.783 ( -1.011 -2.953 4.144) 5.188 2.048 ( -0.103 3.573 0.633) 3.630 2.183 ( -0.422 -1.379 1.153) 1.847 2.617 ( 0.331 0.736 6.197) 6.249 3.888 ( -0.121 -1.661 -1.818) 2.465 4.643 ( 0.600 8.230 2.342) 8.577 4.872 ( -0.016 0.449 0.820) 0.936 4.977 ( -1.205 -2.024 4.149) 4.771 5.292 ( 0.934 -2.104 -1.734) 2.882 5.554 ( -0.509 6.429 -2.784) 7.024 5.632 ( 0.931 3.999 -4.724) 6.259 5.954 ( -0.707 -3.763 -0.771) 3.905 6.125 ( -0.867 -2.813 1.225) 3.188 6.222 ( 0.385 -2.205 -0.460) 2.285 6.278 ( 0.738 -3.786 0.809) 3.941 6.563 ( -0.185 6.348 -0.563) 6.376 ======================= Grid point 93 (67/105) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 1.833 1.285 -15.212) 15.376 0.891 ( 1.509 -5.110 -13.296) 14.324 1.396 ( 8.670 -7.928 -12.713) 17.310 1.603 ( -0.761 1.799 2.879) 3.479 1.673 ( -0.239 -1.988 3.086) 3.679 1.764 ( 4.154 -3.274 3.497) 6.341 2.093 ( -2.067 2.223 2.590) 3.991 2.161 ( 1.138 -1.057 0.853) 1.771 2.632 ( -0.013 -0.184 7.041) 7.043 3.878 ( 0.712 -0.645 -1.362) 1.667 4.770 ( -3.948 2.588 2.342) 5.270 4.817 ( -2.262 2.973 1.833) 4.161 4.964 ( 2.117 -0.882 3.439) 4.133 5.278 ( 1.790 -2.591 -2.737) 4.173 5.629 ( -3.554 4.292 -3.012) 6.334 5.696 ( -3.818 2.204 -4.064) 5.996 5.890 ( 1.494 -0.175 -1.473) 2.105 6.105 ( 3.875 -3.400 2.087) 5.562 6.180 ( 0.663 -1.123 -0.963) 1.621 6.237 ( 2.361 -2.760 0.752) 3.709 6.635 ( -4.339 4.440 -0.812) 6.261 ======================= Grid point 97 (68/105) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -2.336 1.756 0.156) 2.926 1.153 ( -3.068 1.048 -4.001) 5.149 1.334 ( 2.266 -7.079 0.273) 7.438 1.480 ( 5.020 -7.667 1.847) 9.348 1.581 ( -0.457 -1.531 2.051) 2.599 1.714 ( 0.462 -0.914 0.216) 1.047 1.963 ( 1.551 -3.892 -1.158) 4.347 2.127 ( 0.545 -1.500 0.689) 1.738 2.920 ( -1.664 5.365 -0.259) 5.623 4.310 ( -4.356 7.639 2.099) 9.041 4.517 ( 1.679 5.546 -0.536) 5.819 4.732 ( -0.715 -3.603 -1.852) 4.113 4.927 ( 1.053 -4.020 -0.617) 4.201 5.248 ( 1.844 -2.848 0.557) 3.438 5.543 ( -0.599 3.572 -0.268) 3.632 5.628 ( -0.400 2.819 0.761) 2.947 5.930 ( -0.358 -4.131 1.009) 4.267 6.113 ( 1.214 -2.334 -0.110) 2.633 6.167 ( 0.769 -2.518 0.106) 2.635 6.281 ( 0.259 -0.545 -0.459) 0.758 6.499 ( -0.708 2.088 -0.250) 2.219 ======================= Grid point 98 (69/105) ======================= q-point: ( 0.64 -0.14 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -2.474 1.781 -4.265) 5.242 1.157 ( 0.868 2.912 2.750) 4.099 1.314 ( 5.564 -1.563 0.685) 5.820 1.480 ( 7.606 -4.788 0.450) 8.998 1.571 ( 0.984 0.930 1.375) 1.930 1.731 ( 2.062 -1.386 0.390) 2.515 1.962 ( 3.989 -1.558 -1.433) 4.516 2.124 ( 1.197 -0.344 0.376) 1.301 2.921 ( -5.279 1.603 -0.014) 5.517 4.298 ( -8.119 4.685 3.215) 9.910 4.553 ( -5.385 -4.102 -4.492) 8.124 4.695 ( 3.407 3.393 -0.536) 4.838 4.944 ( 4.791 -1.847 1.665) 5.398 5.241 ( 2.359 -1.458 -0.116) 2.776 5.542 ( -3.655 0.675 -0.260) 3.726 5.633 ( -2.324 0.008 1.498) 2.765 5.932 ( 4.277 0.260 -0.939) 4.387 6.111 ( 2.039 -1.055 0.097) 2.298 6.159 ( 1.844 -0.250 0.060) 1.862 6.287 ( 1.201 -0.698 0.123) 1.395 6.499 ( -2.124 0.727 0.040) 2.245 ======================= Grid point 101 (70/105) ======================= q-point: ( 0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 0.142 -1.538 -4.771) 5.014 1.320 ( 0.268 3.283 2.361) 4.053 1.494 ( 1.442 2.257 4.636) 5.354 1.577 ( -1.167 0.225 6.337) 6.448 1.884 ( 3.593 -0.294 -4.024) 5.403 1.932 ( -2.138 -2.335 -4.746) 5.705 2.070 ( -0.904 1.268 -1.717) 2.318 2.193 ( -2.266 -1.142 1.501) 2.948 2.569 ( 1.423 -3.224 0.745) 3.602 4.069 ( -0.091 -0.475 -1.748) 1.814 4.319 ( -0.525 2.299 0.102) 2.360 4.839 ( 0.098 -0.637 1.272) 1.426 5.022 ( 0.440 -3.090 1.545) 3.482 5.330 ( 0.668 0.378 0.788) 1.100 5.367 ( -0.517 4.226 -0.716) 4.317 5.586 ( 0.265 2.701 -2.359) 3.596 6.120 ( -0.886 -3.695 -0.399) 3.820 6.166 ( -1.371 -0.483 0.930) 1.726 6.257 ( 1.018 1.807 -0.718) 2.195 6.342 ( -0.271 2.732 0.934) 2.900 6.416 ( 1.036 -2.433 -0.573) 2.706 ======================= Grid point 102 (71/105) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -0.372 1.732 -7.035) 7.255 1.353 ( -1.866 -1.283 -3.938) 4.542 1.470 ( -1.800 -0.561 1.890) 2.670 1.612 ( -0.042 0.768 5.868) 5.919 1.740 ( -5.357 -4.350 -3.659) 7.811 1.906 ( -1.695 0.943 -1.511) 2.459 1.986 ( -3.783 -2.134 1.695) 4.663 2.184 ( 1.595 -0.072 1.501) 2.191 2.599 ( 6.667 -3.782 1.338) 7.780 4.032 ( 3.617 -4.980 -2.731) 6.734 4.458 ( 1.452 8.238 1.432) 8.486 4.782 ( -4.760 -1.040 1.368) 5.061 4.981 ( 1.653 -2.719 0.935) 3.317 5.378 ( 2.831 0.144 -0.310) 2.851 5.444 ( -1.868 6.055 -0.599) 6.365 5.657 ( 0.829 3.093 -2.320) 3.954 5.995 ( -3.003 -3.757 0.165) 4.813 6.137 ( -0.043 -1.127 0.689) 1.322 6.273 ( 0.256 -0.455 -1.101) 1.219 6.350 ( -1.209 -1.930 0.635) 2.364 6.435 ( -0.051 3.732 -0.120) 3.734 ======================= Grid point 103 (72/105) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -1.770 4.614 -9.702) 10.888 1.182 ( -1.987 -2.164 -6.434) 7.073 1.483 ( -1.371 0.826 0.430) 1.658 1.598 ( 1.192 -0.240 2.206) 2.519 1.661 ( -0.175 -0.505 -0.227) 0.581 1.892 ( 0.685 -0.655 3.189) 3.327 1.932 ( -2.605 3.111 1.758) 4.422 2.219 ( 1.391 0.669 1.288) 2.010 2.620 ( 5.578 -6.949 1.547) 9.044 4.027 ( 5.434 -4.981 -2.670) 7.840 4.617 ( -3.899 3.284 0.317) 5.108 4.656 ( -1.435 1.767 2.519) 3.395 4.978 ( 1.227 -0.731 0.429) 1.491 5.399 ( 0.634 -1.896 -1.123) 2.293 5.500 ( -3.552 3.955 0.476) 5.337 5.689 ( -1.867 0.550 -2.137) 2.891 5.935 ( 1.138 0.556 -0.545) 1.379 6.146 ( 1.751 0.733 0.655) 2.008 6.261 ( 0.258 -1.362 -0.952) 1.682 6.295 ( 0.341 -1.762 0.299) 1.819 6.476 ( -3.285 3.269 0.274) 4.643 ======================= Grid point 104 (73/105) ======================= q-point: (-0.60 -0.15 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -2.563 0.023 -7.623) 8.042 1.312 ( 1.734 3.551 -4.126) 5.713 1.481 ( 0.350 1.747 4.565) 4.901 1.611 ( -0.045 -0.234 3.966) 3.973 1.721 ( 2.664 4.933 -0.047) 5.607 1.893 ( 0.747 0.410 -2.692) 2.824 2.012 ( 1.267 4.773 -0.037) 4.939 2.243 ( 0.618 -1.295 -0.382) 1.485 2.560 ( 3.640 -6.964 2.671) 8.299 4.042 ( 5.223 -3.947 -2.737) 7.095 4.457 ( -8.080 -1.276 0.517) 8.196 4.778 ( 1.908 3.858 2.637) 5.047 4.990 ( 0.877 -0.372 0.529) 1.090 5.350 ( 0.001 -2.593 -0.070) 2.594 5.457 ( -5.492 1.434 -0.267) 5.682 5.638 ( -2.964 -0.143 -2.657) 3.983 6.023 ( 3.693 2.205 -0.511) 4.332 6.185 ( 1.621 -1.479 0.874) 2.362 6.256 ( 0.819 -0.179 -0.304) 0.892 6.318 ( 1.561 2.275 -1.050) 2.952 6.433 ( -4.322 0.428 1.025) 4.463 ======================= Grid point 110 (74/105) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -0.353 12.555 -0.000) 12.560 1.013 ( 0.162 13.486 -0.000) 13.487 1.247 ( 1.043 0.987 -0.000) 1.436 1.677 ( 1.913 2.775 -0.000) 3.371 1.708 ( -0.769 -0.385 0.000) 0.860 1.924 ( -2.685 3.322 -0.000) 4.271 2.059 ( 1.335 -0.271 0.000) 1.363 2.173 ( -0.456 0.497 -0.000) 0.675 2.710 ( 0.127 -2.567 0.000) 2.570 3.886 ( 0.252 3.878 -0.000) 3.886 4.575 ( -1.730 -8.527 0.000) 8.701 4.871 ( 0.868 -0.849 0.000) 1.215 5.135 ( 0.765 -4.140 0.000) 4.210 5.265 ( -1.015 1.717 -0.000) 1.994 5.332 ( 1.639 -1.473 0.000) 2.203 5.500 ( -0.727 2.788 -0.000) 2.882 6.030 ( -1.389 4.940 -0.000) 5.131 6.170 ( 1.233 1.889 -0.000) 2.256 6.256 ( 0.022 1.791 -0.000) 1.791 6.319 ( -0.569 -3.798 0.000) 3.840 6.491 ( 0.563 -0.772 0.000) 0.956 ======================= Grid point 111 (75/105) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -3.921 1.142 -0.000) 4.084 1.279 ( 4.545 1.724 -0.000) 4.861 1.309 ( 6.625 7.567 -0.000) 10.057 1.572 ( -1.452 -5.061 0.000) 5.265 1.803 ( -8.930 6.257 -0.000) 10.904 1.910 ( -4.862 2.416 -0.000) 5.429 2.005 ( -5.114 -2.058 0.000) 5.513 2.168 ( 0.295 1.354 -0.000) 1.385 2.714 ( 5.229 -2.216 0.000) 5.680 4.025 ( 3.483 6.648 -0.000) 7.506 4.420 ( 2.065 -7.135 0.000) 7.428 4.836 ( -1.603 -1.877 0.000) 2.469 5.087 ( 1.002 -2.940 0.000) 3.106 5.279 ( -1.427 2.178 -0.000) 2.604 5.362 ( 3.401 -0.508 -0.000) 3.439 5.554 ( 0.109 3.541 -0.000) 3.543 6.042 ( -4.445 2.610 -0.000) 5.155 6.198 ( -1.327 -2.191 0.000) 2.562 6.253 ( -1.114 0.559 -0.000) 1.247 6.287 ( 1.341 0.623 -0.000) 1.479 6.477 ( 0.071 -1.026 0.000) 1.028 ======================= Grid point 112 (76/105) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -3.468 1.070 -0.000) 3.630 1.363 ( -5.387 -3.688 0.000) 6.528 1.423 ( 2.041 3.540 -0.000) 4.086 1.553 ( 0.321 1.149 -0.000) 1.193 1.627 ( -9.984 1.921 -0.000) 10.167 1.801 ( -6.472 0.967 0.000) 6.544 1.904 ( -3.611 -0.224 0.000) 3.618 2.208 ( 2.099 -0.430 0.000) 2.143 2.796 ( 6.228 -1.920 0.000) 6.518 4.226 ( 6.214 2.642 -0.000) 6.752 4.401 ( 4.837 -1.270 0.000) 5.001 4.737 ( -3.211 -3.633 0.000) 4.849 5.050 ( -0.097 -2.303 0.000) 2.305 5.296 ( -2.967 4.110 -0.000) 5.069 5.433 ( 3.738 0.167 -0.000) 3.742 5.636 ( 0.912 3.507 -0.000) 3.623 5.964 ( -4.462 -0.786 0.000) 4.530 6.134 ( -1.226 -0.771 0.000) 1.448 6.232 ( -3.486 1.811 -0.000) 3.928 6.309 ( -0.311 0.098 -0.000) 0.326 6.471 ( 1.715 -1.304 0.000) 2.154 ======================= Grid point 113 (77/105) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -3.767 5.401 -0.000) 6.585 1.183 ( -2.913 1.264 -0.000) 3.175 1.417 ( -4.293 0.404 0.000) 4.312 1.536 ( -2.185 3.174 -0.000) 3.853 1.642 ( -2.783 5.838 -0.000) 6.468 1.704 ( -4.074 0.090 0.000) 4.075 1.902 ( 1.998 1.097 -0.000) 2.279 2.233 ( 1.992 -1.004 0.000) 2.230 2.835 ( 3.870 -4.672 0.000) 6.066 4.303 ( 5.566 -5.936 0.000) 8.137 4.516 ( 0.955 0.867 -0.000) 1.289 4.627 ( 1.062 -0.413 0.000) 1.140 4.994 ( -1.827 -1.070 0.000) 2.117 5.320 ( -3.565 4.686 -0.000) 5.888 5.471 ( 1.218 -2.162 0.000) 2.482 5.678 ( -1.319 0.320 -0.000) 1.357 5.924 ( 0.074 2.507 -0.000) 2.508 6.127 ( -0.348 1.718 -0.000) 1.753 6.212 ( -2.892 3.081 -0.000) 4.226 6.288 ( -1.251 -0.408 0.000) 1.315 6.473 ( 1.656 -2.349 0.000) 2.874 ======================= Grid point 115 (78/105) ======================= q-point: ( 0.17 -0.17 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -1.012 3.442 -0.000) 3.588 1.318 ( -2.713 -0.105 0.000) 2.715 1.352 ( 1.698 3.617 -0.000) 3.996 1.606 ( 0.049 7.872 -0.000) 7.872 1.626 ( -1.429 -3.132 0.000) 3.443 1.737 ( -2.186 9.939 -0.000) 10.177 1.992 ( 1.193 4.213 -0.000) 4.379 2.237 ( -0.456 -0.567 0.000) 0.728 2.770 ( 2.202 -7.337 0.000) 7.661 4.206 ( -3.994 -5.322 0.000) 6.654 4.466 ( 4.191 -5.912 0.000) 7.247 4.747 ( 3.666 2.406 -0.000) 4.385 4.974 ( -0.485 1.997 -0.000) 2.055 5.328 ( -3.193 2.834 -0.000) 4.269 5.404 ( -0.479 -4.273 0.000) 4.300 5.625 ( -2.668 -0.827 0.000) 2.793 6.032 ( 2.837 4.351 -0.000) 5.195 6.157 ( -1.944 2.904 -0.000) 3.495 6.228 ( -2.846 1.296 -0.000) 3.127 6.283 ( 1.709 2.057 -0.000) 2.675 6.443 ( 0.967 -3.050 0.000) 3.200 ======================= Grid point 116 (79/105) ======================= q-point: ( 0.17 -0.17 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -0.059 4.102 -0.000) 4.103 1.196 ( -2.540 -2.908 0.000) 3.861 1.296 ( -6.624 -5.529 0.000) 8.628 1.584 ( 3.024 0.532 -0.000) 3.070 1.787 ( -4.843 7.747 -0.000) 9.136 1.907 ( 1.488 7.201 -0.000) 7.353 2.058 ( -1.759 1.661 -0.000) 2.419 2.185 ( -2.933 0.273 0.000) 2.946 2.695 ( 3.352 -4.992 0.000) 6.013 4.012 ( -6.533 -2.880 0.000) 7.140 4.477 ( 7.525 -4.576 0.000) 8.807 4.824 ( 0.959 1.901 -0.000) 2.129 5.042 ( 3.322 1.454 -0.000) 3.626 5.305 ( -2.004 0.373 -0.000) 2.038 5.333 ( -0.205 -2.298 0.000) 2.307 5.562 ( -2.706 -0.392 0.000) 2.734 6.121 ( -4.272 2.278 -0.000) 4.841 6.175 ( -0.059 1.778 -0.000) 1.779 6.199 ( 1.398 0.764 -0.000) 1.594 6.334 ( 0.373 -1.334 0.000) 1.385 6.440 ( 1.625 1.254 -0.000) 2.053 ======================= Grid point 130 (80/105) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.389 1.088 -15.799) 15.841 0.931 ( 0.610 -10.078 -13.275) 16.678 1.282 ( -0.281 -9.968 -18.790) 21.272 1.629 ( -1.674 0.429 3.287) 3.714 1.648 ( 2.175 -1.842 3.603) 4.593 1.732 ( -0.439 -1.853 4.616) 4.994 2.109 ( -0.113 2.473 2.433) 3.471 2.152 ( 0.055 -1.613 2.455) 2.938 2.632 ( 0.055 0.717 7.568) 7.602 3.873 ( -0.018 -0.170 -1.084) 1.098 4.784 ( 0.206 6.331 2.599) 6.846 4.875 ( 0.453 -0.193 0.295) 0.574 4.938 ( -0.888 -2.176 4.847) 5.386 5.254 ( 0.293 -1.511 -3.349) 3.686 5.669 ( -0.407 4.431 -2.803) 5.259 5.728 ( 0.893 7.083 -4.071) 8.218 5.895 ( -0.815 -2.342 -1.602) 2.952 6.049 ( 0.168 -5.604 2.277) 6.051 6.183 ( -0.127 -1.617 -0.717) 1.773 6.203 ( 0.264 -3.490 0.228) 3.507 6.681 ( -0.028 5.417 -0.532) 5.443 ======================= Grid point 135 (81/105) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -1.401 2.992 1.862) 3.792 1.179 ( -2.473 0.241 -5.913) 6.414 1.229 ( 3.763 -3.080 2.048) 5.277 1.341 ( 5.410 -5.455 1.269) 7.787 1.585 ( -1.566 1.299 0.666) 2.141 1.693 ( 1.734 -1.381 0.536) 2.280 1.903 ( 1.768 -1.821 -0.605) 2.609 2.107 ( 0.514 -0.530 0.065) 0.741 2.990 ( -1.846 1.853 -0.020) 2.616 4.444 ( -6.024 5.496 2.238) 8.456 4.601 ( 1.499 1.074 -1.960) 2.691 4.673 ( -1.726 -0.812 -1.388) 2.359 4.852 ( 3.846 -3.288 0.981) 5.154 5.205 ( 1.203 -1.297 -0.001) 1.769 5.590 ( -1.262 1.253 -0.108) 1.782 5.676 ( -1.716 1.769 0.489) 2.512 5.863 ( 2.393 -2.361 0.005) 3.362 6.083 ( 0.766 -0.766 -0.006) 1.083 6.132 ( 0.852 -0.959 -0.042) 1.284 6.272 ( 0.351 -0.296 -0.032) 0.460 6.528 ( -0.850 0.851 -0.034) 1.203 ======================= Grid point 139 (82/105) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -0.167 1.927 -8.519) 8.736 1.353 ( 1.121 0.072 -1.631) 1.980 1.492 ( -0.360 -0.856 2.962) 3.104 1.611 ( -0.052 1.370 7.690) 7.811 1.813 ( 1.358 -6.292 -0.227) 6.441 1.884 ( 0.637 -3.225 -6.716) 7.477 2.074 ( -1.021 -0.530 -3.715) 3.889 2.169 ( -3.065 -1.334 2.415) 4.123 2.510 ( 1.840 -2.848 3.836) 5.120 4.000 ( -0.333 -4.734 -2.460) 5.345 4.445 ( -0.014 8.677 0.936) 8.727 4.830 ( 0.675 -0.251 2.087) 2.208 4.969 ( -0.989 -2.403 1.099) 2.821 5.334 ( 1.120 0.193 -0.325) 1.182 5.468 ( -0.392 5.851 -0.697) 5.905 5.643 ( 0.605 3.339 -2.724) 4.351 6.040 ( -0.953 -4.122 -0.353) 4.245 6.146 ( -1.406 -1.893 0.927) 2.534 6.262 ( 0.582 -0.939 -0.475) 1.203 6.352 ( 1.052 -3.514 -0.537) 3.707 6.439 ( -0.058 6.120 0.604) 6.150 ======================= Grid point 140 (83/105) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 0.662 4.321 -11.190) 12.014 1.273 ( -4.905 -5.961 -8.117) 11.202 1.485 ( 0.551 1.297 1.966) 2.419 1.600 ( -0.783 -1.749 4.443) 4.839 1.667 ( -0.929 -2.956 -0.679) 3.172 1.852 ( 3.169 -5.310 -1.145) 6.289 1.994 ( -3.784 2.048 1.306) 4.497 2.179 ( 2.760 -0.764 1.667) 3.313 2.520 ( 4.463 -4.151 4.364) 7.496 3.947 ( 2.769 -3.621 -1.687) 4.861 4.609 ( 0.755 7.021 1.625) 7.246 4.774 ( -6.575 0.278 1.057) 6.665 4.941 ( 2.389 -1.431 0.910) 2.930 5.372 ( 1.984 -0.842 -1.873) 2.856 5.556 ( -2.140 5.408 0.178) 5.818 5.714 ( -0.626 2.791 -2.129) 3.565 5.937 ( -1.407 -2.064 -0.715) 2.598 6.113 ( 1.709 -1.553 0.961) 2.501 6.246 ( 0.936 -2.330 -0.809) 2.638 6.289 ( 0.389 -3.351 0.036) 3.374 6.538 ( -2.710 5.962 0.073) 6.550 ======================= Grid point 141 (84/105) ======================= q-point: (-0.54 -0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -4.897 -1.535 -11.853) 12.916 1.236 ( 5.425 5.646 -7.900) 11.123 1.491 ( -1.101 0.369 3.215) 3.419 1.587 ( 2.027 -0.316 3.263) 3.854 1.674 ( 2.395 1.275 1.593) 3.146 1.838 ( 4.404 -3.428 -2.126) 5.972 2.015 ( -0.959 4.263 1.199) 4.531 2.208 ( 2.909 -2.646 -0.227) 3.939 2.497 ( 2.757 -4.799 5.513) 7.812 3.951 ( 3.944 -2.815 -1.721) 5.142 4.613 ( -7.483 -0.743 0.831) 7.566 4.754 ( 0.136 5.420 2.185) 5.846 4.967 ( 1.712 -0.933 0.678) 2.064 5.351 ( -0.121 -2.261 -1.798) 2.891 5.560 ( -5.047 2.102 0.420) 5.483 5.700 ( -3.462 0.705 -2.599) 4.386 5.959 ( 2.920 1.591 -0.715) 3.401 6.137 ( 3.292 -2.410 1.202) 4.253 6.230 ( 1.622 -0.413 -0.851) 1.878 6.276 ( 2.252 -0.453 -0.267) 2.313 6.539 ( -5.933 2.729 0.242) 6.535 ======================= Grid point 148 (85/105) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -3.298 0.443 0.000) 3.328 1.184 ( 4.335 3.246 -0.000) 5.416 1.241 ( 0.555 8.392 -0.000) 8.411 1.589 ( -0.271 -4.678 0.000) 4.686 1.883 ( 1.398 9.117 -0.000) 9.224 1.966 ( -1.171 1.021 -0.000) 1.554 2.062 ( -0.704 0.199 -0.000) 0.732 2.185 ( -1.153 0.356 -0.000) 1.207 2.647 ( 0.809 -4.000 0.000) 4.081 3.987 ( 0.350 6.508 -0.000) 6.518 4.416 ( -1.597 -7.806 0.000) 7.968 4.849 ( 0.399 -1.433 0.000) 1.487 5.063 ( 1.122 -3.473 0.000) 3.650 5.304 ( -1.043 2.643 -0.000) 2.841 5.317 ( 1.172 -0.133 -0.000) 1.180 5.556 ( -0.247 3.032 -0.000) 3.042 6.114 ( -2.661 3.577 -0.000) 4.458 6.203 ( 0.861 0.159 -0.000) 0.876 6.229 ( 2.189 -2.107 0.000) 3.039 6.299 ( -1.760 0.948 -0.000) 1.999 6.468 ( 1.074 -1.683 0.000) 1.996 ======================= Grid point 149 (86/105) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -3.146 0.455 0.000) 3.179 1.350 ( 4.470 3.386 -0.000) 5.607 1.399 ( 1.056 2.133 -0.000) 2.380 1.527 ( 0.633 0.312 -0.000) 0.705 1.867 ( -12.974 -1.430 0.000) 13.052 1.920 ( -5.184 0.768 0.000) 5.240 1.987 ( -3.724 -0.311 0.000) 3.736 2.172 ( 1.659 -0.960 0.000) 1.917 2.664 ( 7.139 -3.150 0.000) 7.803 4.127 ( 3.802 1.463 -0.000) 4.073 4.333 ( 2.187 0.423 -0.000) 2.228 4.796 ( -2.628 -2.109 0.000) 3.369 5.029 ( 1.796 -3.157 0.000) 3.632 5.347 ( -2.135 4.827 -0.000) 5.278 5.364 ( 3.122 0.637 -0.000) 3.186 5.621 ( 0.568 3.438 -0.000) 3.485 6.053 ( -4.697 -1.970 0.000) 5.094 6.150 ( -0.393 -1.593 0.000) 1.641 6.292 ( -2.515 2.550 -0.000) 3.582 6.299 ( 1.251 0.904 -0.000) 1.543 6.447 ( 0.949 -1.957 0.000) 2.175 ======================= Grid point 150 (87/105) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -2.540 6.318 -0.000) 6.809 1.305 ( -7.368 -2.584 0.000) 7.808 1.467 ( 0.294 1.568 -0.000) 1.595 1.562 ( 0.134 -0.190 0.000) 0.233 1.660 ( -3.315 0.547 0.000) 3.360 1.834 ( -6.640 2.843 -0.000) 7.223 1.890 ( -1.723 -1.084 0.000) 2.035 2.191 ( 2.308 -0.979 0.000) 2.507 2.734 ( 6.701 -4.760 0.000) 8.219 4.172 ( 6.905 -5.801 0.000) 9.018 4.479 ( 2.439 6.972 -0.000) 7.387 4.673 ( -4.577 -2.931 0.000) 5.435 5.003 ( 0.796 -2.220 0.000) 2.359 5.390 ( -3.417 5.040 -0.000) 6.090 5.437 ( 2.238 0.210 -0.000) 2.248 5.689 ( 0.001 1.951 -0.000) 1.951 5.942 ( -1.962 -0.917 0.000) 2.165 6.129 ( -0.006 0.159 -0.000) 0.159 6.276 ( -3.285 1.994 -0.000) 3.843 6.306 ( -0.469 -0.503 0.000) 0.688 6.446 ( 0.967 -0.669 0.000) 1.176 ======================= Grid point 152 (88/105) ======================= q-point: ( 0.22 0.78 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -7.026 3.002 -0.000) 7.640 1.276 ( 3.366 7.268 -0.000) 8.009 1.401 ( -4.028 -2.055 0.000) 4.522 1.610 ( 1.313 3.528 -0.000) 3.764 1.629 ( -0.312 -2.425 0.000) 2.445 1.806 ( -4.446 7.027 -0.000) 8.316 1.947 ( 3.153 3.466 -0.000) 4.686 2.224 ( 1.631 0.307 -0.000) 1.659 2.711 ( 4.114 -8.329 0.000) 9.289 4.180 ( 5.723 -6.388 0.000) 8.577 4.490 ( -5.885 -2.286 0.000) 6.313 4.673 ( 3.671 3.754 -0.000) 5.250 4.985 ( -0.215 0.099 -0.000) 0.237 5.397 ( -3.007 1.752 -0.000) 3.481 5.420 ( -1.881 -1.546 0.000) 2.434 5.673 ( -2.366 -0.456 0.000) 2.410 5.978 ( 2.582 2.904 -0.000) 3.886 6.167 ( 0.851 2.024 -0.000) 2.196 6.266 ( 0.019 0.670 -0.000) 0.671 6.286 ( -2.260 1.690 -0.000) 2.822 6.430 ( -0.353 -1.709 0.000) 1.745 ======================= Grid point 154 (89/105) ======================= q-point: ( 0.22 -0.22 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -0.301 2.720 -0.000) 2.737 1.287 ( -4.125 -1.600 0.000) 4.424 1.382 ( -2.333 -0.618 0.000) 2.413 1.559 ( -0.092 -2.176 0.000) 2.178 1.799 ( 3.068 9.939 -0.000) 10.402 1.910 ( -1.641 7.564 -0.000) 7.740 2.063 ( 1.400 2.628 -0.000) 2.977 2.233 ( -1.662 -0.556 0.000) 1.753 2.621 ( 4.320 -7.301 0.000) 8.484 4.122 ( -2.833 -3.261 0.000) 4.319 4.370 ( 1.642 -3.990 0.000) 4.315 4.791 ( 2.387 2.237 -0.000) 3.271 5.000 ( 1.208 0.563 -0.000) 1.333 5.336 ( -0.584 -2.478 0.000) 2.546 5.368 ( -4.118 1.266 -0.000) 4.308 5.614 ( -2.747 -0.247 0.000) 2.758 6.099 ( 3.698 2.740 -0.000) 4.603 6.193 ( 0.192 -0.511 0.000) 0.545 6.236 ( -3.873 1.131 -0.000) 4.035 6.330 ( -0.450 1.388 -0.000) 1.459 6.403 ( 2.027 -0.293 -0.000) 2.048 ======================= Grid point 168 (90/105) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.000 -0.000 -15.802) 15.802 0.814 ( 0.000 -0.000 -15.802) 15.802 1.171 ( 0.000 -0.000 -24.133) 24.133 1.630 ( -0.000 0.000 3.629) 3.629 1.630 ( -0.000 0.000 3.629) 3.629 1.718 ( -0.000 0.000 5.405) 5.405 2.134 ( -0.000 0.000 3.046) 3.046 2.134 ( -0.000 0.000 3.046) 3.046 2.640 ( -0.000 0.000 8.456) 8.456 3.872 ( 0.000 -0.000 -0.792) 0.792 4.870 ( 0.000 -0.000 -0.276) 0.276 4.870 ( 0.000 -0.000 -0.276) 0.276 4.893 ( -0.000 0.000 8.164) 8.164 5.240 ( 0.000 -0.000 -4.081) 4.081 5.709 ( 0.000 -0.000 -3.202) 3.202 5.871 ( 0.000 -0.000 -2.079) 2.079 5.871 ( 0.000 -0.000 -2.079) 2.079 5.927 ( -0.000 0.000 2.375) 2.375 6.167 ( 0.000 -0.000 -0.705) 0.705 6.167 ( 0.000 -0.000 -0.705) 0.705 6.739 ( -0.000 0.000 0.281) 0.281 ======================= Grid point 177 (91/105) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -0.612 3.322 -12.504) 12.953 1.310 ( 1.333 -4.818 -6.844) 8.475 1.488 ( -0.728 0.550 3.869) 3.975 1.601 ( 0.997 -2.371 5.446) 6.023 1.688 ( -0.354 -5.913 3.219) 6.742 1.800 ( 0.674 -4.977 -8.372) 9.763 2.067 ( -1.208 -0.071 -2.176) 2.490 2.138 ( -1.054 -1.980 2.575) 3.415 2.465 ( 1.066 -1.846 7.178) 7.488 3.923 ( -0.141 -3.163 -1.233) 3.398 4.604 ( -0.150 7.459 1.230) 7.562 4.835 ( 2.020 0.816 2.010) 2.964 4.928 ( -2.407 -1.966 0.687) 3.183 5.338 ( 0.995 0.229 -2.219) 2.443 5.578 ( -0.146 5.546 0.241) 5.554 5.713 ( 0.537 4.013 -2.579) 4.800 5.971 ( -1.055 -3.055 -0.772) 3.323 6.094 ( -0.599 -3.541 1.245) 3.801 6.234 ( 0.371 -1.783 -0.576) 1.910 6.278 ( 0.568 -3.905 -0.386) 3.965 6.566 ( -0.040 6.792 0.150) 6.793 ======================= Grid point 178 (92/105) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 3.585 2.245 -10.448) 11.272 1.166 ( -2.733 -3.500 -12.357) 13.130 1.504 ( 0.137 0.815 2.071) 2.230 1.560 ( 0.297 -2.130 4.479) 4.968 1.626 ( 2.571 -1.688 2.815) 4.169 1.757 ( 3.401 -3.753 -7.201) 8.804 2.036 ( -1.426 2.281 2.262) 3.515 2.145 ( 3.332 -2.848 0.489) 4.410 2.457 ( 1.517 -2.162 8.320) 8.729 3.897 ( 1.774 -1.695 -0.383) 2.483 4.700 ( -1.543 2.203 2.959) 3.998 4.802 ( -4.896 2.732 0.076) 5.607 4.924 ( 2.708 -0.755 0.809) 2.925 5.351 ( 0.218 -1.012 -3.598) 3.744 5.640 ( -3.133 3.186 1.490) 4.710 5.765 ( -3.137 2.559 -2.240) 4.627 5.918 ( 1.053 0.036 -1.054) 1.490 6.066 ( 4.008 -3.641 1.257) 5.559 6.204 ( 0.789 -1.125 -1.067) 1.740 6.239 ( 1.728 -2.061 -0.439) 2.726 6.638 ( -4.087 4.115 0.234) 5.805 ======================= Grid point 186 (93/105) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -0.498 0.053 0.000) 0.500 1.284 ( 1.794 4.066 -0.000) 4.444 1.374 ( 0.558 4.661 -0.000) 4.695 1.533 ( -0.888 -1.090 0.000) 1.406 1.933 ( 3.073 -3.494 0.000) 4.654 2.007 ( 2.108 1.963 -0.000) 2.880 2.070 ( -3.748 1.005 -0.000) 3.880 2.177 ( -4.032 -1.166 0.000) 4.197 2.561 ( 2.153 -4.956 0.000) 5.404 4.090 ( 0.054 1.567 -0.000) 1.568 4.321 ( -0.988 0.354 -0.000) 1.049 4.821 ( 0.325 -1.392 0.000) 1.430 5.004 ( 0.456 -2.725 0.000) 2.763 5.321 ( 0.952 0.621 -0.000) 1.137 5.375 ( -0.596 4.706 -0.000) 4.744 5.614 ( 0.194 3.043 -0.000) 3.050 6.128 ( -1.372 -4.479 0.000) 4.685 6.153 ( -1.345 0.143 0.000) 1.352 6.268 ( 1.747 1.926 -0.000) 2.600 6.326 ( -1.108 3.021 -0.000) 3.217 6.425 ( 1.504 -2.806 0.000) 3.183 ======================= Grid point 187 (94/105) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -3.014 5.559 -0.000) 6.323 1.383 ( 0.511 0.397 -0.000) 0.647 1.424 ( 1.611 0.865 -0.000) 1.828 1.542 ( 1.315 0.334 -0.000) 1.356 1.780 ( -6.750 -6.039 0.000) 9.057 1.947 ( -4.625 -0.084 0.000) 4.626 1.963 ( -6.480 -1.213 0.000) 6.593 2.145 ( 2.547 -1.294 0.000) 2.857 2.589 ( 8.115 -4.928 0.000) 9.494 4.065 ( 3.947 -5.403 0.000) 6.691 4.443 ( 1.181 8.346 -0.000) 8.429 4.764 ( -4.363 -1.017 0.000) 4.480 4.972 ( 1.981 -2.664 0.000) 3.319 5.382 ( 2.852 1.050 -0.000) 3.039 5.450 ( -2.217 5.592 -0.000) 6.016 5.683 ( 0.506 3.034 -0.000) 3.076 5.994 ( -3.275 -3.248 0.000) 4.612 6.128 ( 0.057 -1.182 0.000) 1.183 6.289 ( 1.068 -1.024 0.000) 1.479 6.339 ( -2.101 -0.760 0.000) 2.234 6.438 ( 0.138 3.002 -0.000) 3.005 ======================= Grid point 189 (95/105) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -1.407 7.899 -0.000) 8.024 1.268 ( -5.485 -0.929 0.000) 5.563 1.473 ( -2.658 -1.654 0.000) 3.131 1.554 ( 3.481 -0.302 -0.000) 3.494 1.644 ( -0.810 -1.571 0.000) 1.767 1.867 ( -0.640 0.480 -0.000) 0.800 1.914 ( -1.675 3.823 -0.000) 4.174 2.184 ( 2.463 0.390 -0.000) 2.494 2.610 ( 6.467 -8.262 0.000) 10.492 4.059 ( 6.048 -5.571 0.000) 8.223 4.614 ( 0.481 6.800 -0.000) 6.817 4.628 ( -5.941 -1.770 0.000) 6.199 4.973 ( 1.508 -0.891 0.000) 1.752 5.415 ( 0.120 -1.647 0.000) 1.652 5.488 ( -3.772 4.063 -0.000) 5.544 5.713 ( -1.725 0.804 -0.000) 1.903 5.942 ( 0.952 0.873 -0.000) 1.292 6.138 ( 1.901 0.565 -0.000) 1.983 6.272 ( -0.232 -2.199 0.000) 2.211 6.293 ( 0.839 -0.717 0.000) 1.103 6.472 ( -3.513 3.174 -0.000) 4.734 ======================= Grid point 191 (96/105) ======================= q-point: ( 0.28 0.72 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -6.483 2.244 -0.000) 6.860 1.352 ( -3.129 -2.020 0.000) 3.725 1.388 ( 1.679 3.032 -0.000) 3.466 1.564 ( 0.084 -2.673 0.000) 2.674 1.717 ( 5.000 6.424 -0.000) 8.140 1.934 ( -0.222 5.767 -0.000) 5.771 2.013 ( 3.106 3.219 -0.000) 4.474 2.239 ( 1.018 0.406 -0.000) 1.096 2.532 ( 4.970 -9.346 0.000) 10.585 4.076 ( 5.507 -4.216 0.000) 6.936 4.453 ( -8.027 -1.497 0.000) 8.165 4.746 ( 1.976 3.795 -0.000) 4.279 4.984 ( 0.825 -0.658 0.000) 1.055 5.350 ( -1.033 -2.383 0.000) 2.598 5.459 ( -5.053 1.847 -0.000) 5.380 5.668 ( -3.002 0.046 0.000) 3.003 6.028 ( 3.569 2.219 -0.000) 4.203 6.174 ( 1.831 -1.646 0.000) 2.462 6.261 ( 0.626 0.060 -0.000) 0.629 6.330 ( 2.313 2.042 -0.000) 3.085 6.421 ( -5.138 0.522 0.000) 5.165 ======================= Grid point 216 (97/105) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -0.598 1.118 -12.557) 12.621 1.187 ( 0.725 -6.776 -10.044) 12.138 1.506 ( -0.794 1.212 2.526) 2.912 1.550 ( 1.439 -2.094 4.991) 5.601 1.599 ( -0.643 -3.773 3.490) 5.180 1.725 ( 0.089 -2.432 -11.633) 11.885 2.070 ( -0.656 0.263 0.890) 1.136 2.096 ( 0.270 -2.137 2.281) 3.138 2.440 ( 0.182 -0.837 9.643) 9.681 3.881 ( -0.021 -1.291 0.224) 1.310 4.713 ( -0.191 3.874 3.051) 4.934 4.859 ( 2.307 1.455 0.717) 2.820 4.893 ( -2.273 -1.624 0.281) 2.808 5.344 ( 0.266 0.426 -4.386) 4.415 5.671 ( -0.006 3.846 2.036) 4.352 5.797 ( 0.242 4.944 -2.196) 5.415 5.924 ( -0.570 -1.856 -1.037) 2.201 6.011 ( 0.097 -5.169 1.079) 5.281 6.202 ( -0.095 -1.362 -0.896) 1.634 6.214 ( 0.248 -2.562 -0.824) 2.703 6.680 ( -0.008 4.674 0.401) 4.691 ======================= Grid point 225 (98/105) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -0.777 6.079 -0.000) 6.128 1.340 ( 1.389 2.210 -0.000) 2.611 1.416 ( 0.548 -0.029 -0.000) 0.548 1.533 ( -0.562 0.343 -0.000) 0.659 1.818 ( 2.770 -8.124 0.000) 8.583 1.988 ( -0.132 -3.154 0.000) 3.157 2.081 ( 3.294 -0.347 -0.000) 3.312 2.155 ( -9.624 -0.964 0.000) 9.673 2.462 ( 3.454 -5.311 0.000) 6.335 4.030 ( -0.354 -5.273 0.000) 5.285 4.435 ( -0.299 8.743 -0.000) 8.748 4.802 ( 1.150 -0.442 0.000) 1.232 4.959 ( -1.157 -2.030 0.000) 2.337 5.339 ( 1.180 1.197 -0.000) 1.681 5.474 ( -0.276 5.418 -0.000) 5.426 5.674 ( 0.448 3.275 -0.000) 3.305 6.045 ( -1.136 -3.933 0.000) 4.094 6.135 ( -1.338 -2.008 0.000) 2.413 6.269 ( 0.769 -1.068 0.000) 1.316 6.356 ( 0.408 -3.534 0.000) 3.558 6.433 ( 0.470 6.393 -0.000) 6.410 ======================= Grid point 227 (99/105) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -2.446 5.109 -0.000) 5.664 1.364 ( -2.679 -1.669 0.000) 3.157 1.448 ( 3.955 1.397 -0.000) 4.194 1.526 ( 0.291 -2.139 0.000) 2.158 1.659 ( -0.458 -6.283 0.000) 6.299 1.894 ( -2.496 -2.557 0.000) 3.573 1.980 ( -5.246 1.210 -0.000) 5.384 2.134 ( 2.737 0.111 -0.000) 2.739 2.475 ( 7.267 -6.918 0.000) 10.034 3.967 ( 3.357 -4.531 0.000) 5.639 4.591 ( 0.578 6.370 -0.000) 6.397 4.762 ( -6.173 0.957 0.000) 6.247 4.932 ( 2.422 -1.415 0.000) 2.805 5.398 ( 1.592 0.504 -0.000) 1.670 5.547 ( -2.223 4.371 -0.000) 4.904 5.736 ( -0.749 2.664 -0.000) 2.767 5.948 ( -1.512 -1.566 0.000) 2.176 6.101 ( 1.907 -1.781 0.000) 2.609 6.256 ( 1.241 -2.399 0.000) 2.701 6.289 ( -0.036 -2.912 0.000) 2.912 6.536 ( -2.706 5.890 -0.000) 6.482 ======================= Grid point 229 (100/105) ======================= q-point: ( 0.33 0.67 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -5.335 1.330 -0.000) 5.498 1.335 ( 2.392 4.739 -0.000) 5.308 1.416 ( -3.325 -3.545 0.000) 4.861 1.539 ( 2.908 -1.213 0.000) 3.151 1.625 ( 4.152 0.130 -0.000) 4.154 1.895 ( 2.947 1.922 -0.000) 3.518 1.990 ( -0.345 4.192 -0.000) 4.207 2.201 ( 2.786 0.771 -0.000) 2.891 2.434 ( 5.256 -9.234 0.000) 10.625 3.972 ( 4.882 -3.397 0.000) 5.948 4.603 ( -6.479 -0.962 0.000) 6.550 4.731 ( -1.044 5.389 -0.000) 5.489 4.960 ( 1.831 -1.006 0.000) 2.089 5.376 ( -1.541 -1.789 0.000) 2.361 5.549 ( -4.141 2.181 -0.000) 4.680 5.729 ( -3.306 0.881 -0.000) 3.421 5.967 ( 2.769 1.546 -0.000) 3.171 6.124 ( 3.376 -2.521 0.000) 4.213 6.241 ( 1.316 -0.406 0.000) 1.377 6.280 ( 2.384 -0.391 -0.000) 2.416 6.535 ( -6.084 2.769 -0.000) 6.684 ======================= Grid point 256 (101/105) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 0.000 -0.000 -11.420) 11.420 1.111 ( 0.000 -0.000 -11.420) 11.420 1.531 ( -0.000 0.000 5.412) 5.412 1.531 ( -0.000 0.000 5.412) 5.412 1.548 ( 0.000 -0.000 -1.335) 1.335 1.705 ( 0.000 -0.000 -13.534) 13.534 2.073 ( -0.000 0.000 2.262) 2.262 2.073 ( -0.000 0.000 2.262) 2.262 2.432 ( -0.000 0.000 10.473) 10.473 3.870 ( -0.000 0.000 0.879) 0.879 4.751 ( -0.000 0.000 4.509) 4.509 4.875 ( 0.000 -0.000 -0.175) 0.175 4.875 ( 0.000 -0.000 -0.175) 0.175 5.350 ( 0.000 -0.000 -5.383) 5.383 5.710 ( -0.000 0.000 2.873) 2.873 5.901 ( 0.000 -0.000 -0.125) 0.125 5.905 ( 0.000 -0.000 -0.980) 0.980 5.905 ( 0.000 -0.000 -0.980) 0.980 6.189 ( 0.000 -0.000 -1.073) 1.073 6.189 ( 0.000 -0.000 -1.073) 1.073 6.727 ( -0.000 0.000 0.702) 0.702 ======================= Grid point 267 (102/105) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -1.712 5.560 -0.000) 5.817 1.365 ( 0.787 -1.200 0.000) 1.435 1.397 ( 1.321 0.062 -0.000) 1.322 1.523 ( -0.288 -1.762 0.000) 1.785 1.648 ( 1.515 -8.734 0.000) 8.865 1.918 ( 0.168 -3.130 0.000) 3.135 2.067 ( 3.216 -0.817 0.000) 3.318 2.134 ( -7.986 -1.436 0.000) 8.114 2.363 ( 3.132 -4.957 0.000) 5.864 3.937 ( -0.166 -4.218 0.000) 4.221 4.590 ( -0.366 6.731 -0.000) 6.741 4.811 ( 2.162 1.487 -0.000) 2.624 4.923 ( -2.237 -1.794 0.000) 2.868 5.368 ( 1.012 1.851 -0.000) 2.109 5.569 ( -0.073 4.302 -0.000) 4.303 5.741 ( 0.258 3.830 -0.000) 3.839 5.981 ( -0.904 -2.790 0.000) 2.933 6.080 ( -0.594 -3.662 0.000) 3.710 6.242 ( 0.292 -1.624 0.000) 1.650 6.284 ( 0.531 -3.683 0.000) 3.721 6.563 ( 0.027 6.764 -0.000) 6.764 ======================= Grid point 269 (103/105) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 0.448 0.703 -0.000) 0.834 1.357 ( -0.477 -0.097 0.000) 0.486 1.459 ( -0.863 -3.383 0.000) 3.491 1.461 ( 4.141 -0.710 -0.000) 4.201 1.565 ( 2.254 -2.969 0.000) 3.728 1.884 ( -1.828 1.280 -0.000) 2.232 2.007 ( -1.756 1.902 -0.000) 2.589 2.140 ( 3.558 -0.200 -0.000) 3.563 2.340 ( 4.353 -6.444 0.000) 7.776 3.900 ( 2.573 -2.478 0.000) 3.572 4.667 ( -1.144 1.756 -0.000) 2.096 4.802 ( -5.059 2.819 -0.000) 5.791 4.916 ( 2.598 -0.613 0.000) 2.670 5.401 ( -0.902 0.059 0.000) 0.904 5.611 ( -2.266 2.292 -0.000) 3.223 5.789 ( -2.811 2.776 -0.000) 3.951 5.931 ( 0.755 -0.252 0.000) 0.796 6.052 ( 3.921 -3.414 0.000) 5.199 6.218 ( 0.835 -0.969 0.000) 1.279 6.245 ( 1.414 -1.856 0.000) 2.334 6.634 ( -3.952 3.950 -0.000) 5.588 ======================= Grid point 308 (104/105) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -1.341 -3.007 0.000) 3.292 1.316 ( 1.089 -2.676 0.000) 2.889 1.421 ( 0.224 1.348 -0.000) 1.367 1.464 ( 0.110 -3.077 0.000) 3.079 1.541 ( 0.154 -2.478 0.000) 2.483 1.908 ( 0.311 2.313 -0.000) 2.333 2.053 ( 1.316 -0.617 0.000) 1.453 2.095 ( -2.757 -2.798 0.000) 3.928 2.283 ( 0.918 -3.141 0.000) 3.273 3.875 ( -0.025 -2.158 0.000) 2.159 4.678 ( -0.168 2.677 -0.000) 2.683 4.852 ( 1.868 2.318 -0.000) 2.977 4.892 ( -1.822 -1.384 0.000) 2.288 5.406 ( 0.280 1.932 -0.000) 1.953 5.633 ( -0.004 2.301 -0.000) 2.301 5.820 ( -0.054 4.533 -0.000) 4.533 5.936 ( -0.092 -1.956 0.000) 1.959 6.001 ( -0.128 -4.518 0.000) 4.520 6.214 ( -0.212 -1.144 0.000) 1.164 6.225 ( 0.350 -2.274 0.000) 2.301 6.674 ( -0.001 4.407 -0.000) 4.407 ======================= Grid point 350 (105/105) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 1.25e-05 1.25e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 0.000 -0.000 -0.000) 0.000 1.272 ( 0.000 -0.000 -0.000) 0.000 1.435 ( 0.000 -0.000 -0.000) 0.000 1.435 ( 0.000 -0.000 -0.000) 0.000 1.520 ( 0.000 -0.000 -0.000) 0.000 1.958 ( 0.000 -0.000 -0.000) 0.000 2.047 ( 0.000 -0.000 -0.000) 0.000 2.047 ( 0.000 -0.000 -0.000) 0.000 2.253 ( 0.000 -0.000 -0.000) 0.000 3.855 ( 0.000 -0.000 -0.000) 0.000 4.702 ( 0.000 -0.000 -0.000) 0.000 4.877 ( 0.000 -0.000 -0.000) 0.000 4.877 ( 0.000 -0.000 -0.000) 0.000 5.427 ( 0.000 -0.000 -0.000) 0.000 5.655 ( -0.000 0.000 0.000) 0.000 5.907 ( 0.000 -0.000 -0.000) 0.000 5.915 ( 0.000 -0.000 -0.000) 0.000 5.915 ( 0.000 -0.000 -0.000) 0.000 6.203 ( 0.000 -0.000 -0.000) 0.000 6.203 ( 0.000 -0.000 -0.000) 0.000 6.718 ( 0.000 -0.000 -0.000) 0.000 =================== 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 3/13608 10.0 203.158 203.158 179.785 0.000 -0.000 0.000 3/13608 20.0 61.602 61.602 70.011 0.000 -0.000 0.000 3/13608 30.0 38.805 38.805 45.147 0.000 -0.000 0.000 3/13608 40.0 28.480 28.480 32.866 0.000 -0.000 0.000 3/13608 50.0 22.101 22.101 25.269 0.000 -0.000 0.000 3/13608 60.0 17.816 17.816 20.214 0.000 -0.000 0.000 3/13608 70.0 14.821 14.821 16.710 0.000 -0.000 0.000 3/13608 80.0 12.653 12.653 14.190 0.000 -0.000 0.000 3/13608 90.0 11.030 11.030 12.315 0.000 -0.000 0.000 3/13608 100.0 9.777 9.777 10.874 0.000 -0.000 0.000 3/13608 110.0 8.784 8.784 9.737 0.000 -0.000 0.000 3/13608 120.0 7.978 7.978 8.819 0.000 -0.000 0.000 3/13608 130.0 7.311 7.311 8.063 0.000 -0.000 0.000 3/13608 140.0 6.751 6.751 7.429 0.000 -0.000 0.000 3/13608 150.0 6.272 6.272 6.890 0.000 -0.000 0.000 3/13608 160.0 5.860 5.860 6.426 0.000 -0.000 0.000 3/13608 170.0 5.499 5.499 6.023 0.000 -0.000 0.000 3/13608 180.0 5.182 5.182 5.668 0.000 -0.000 0.000 3/13608 190.0 4.901 4.901 5.354 0.000 -0.000 0.000 3/13608 200.0 4.649 4.649 5.074 0.000 -0.000 0.000 3/13608 210.0 4.423 4.423 4.823 0.000 -0.000 0.000 3/13608 220.0 4.218 4.218 4.596 0.000 -0.000 0.000 3/13608 230.0 4.031 4.031 4.389 0.000 -0.000 0.000 3/13608 240.0 3.861 3.861 4.201 0.000 -0.000 0.000 3/13608 250.0 3.705 3.705 4.029 0.000 -0.000 0.000 3/13608 260.0 3.562 3.562 3.871 0.000 -0.000 0.000 3/13608 270.0 3.429 3.429 3.724 0.000 -0.000 0.000 3/13608 280.0 3.306 3.306 3.589 0.000 -0.000 0.000 3/13608 290.0 3.191 3.191 3.463 0.000 -0.000 0.000 3/13608 300.0 3.085 3.085 3.346 0.000 -0.000 0.000 3/13608 310.0 2.985 2.985 3.237 0.000 -0.000 0.000 3/13608 320.0 2.892 2.892 3.135 0.000 -0.000 0.000 3/13608 330.0 2.805 2.805 3.039 0.000 -0.000 0.000 3/13608 340.0 2.722 2.722 2.949 0.000 -0.000 0.000 3/13608 350.0 2.645 2.645 2.864 0.000 -0.000 0.000 3/13608 360.0 2.571 2.571 2.784 0.000 -0.000 0.000 3/13608 370.0 2.502 2.502 2.708 0.000 -0.000 0.000 3/13608 380.0 2.437 2.437 2.637 0.000 -0.000 0.000 3/13608 390.0 2.375 2.375 2.569 0.000 -0.000 0.000 3/13608 400.0 2.316 2.316 2.504 0.000 -0.000 0.000 3/13608 410.0 2.259 2.259 2.443 0.000 -0.000 0.000 3/13608 420.0 2.206 2.206 2.385 0.000 -0.000 0.000 3/13608 430.0 2.155 2.155 2.329 0.000 -0.000 0.000 3/13608 440.0 2.106 2.106 2.276 0.000 -0.000 0.000 3/13608 450.0 2.060 2.060 2.226 0.000 -0.000 0.000 3/13608 460.0 2.015 2.015 2.177 0.000 -0.000 0.000 3/13608 470.0 1.973 1.973 2.131 0.000 -0.000 0.000 3/13608 480.0 1.932 1.932 2.087 0.000 -0.000 0.000 3/13608 490.0 1.893 1.893 2.044 0.000 -0.000 0.000 3/13608 500.0 1.855 1.855 2.003 0.000 -0.000 0.000 3/13608 510.0 1.819 1.819 1.964 0.000 -0.000 0.000 3/13608 520.0 1.785 1.785 1.926 0.000 -0.000 0.000 3/13608 530.0 1.751 1.751 1.890 0.000 -0.000 0.000 3/13608 540.0 1.719 1.719 1.855 0.000 -0.000 0.000 3/13608 550.0 1.688 1.688 1.821 0.000 -0.000 0.000 3/13608 560.0 1.658 1.658 1.789 0.000 -0.000 0.000 3/13608 570.0 1.629 1.629 1.758 0.000 -0.000 0.000 3/13608 580.0 1.601 1.601 1.727 0.000 -0.000 0.000 3/13608 590.0 1.574 1.574 1.698 0.000 -0.000 0.000 3/13608 600.0 1.548 1.548 1.670 0.000 -0.000 0.000 3/13608 610.0 1.523 1.523 1.643 0.000 -0.000 0.000 3/13608 620.0 1.499 1.499 1.616 0.000 -0.000 0.000 3/13608 630.0 1.475 1.475 1.591 0.000 -0.000 0.000 3/13608 640.0 1.452 1.452 1.566 0.000 -0.000 0.000 3/13608 650.0 1.430 1.430 1.542 0.000 -0.000 0.000 3/13608 660.0 1.409 1.409 1.519 0.000 -0.000 0.000 3/13608 670.0 1.388 1.388 1.496 0.000 -0.000 0.000 3/13608 680.0 1.368 1.368 1.474 0.000 -0.000 0.000 3/13608 690.0 1.348 1.348 1.453 0.000 -0.000 0.000 3/13608 700.0 1.329 1.329 1.432 0.000 -0.000 0.000 3/13608 710.0 1.310 1.310 1.412 0.000 -0.000 0.000 3/13608 720.0 1.292 1.292 1.393 0.000 -0.000 0.000 3/13608 730.0 1.275 1.275 1.374 0.000 -0.000 0.000 3/13608 740.0 1.258 1.258 1.355 0.000 -0.000 0.000 3/13608 750.0 1.241 1.241 1.337 0.000 -0.000 0.000 3/13608 760.0 1.225 1.225 1.320 0.000 -0.000 0.000 3/13608 770.0 1.209 1.209 1.302 0.000 -0.000 0.000 3/13608 780.0 1.194 1.194 1.286 0.000 -0.000 0.000 3/13608 790.0 1.179 1.179 1.270 0.000 -0.000 0.000 3/13608 800.0 1.164 1.164 1.254 0.000 -0.000 0.000 3/13608 810.0 1.150 1.150 1.238 0.000 -0.000 0.000 3/13608 820.0 1.136 1.136 1.223 0.000 -0.000 0.000 3/13608 830.0 1.122 1.122 1.209 0.000 -0.000 0.000 3/13608 840.0 1.109 1.109 1.194 0.000 -0.000 0.000 3/13608 850.0 1.096 1.096 1.180 0.000 -0.000 0.000 3/13608 860.0 1.084 1.084 1.167 0.000 -0.000 0.000 3/13608 870.0 1.071 1.071 1.153 0.000 -0.000 0.000 3/13608 880.0 1.059 1.059 1.140 0.000 -0.000 0.000 3/13608 890.0 1.047 1.047 1.128 0.000 -0.000 0.000 3/13608 900.0 1.036 1.036 1.115 0.000 -0.000 0.000 3/13608 910.0 1.025 1.025 1.103 0.000 -0.000 0.000 3/13608 920.0 1.013 1.013 1.091 0.000 -0.000 0.000 3/13608 930.0 1.003 1.003 1.079 0.000 -0.000 0.000 3/13608 940.0 0.992 0.992 1.068 0.000 -0.000 0.000 3/13608 950.0 0.982 0.982 1.057 0.000 -0.000 0.000 3/13608 960.0 0.972 0.972 1.046 0.000 -0.000 0.000 3/13608 970.0 0.962 0.962 1.035 0.000 -0.000 0.000 3/13608 980.0 0.952 0.952 1.024 0.000 -0.000 0.000 3/13608 990.0 0.942 0.942 1.014 0.000 -0.000 0.000 3/13608 1000.0 0.933 0.933 1.004 0.000 -0.000 0.000 3/13608 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:08:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|