----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:25:18]------------------------- 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 -2.870376429999999 2.870376429999999 5.361805780000000 b 2.870376429999999 -2.870376429999999 5.361805780000000 c 2.870376429999999 2.870376429999999 -5.361805780000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 *2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 *3 Se 0.12154606141227 0.58588724272015 0.98578066247483 78.960 4 Se 0.60010658024532 0.13576539893744 0.01421933752517 78.960 5 Se 0.41411275727985 0.39989341975468 0.53565881869212 78.960 6 Se 0.86423460106256 0.87845393858773 0.46434118130788 78.960 *7 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.740752859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.740752859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.723611560000000 Atomic positions (fractional): *1 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 1 *2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 2 3 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 1 4 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 2 *5 Se 0.22506092189136 0.76071974058348 0.36082632082880 78.960 > 3 6 Se 0.77493907810864 0.23928025941652 0.36082632082880 78.960 > 4 7 Se 0.26071974058348 0.27493907810864 0.13917367917120 78.960 > 5 8 Se 0.73928025941652 0.72506092189136 0.13917367917120 78.960 > 6 9 Se 0.72506092189136 0.26071974058348 0.86082632082880 78.960 > 3 10 Se 0.27493907810864 0.73928025941652 0.86082632082880 78.960 > 4 11 Se 0.76071974058348 0.77493907810864 0.63917367917120 78.960 > 5 12 Se 0.23928025941652 0.22506092189136 0.63917367917120 78.960 > 6 *13 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 7 14 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.481505719999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.481505719999998 0.000000000000000 c 0.000000000000000 0.000000000000000 21.447223120000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 *9 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 2 10 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 2 11 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 2 12 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 2 13 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 2 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 2 15 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 2 16 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 2 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 2 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 2 27 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 2 28 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 2 29 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 2 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 2 31 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 2 32 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 2 *33 Se 0.11253046094568 0.38035987029174 0.18041316041440 78.960 > 3 34 Se 0.61253046094568 0.38035987029174 0.18041316041440 78.960 > 3 35 Se 0.11253046094568 0.88035987029174 0.18041316041440 78.960 > 3 36 Se 0.61253046094568 0.88035987029174 0.18041316041440 78.960 > 3 37 Se 0.11253046094568 0.38035987029174 0.68041316041440 78.960 > 3 38 Se 0.61253046094568 0.38035987029174 0.68041316041440 78.960 > 3 39 Se 0.11253046094568 0.88035987029174 0.68041316041440 78.960 > 3 40 Se 0.61253046094568 0.88035987029174 0.68041316041440 78.960 > 3 41 Se 0.38746953905432 0.11964012970826 0.18041316041440 78.960 > 4 42 Se 0.88746953905432 0.11964012970826 0.18041316041440 78.960 > 4 43 Se 0.38746953905432 0.61964012970826 0.18041316041440 78.960 > 4 44 Se 0.88746953905432 0.61964012970826 0.18041316041440 78.960 > 4 45 Se 0.38746953905432 0.11964012970826 0.68041316041440 78.960 > 4 46 Se 0.88746953905432 0.11964012970826 0.68041316041440 78.960 > 4 47 Se 0.38746953905432 0.61964012970826 0.68041316041440 78.960 > 4 48 Se 0.88746953905432 0.61964012970826 0.68041316041440 78.960 > 4 49 Se 0.13035987029174 0.13746953905432 0.06958683958560 78.960 > 5 50 Se 0.63035987029174 0.13746953905432 0.06958683958560 78.960 > 5 51 Se 0.13035987029174 0.63746953905432 0.06958683958560 78.960 > 5 52 Se 0.63035987029174 0.63746953905432 0.06958683958560 78.960 > 5 53 Se 0.13035987029174 0.13746953905432 0.56958683958560 78.960 > 5 54 Se 0.63035987029174 0.13746953905432 0.56958683958560 78.960 > 5 55 Se 0.13035987029174 0.63746953905432 0.56958683958560 78.960 > 5 56 Se 0.63035987029174 0.63746953905432 0.56958683958560 78.960 > 5 57 Se 0.36964012970826 0.36253046094568 0.06958683958560 78.960 > 6 58 Se 0.86964012970826 0.36253046094568 0.06958683958560 78.960 > 6 59 Se 0.36964012970826 0.86253046094568 0.06958683958560 78.960 > 6 60 Se 0.86964012970826 0.86253046094568 0.06958683958560 78.960 > 6 61 Se 0.36964012970826 0.36253046094568 0.56958683958560 78.960 > 6 62 Se 0.86964012970826 0.36253046094568 0.56958683958560 78.960 > 6 63 Se 0.36964012970826 0.86253046094568 0.56958683958560 78.960 > 6 64 Se 0.86964012970826 0.86253046094568 0.56958683958560 78.960 > 6 65 Se 0.36253046094568 0.13035987029174 0.43041316041440 78.960 > 3 66 Se 0.86253046094568 0.13035987029174 0.43041316041440 78.960 > 3 67 Se 0.36253046094568 0.63035987029174 0.43041316041440 78.960 > 3 68 Se 0.86253046094568 0.63035987029174 0.43041316041440 78.960 > 3 69 Se 0.36253046094568 0.13035987029174 0.93041316041440 78.960 > 3 70 Se 0.86253046094568 0.13035987029174 0.93041316041440 78.960 > 3 71 Se 0.36253046094568 0.63035987029174 0.93041316041440 78.960 > 3 72 Se 0.86253046094568 0.63035987029174 0.93041316041440 78.960 > 3 73 Se 0.13746953905432 0.36964012970826 0.43041316041440 78.960 > 4 74 Se 0.63746953905432 0.36964012970826 0.43041316041440 78.960 > 4 75 Se 0.13746953905432 0.86964012970826 0.43041316041440 78.960 > 4 76 Se 0.63746953905432 0.86964012970826 0.43041316041440 78.960 > 4 77 Se 0.13746953905432 0.36964012970826 0.93041316041440 78.960 > 4 78 Se 0.63746953905432 0.36964012970826 0.93041316041440 78.960 > 4 79 Se 0.13746953905432 0.86964012970826 0.93041316041440 78.960 > 4 80 Se 0.63746953905432 0.86964012970826 0.93041316041440 78.960 > 4 81 Se 0.38035987029174 0.38746953905432 0.31958683958560 78.960 > 5 82 Se 0.88035987029174 0.38746953905432 0.31958683958560 78.960 > 5 83 Se 0.38035987029174 0.88746953905432 0.31958683958560 78.960 > 5 84 Se 0.88035987029174 0.88746953905432 0.31958683958560 78.960 > 5 85 Se 0.38035987029174 0.38746953905432 0.81958683958560 78.960 > 5 86 Se 0.88035987029174 0.38746953905432 0.81958683958560 78.960 > 5 87 Se 0.38035987029174 0.88746953905432 0.81958683958560 78.960 > 5 88 Se 0.88035987029174 0.88746953905432 0.81958683958560 78.960 > 5 89 Se 0.11964012970826 0.11253046094568 0.31958683958560 78.960 > 6 90 Se 0.61964012970826 0.11253046094568 0.31958683958560 78.960 > 6 91 Se 0.11964012970826 0.61253046094568 0.31958683958560 78.960 > 6 92 Se 0.61964012970826 0.61253046094568 0.31958683958560 78.960 > 6 93 Se 0.11964012970826 0.11253046094568 0.81958683958560 78.960 > 6 94 Se 0.61964012970826 0.11253046094568 0.81958683958560 78.960 > 6 95 Se 0.11964012970826 0.61253046094568 0.81958683958560 78.960 > 6 96 Se 0.61964012970826 0.61253046094568 0.81958683958560 78.960 > 6 *97 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 7 98 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 7 99 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 7 100 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 7 101 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 7 102 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 7 103 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 7 104 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 7 105 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 7 106 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 7 107 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 7 108 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 7 109 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 7 110 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 7 111 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 7 112 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6249511 0.0000001 0.0000000 -0.0000001 6.6249511 0.0000000 0.0000000 0.0000000 6.4127902 -------------------------- Born effective charges -------------------------- 1 Al 2.3137563 0.0334723 0.0000000 -0.0334723 2.3137563 0.0000000 0.0000000 0.0000000 2.6799511 2 Al 2.5242122 -0.5195658 0.0000000 0.5195658 2.5242122 0.0000000 0.0000000 0.0000000 2.4792763 3 Se -1.9108055 0.4512505 0.5343653 0.3259036 -1.6550333 0.2599077 0.5152305 0.4067604 -1.7824936 4 Se -1.9108055 0.4512505 -0.5343653 0.3259036 -1.6550333 -0.2599077 -0.5152305 -0.4067604 -1.7824936 5 Se -1.6550333 -0.3259036 -0.2599077 -0.4512505 -1.9108055 0.5343653 -0.4067604 0.5152305 -1.7824936 6 Se -1.6550333 -0.3259036 0.2599077 -0.4512505 -1.9108055 -0.5343653 0.4067604 -0.5152305 -1.7824936 7 Cd 2.2937090 0.2353997 0.0000000 -0.2353997 2.2937090 0.0000000 0.0000000 0.0000000 1.9707469 ---------------------------------------------------------------------------- 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): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 2 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- 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 |-- (2, 2), data: True |-- (123, 119), data: True |-- (192, 188), 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: 0.993 Solver_block: 200 / 240 - Time: 1.000 Solver_block: 240 / 240 - Time: 0.464 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.598 --------------------------------- 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): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 2 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- 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 |-- (2, 2), data: True |-- (123, 119), data: True |-- (192, 188), data: True |-- (234, 229), data: True |-- (372, 368), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-07 19:25:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:25:34]------------------------- 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 -2.870376429999999 2.870376429999999 5.361805780000000 b 2.870376429999999 -2.870376429999999 5.361805780000000 c 2.870376429999999 2.870376429999999 -5.361805780000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 3 Se 0.12154606141227 0.58588724272015 0.98578066247483 78.960 4 Se 0.60010658024532 0.13576539893744 0.01421933752517 78.960 5 Se 0.41411275727985 0.39989341975468 0.53565881869212 78.960 6 Se 0.86423460106256 0.87845393858773 0.46434118130788 78.960 7 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.481505719999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.481505719999998 0.000000000000000 c 0.000000000000000 0.000000000000000 21.447223120000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 9 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 9 10 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 9 11 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 9 12 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 9 13 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 9 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 9 15 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 9 16 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 9 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 9 27 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 9 28 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 9 29 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 9 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 9 31 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 9 32 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 9 33 Se 0.11253046094568 0.38035987029174 0.18041316041440 78.960 > 33 34 Se 0.61253046094568 0.38035987029174 0.18041316041440 78.960 > 33 35 Se 0.11253046094568 0.88035987029174 0.18041316041440 78.960 > 33 36 Se 0.61253046094568 0.88035987029174 0.18041316041440 78.960 > 33 37 Se 0.11253046094568 0.38035987029174 0.68041316041440 78.960 > 33 38 Se 0.61253046094568 0.38035987029174 0.68041316041440 78.960 > 33 39 Se 0.11253046094568 0.88035987029174 0.68041316041440 78.960 > 33 40 Se 0.61253046094568 0.88035987029174 0.68041316041440 78.960 > 33 41 Se 0.38746953905432 0.11964012970826 0.18041316041440 78.960 > 41 42 Se 0.88746953905432 0.11964012970826 0.18041316041440 78.960 > 41 43 Se 0.38746953905432 0.61964012970826 0.18041316041440 78.960 > 41 44 Se 0.88746953905432 0.61964012970826 0.18041316041440 78.960 > 41 45 Se 0.38746953905432 0.11964012970826 0.68041316041440 78.960 > 41 46 Se 0.88746953905432 0.11964012970826 0.68041316041440 78.960 > 41 47 Se 0.38746953905432 0.61964012970826 0.68041316041440 78.960 > 41 48 Se 0.88746953905432 0.61964012970826 0.68041316041440 78.960 > 41 49 Se 0.13035987029174 0.13746953905432 0.06958683958560 78.960 > 49 50 Se 0.63035987029174 0.13746953905432 0.06958683958560 78.960 > 49 51 Se 0.13035987029174 0.63746953905432 0.06958683958560 78.960 > 49 52 Se 0.63035987029174 0.63746953905432 0.06958683958560 78.960 > 49 53 Se 0.13035987029174 0.13746953905432 0.56958683958560 78.960 > 49 54 Se 0.63035987029174 0.13746953905432 0.56958683958560 78.960 > 49 55 Se 0.13035987029174 0.63746953905432 0.56958683958560 78.960 > 49 56 Se 0.63035987029174 0.63746953905432 0.56958683958560 78.960 > 49 57 Se 0.36964012970826 0.36253046094568 0.06958683958560 78.960 > 57 58 Se 0.86964012970826 0.36253046094568 0.06958683958560 78.960 > 57 59 Se 0.36964012970826 0.86253046094568 0.06958683958560 78.960 > 57 60 Se 0.86964012970826 0.86253046094568 0.06958683958560 78.960 > 57 61 Se 0.36964012970826 0.36253046094568 0.56958683958560 78.960 > 57 62 Se 0.86964012970826 0.36253046094568 0.56958683958560 78.960 > 57 63 Se 0.36964012970826 0.86253046094568 0.56958683958560 78.960 > 57 64 Se 0.86964012970826 0.86253046094568 0.56958683958560 78.960 > 57 65 Se 0.36253046094568 0.13035987029174 0.43041316041440 78.960 > 33 66 Se 0.86253046094568 0.13035987029174 0.43041316041440 78.960 > 33 67 Se 0.36253046094568 0.63035987029174 0.43041316041440 78.960 > 33 68 Se 0.86253046094568 0.63035987029174 0.43041316041440 78.960 > 33 69 Se 0.36253046094568 0.13035987029174 0.93041316041440 78.960 > 33 70 Se 0.86253046094568 0.13035987029174 0.93041316041440 78.960 > 33 71 Se 0.36253046094568 0.63035987029174 0.93041316041440 78.960 > 33 72 Se 0.86253046094568 0.63035987029174 0.93041316041440 78.960 > 33 73 Se 0.13746953905432 0.36964012970826 0.43041316041440 78.960 > 41 74 Se 0.63746953905432 0.36964012970826 0.43041316041440 78.960 > 41 75 Se 0.13746953905432 0.86964012970826 0.43041316041440 78.960 > 41 76 Se 0.63746953905432 0.86964012970826 0.43041316041440 78.960 > 41 77 Se 0.13746953905432 0.36964012970826 0.93041316041440 78.960 > 41 78 Se 0.63746953905432 0.36964012970826 0.93041316041440 78.960 > 41 79 Se 0.13746953905432 0.86964012970826 0.93041316041440 78.960 > 41 80 Se 0.63746953905432 0.86964012970826 0.93041316041440 78.960 > 41 81 Se 0.38035987029174 0.38746953905432 0.31958683958560 78.960 > 49 82 Se 0.88035987029174 0.38746953905432 0.31958683958560 78.960 > 49 83 Se 0.38035987029174 0.88746953905432 0.31958683958560 78.960 > 49 84 Se 0.88035987029174 0.88746953905432 0.31958683958560 78.960 > 49 85 Se 0.38035987029174 0.38746953905432 0.81958683958560 78.960 > 49 86 Se 0.88035987029174 0.38746953905432 0.81958683958560 78.960 > 49 87 Se 0.38035987029174 0.88746953905432 0.81958683958560 78.960 > 49 88 Se 0.88035987029174 0.88746953905432 0.81958683958560 78.960 > 49 89 Se 0.11964012970826 0.11253046094568 0.31958683958560 78.960 > 57 90 Se 0.61964012970826 0.11253046094568 0.31958683958560 78.960 > 57 91 Se 0.11964012970826 0.61253046094568 0.31958683958560 78.960 > 57 92 Se 0.61964012970826 0.61253046094568 0.31958683958560 78.960 > 57 93 Se 0.11964012970826 0.11253046094568 0.81958683958560 78.960 > 57 94 Se 0.61964012970826 0.11253046094568 0.81958683958560 78.960 > 57 95 Se 0.11964012970826 0.61253046094568 0.81958683958560 78.960 > 57 96 Se 0.61964012970826 0.61253046094568 0.81958683958560 78.960 > 57 97 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 97 98 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 97 99 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 97 100 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 97 101 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 97 102 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 97 103 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 97 104 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 97 105 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 97 106 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 97 107 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 97 108 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 97 109 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 97 110 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 97 111 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 97 112 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6249511 0.0000001 0.0000000 -0.0000001 6.6249511 0.0000000 0.0000000 0.0000000 6.4127902 -------------------------- Born effective charges -------------------------- 1 Al 2.3137563 0.0334723 0.0000000 -0.0334723 2.3137563 0.0000000 0.0000000 0.0000000 2.6799511 2 Al 2.5242122 -0.5195658 0.0000000 0.5195658 2.5242122 0.0000000 0.0000000 0.0000000 2.4792763 3 Se -1.9108055 0.4512505 0.5343653 0.3259036 -1.6550333 0.2599077 0.5152305 0.4067604 -1.7824936 4 Se -1.9108055 0.4512505 -0.5343653 0.3259036 -1.6550333 -0.2599077 -0.5152305 -0.4067604 -1.7824936 5 Se -1.6550333 -0.3259036 -0.2599077 -0.4512505 -1.9108055 0.5343653 -0.4067604 0.5152305 -1.7824936 6 Se -1.6550333 -0.3259036 0.2599077 -0.4512505 -1.9108055 -0.5343653 0.4067604 -0.5152305 -1.7824936 7 Cd 2.2937090 0.2353997 0.0000000 -0.2353997 2.2937090 0.0000000 0.0000000 0.0000000 1.9707469 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000007 (yzy) -0.00000007 (yzy) -0.00000007 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (yx) -0.00000002 (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 2026-01-07 19:25:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:25:46]------------------------- 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 -2.870376429999999 2.870376429999999 5.361805780000000 b 2.870376429999999 -2.870376429999999 5.361805780000000 c 2.870376429999999 2.870376429999999 -5.361805780000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 3 Se 0.12154606141227 0.58588724272015 0.98578066247483 78.960 4 Se 0.60010658024532 0.13576539893744 0.01421933752517 78.960 5 Se 0.41411275727985 0.39989341975468 0.53565881869212 78.960 6 Se 0.86423460106256 0.87845393858773 0.46434118130788 78.960 7 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.481505719999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.481505719999998 0.000000000000000 c 0.000000000000000 0.000000000000000 21.447223120000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 9 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 9 10 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 9 11 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 9 12 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 9 13 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 9 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 9 15 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 9 16 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 9 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 9 27 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 9 28 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 9 29 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 9 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 9 31 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 9 32 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 9 33 Se 0.11253046094568 0.38035987029174 0.18041316041440 78.960 > 33 34 Se 0.61253046094568 0.38035987029174 0.18041316041440 78.960 > 33 35 Se 0.11253046094568 0.88035987029174 0.18041316041440 78.960 > 33 36 Se 0.61253046094568 0.88035987029174 0.18041316041440 78.960 > 33 37 Se 0.11253046094568 0.38035987029174 0.68041316041440 78.960 > 33 38 Se 0.61253046094568 0.38035987029174 0.68041316041440 78.960 > 33 39 Se 0.11253046094568 0.88035987029174 0.68041316041440 78.960 > 33 40 Se 0.61253046094568 0.88035987029174 0.68041316041440 78.960 > 33 41 Se 0.38746953905432 0.11964012970826 0.18041316041440 78.960 > 41 42 Se 0.88746953905432 0.11964012970826 0.18041316041440 78.960 > 41 43 Se 0.38746953905432 0.61964012970826 0.18041316041440 78.960 > 41 44 Se 0.88746953905432 0.61964012970826 0.18041316041440 78.960 > 41 45 Se 0.38746953905432 0.11964012970826 0.68041316041440 78.960 > 41 46 Se 0.88746953905432 0.11964012970826 0.68041316041440 78.960 > 41 47 Se 0.38746953905432 0.61964012970826 0.68041316041440 78.960 > 41 48 Se 0.88746953905432 0.61964012970826 0.68041316041440 78.960 > 41 49 Se 0.13035987029174 0.13746953905432 0.06958683958560 78.960 > 49 50 Se 0.63035987029174 0.13746953905432 0.06958683958560 78.960 > 49 51 Se 0.13035987029174 0.63746953905432 0.06958683958560 78.960 > 49 52 Se 0.63035987029174 0.63746953905432 0.06958683958560 78.960 > 49 53 Se 0.13035987029174 0.13746953905432 0.56958683958560 78.960 > 49 54 Se 0.63035987029174 0.13746953905432 0.56958683958560 78.960 > 49 55 Se 0.13035987029174 0.63746953905432 0.56958683958560 78.960 > 49 56 Se 0.63035987029174 0.63746953905432 0.56958683958560 78.960 > 49 57 Se 0.36964012970826 0.36253046094568 0.06958683958560 78.960 > 57 58 Se 0.86964012970826 0.36253046094568 0.06958683958560 78.960 > 57 59 Se 0.36964012970826 0.86253046094568 0.06958683958560 78.960 > 57 60 Se 0.86964012970826 0.86253046094568 0.06958683958560 78.960 > 57 61 Se 0.36964012970826 0.36253046094568 0.56958683958560 78.960 > 57 62 Se 0.86964012970826 0.36253046094568 0.56958683958560 78.960 > 57 63 Se 0.36964012970826 0.86253046094568 0.56958683958560 78.960 > 57 64 Se 0.86964012970826 0.86253046094568 0.56958683958560 78.960 > 57 65 Se 0.36253046094568 0.13035987029174 0.43041316041440 78.960 > 33 66 Se 0.86253046094568 0.13035987029174 0.43041316041440 78.960 > 33 67 Se 0.36253046094568 0.63035987029174 0.43041316041440 78.960 > 33 68 Se 0.86253046094568 0.63035987029174 0.43041316041440 78.960 > 33 69 Se 0.36253046094568 0.13035987029174 0.93041316041440 78.960 > 33 70 Se 0.86253046094568 0.13035987029174 0.93041316041440 78.960 > 33 71 Se 0.36253046094568 0.63035987029174 0.93041316041440 78.960 > 33 72 Se 0.86253046094568 0.63035987029174 0.93041316041440 78.960 > 33 73 Se 0.13746953905432 0.36964012970826 0.43041316041440 78.960 > 41 74 Se 0.63746953905432 0.36964012970826 0.43041316041440 78.960 > 41 75 Se 0.13746953905432 0.86964012970826 0.43041316041440 78.960 > 41 76 Se 0.63746953905432 0.86964012970826 0.43041316041440 78.960 > 41 77 Se 0.13746953905432 0.36964012970826 0.93041316041440 78.960 > 41 78 Se 0.63746953905432 0.36964012970826 0.93041316041440 78.960 > 41 79 Se 0.13746953905432 0.86964012970826 0.93041316041440 78.960 > 41 80 Se 0.63746953905432 0.86964012970826 0.93041316041440 78.960 > 41 81 Se 0.38035987029174 0.38746953905432 0.31958683958560 78.960 > 49 82 Se 0.88035987029174 0.38746953905432 0.31958683958560 78.960 > 49 83 Se 0.38035987029174 0.88746953905432 0.31958683958560 78.960 > 49 84 Se 0.88035987029174 0.88746953905432 0.31958683958560 78.960 > 49 85 Se 0.38035987029174 0.38746953905432 0.81958683958560 78.960 > 49 86 Se 0.88035987029174 0.38746953905432 0.81958683958560 78.960 > 49 87 Se 0.38035987029174 0.88746953905432 0.81958683958560 78.960 > 49 88 Se 0.88035987029174 0.88746953905432 0.81958683958560 78.960 > 49 89 Se 0.11964012970826 0.11253046094568 0.31958683958560 78.960 > 57 90 Se 0.61964012970826 0.11253046094568 0.31958683958560 78.960 > 57 91 Se 0.11964012970826 0.61253046094568 0.31958683958560 78.960 > 57 92 Se 0.61964012970826 0.61253046094568 0.31958683958560 78.960 > 57 93 Se 0.11964012970826 0.11253046094568 0.81958683958560 78.960 > 57 94 Se 0.61964012970826 0.11253046094568 0.81958683958560 78.960 > 57 95 Se 0.11964012970826 0.61253046094568 0.81958683958560 78.960 > 57 96 Se 0.61964012970826 0.61253046094568 0.81958683958560 78.960 > 57 97 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 97 98 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 97 99 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 97 100 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 97 101 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 97 102 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 97 103 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 97 104 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 97 105 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 97 106 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 97 107 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 97 108 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 97 109 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 97 110 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 97 111 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 97 112 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.6249511 0.0000001 0.0000000 -0.0000001 6.6249511 0.0000000 0.0000000 0.0000000 6.4127902 -------------------------- Born effective charges -------------------------- 1 Al 2.3137563 0.0334723 0.0000000 -0.0334723 2.3137563 0.0000000 0.0000000 0.0000000 2.6799511 2 Al 2.5242122 -0.5195658 0.0000000 0.5195658 2.5242122 0.0000000 0.0000000 0.0000000 2.4792763 3 Se -1.9108055 0.4512505 0.5343653 0.3259036 -1.6550333 0.2599077 0.5152305 0.4067604 -1.7824936 4 Se -1.9108055 0.4512505 -0.5343653 0.3259036 -1.6550333 -0.2599077 -0.5152305 -0.4067604 -1.7824936 5 Se -1.6550333 -0.3259036 -0.2599077 -0.4512505 -1.9108055 0.5343653 -0.4067604 0.5152305 -1.7824936 6 Se -1.6550333 -0.3259036 0.2599077 -0.4512505 -1.9108055 -0.5343653 0.4067604 -0.5152305 -1.7824936 7 Cd 2.2937090 0.2353997 0.0000000 -0.2353997 2.2937090 0.0000000 0.0000000 0.0000000 1.9707469 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (yzy) -0.00000007 (yzy) -0.00000007 (yyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 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: 0.74, Number of G-points: 291, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 126 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 1.931 ( -0.000 0.000 0.000) 0.000 1.931 ( -0.000 0.000 0.000) 0.000 2.316 ( -0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.232 ( -0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 6.125 ( 0.000 0.000 0.000) 0.000 9.057 ( 0.000 0.000 0.000) 0.000 9.859 ( 0.000 0.000 0.000) 0.000 9.859 ( 0.000 0.000 0.000) 0.000 10.954 ( -0.000 0.000 0.000) 0.000 10.954 ( 0.000 0.000 0.000) 0.000 11.170 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 14.770 10.940 0.000) 18.380 0.704 ( 18.217 16.449 0.000) 24.544 0.965 ( 21.604 23.879 -0.000) 32.202 1.931 ( -1.295 1.209 -0.000) 1.771 2.002 ( -0.023 -0.909 0.000) 0.909 2.300 ( -0.104 -0.962 0.000) 0.968 3.317 ( -4.608 -7.097 0.000) 8.462 3.380 ( -5.460 -1.504 -0.000) 5.664 3.832 ( 3.007 0.852 0.000) 3.126 3.997 ( 1.648 2.426 -0.000) 2.933 5.172 ( -4.512 -5.613 0.000) 7.202 5.216 ( -1.568 -0.100 -0.000) 1.571 5.522 ( 2.028 1.581 0.000) 2.571 5.811 ( 1.656 1.830 -0.000) 2.468 6.106 ( -0.767 -1.018 0.000) 1.274 9.040 ( -0.552 -0.789 0.000) 0.963 9.895 ( 1.842 1.748 0.000) 2.540 10.240 ( 0.564 1.885 -0.000) 1.968 10.998 ( 2.987 0.963 0.000) 3.138 11.105 ( -3.164 -2.539 -0.000) 4.057 11.611 ( -1.831 -1.322 -0.000) 2.258 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 11.633 6.796 0.000) 13.473 1.288 ( 11.805 11.888 -0.000) 16.753 1.649 ( 7.544 12.411 -0.000) 14.524 1.920 ( 4.260 -5.621 0.000) 7.053 1.978 ( -4.680 7.251 -0.000) 8.630 2.282 ( 0.749 -2.011 0.000) 2.146 3.039 ( -6.080 -10.363 0.000) 12.015 3.231 ( -6.364 -0.697 -0.000) 6.402 3.886 ( 2.590 -1.010 0.000) 2.780 4.117 ( 3.639 5.446 -0.000) 6.550 5.032 ( -0.757 -2.558 0.000) 2.668 5.178 ( -1.399 -0.731 -0.000) 1.578 5.573 ( -0.128 1.920 -0.000) 1.925 5.834 ( -0.867 -0.995 0.000) 1.320 6.070 ( -0.096 -1.514 0.000) 1.517 9.025 ( 0.208 -0.086 0.000) 0.225 9.990 ( 2.623 3.278 -0.000) 4.199 10.309 ( 1.637 2.986 -0.000) 3.405 10.951 ( -0.858 -6.868 0.000) 6.922 11.118 ( 0.611 5.011 -0.000) 5.048 11.546 ( -1.282 -1.099 -0.000) 1.688 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 7.468 -0.013 0.000) 7.468 1.546 ( -1.713 4.963 -0.000) 5.251 1.704 ( -3.884 -2.846 -0.000) 4.815 1.863 ( -4.437 0.565 -0.000) 4.473 2.098 ( 2.623 -1.930 0.000) 3.256 2.325 ( 3.016 5.546 -0.000) 6.313 2.719 ( -4.640 -10.040 0.000) 11.060 3.144 ( -2.555 0.421 -0.000) 2.590 3.905 ( 1.337 -0.538 0.000) 1.441 4.367 ( 7.358 8.984 -0.000) 11.613 5.032 ( 2.223 -0.535 0.000) 2.287 5.145 ( 0.381 -1.128 0.000) 1.190 5.565 ( -5.478 1.134 -0.000) 5.594 5.762 ( -1.095 -2.334 0.000) 2.578 6.048 ( 0.847 -1.577 0.000) 1.790 9.045 ( 0.912 0.741 0.000) 1.176 10.116 ( 1.768 5.257 -0.000) 5.547 10.419 ( 4.152 2.341 0.000) 4.766 10.785 ( -1.719 -7.791 0.000) 7.979 11.187 ( -2.912 3.444 -0.000) 4.510 11.575 ( 3.594 2.130 0.000) 4.178 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 2.980 -1.448 0.000) 3.313 1.467 ( -5.526 -5.540 0.000) 7.825 1.563 ( -2.171 1.711 -0.000) 2.764 1.799 ( -2.716 -0.115 -0.000) 2.718 2.150 ( 0.993 5.804 -0.000) 5.889 2.328 ( -0.841 -8.742 0.000) 8.782 2.621 ( 1.047 2.070 -0.000) 2.319 3.121 ( -0.396 -0.186 -0.000) 0.437 3.920 ( 0.488 0.079 0.000) 0.495 4.688 ( 6.020 7.908 -0.000) 9.939 5.011 ( -0.830 -3.348 0.000) 3.450 5.184 ( 3.941 0.142 0.000) 3.943 5.404 ( -7.285 -1.764 -0.000) 7.495 5.743 ( 0.017 0.312 -0.000) 0.312 6.038 ( 0.556 -0.822 0.000) 0.993 9.072 ( 0.434 0.384 0.000) 0.579 10.252 ( 0.403 5.584 -0.000) 5.599 10.530 ( 7.203 -3.626 0.000) 8.064 10.604 ( -5.363 -1.942 -0.000) 5.704 11.167 ( -2.212 0.874 -0.000) 2.379 11.698 ( 2.607 1.937 0.000) 3.248 ======================= Grid point 9 (6/126) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 0.553 19.344 -3.255) 19.624 1.013 ( -2.151 15.057 14.214) 20.818 1.451 ( 1.161 21.243 14.324) 25.647 1.859 ( 0.167 -3.949 2.232) 4.539 2.099 ( 1.091 3.722 0.021) 3.878 2.310 ( -0.874 2.907 0.408) 3.063 3.167 ( -1.532 -8.019 -3.735) 8.977 3.358 ( 2.816 -2.275 -2.352) 4.318 3.781 ( -1.888 1.644 -3.415) 4.234 4.070 ( 0.513 1.468 3.786) 4.093 5.089 ( -1.407 -6.942 -2.271) 7.438 5.164 ( 1.070 -2.736 0.997) 3.102 5.609 ( 0.586 5.076 -2.366) 5.631 5.745 ( 0.164 -1.486 -1.038) 1.820 6.084 ( -0.581 -1.901 0.110) 1.991 9.131 ( -0.147 -4.965 8.591) 9.923 9.876 ( -0.388 0.987 -1.058) 1.498 10.250 ( 1.392 3.924 -1.526) 4.434 10.982 ( -1.394 -3.001 2.998) 4.464 11.122 ( -0.072 -0.381 2.289) 2.322 11.621 ( 0.680 0.979 -2.264) 2.559 ======================= Grid point 10 (7/126) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 0.629 9.542 2.137) 9.798 1.246 ( 3.770 16.016 -2.317) 16.616 1.788 ( 0.744 -2.320 2.266) 3.327 1.861 ( 3.918 7.752 5.155) 10.100 2.149 ( -2.560 3.146 1.595) 4.358 2.370 ( -1.272 4.645 3.083) 5.719 2.968 ( -4.622 -6.578 -0.718) 8.072 3.305 ( -4.230 -1.586 -2.225) 5.036 3.794 ( 2.767 -0.802 -0.338) 2.901 4.168 ( 3.777 5.245 2.450) 6.912 4.933 ( 0.044 -5.695 -3.883) 6.893 5.134 ( 1.117 -2.838 1.186) 3.272 5.673 ( -1.489 3.415 -1.153) 3.900 5.740 ( 1.104 -2.274 -1.597) 2.990 6.037 ( 0.022 -2.074 0.566) 2.150 9.067 ( -0.701 -0.620 3.447) 3.572 9.937 ( 4.418 1.054 -1.303) 4.726 10.349 ( 0.963 3.272 0.292) 3.423 10.866 ( -2.002 -4.763 1.936) 5.518 11.162 ( 2.754 2.271 0.236) 3.578 11.607 ( -3.119 0.483 -0.328) 3.173 ======================= Grid point 11 (8/126) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -0.776 1.876 3.438) 3.993 1.593 ( 3.805 8.132 -5.683) 10.625 1.727 ( -4.056 -2.055 1.838) 4.905 1.917 ( -0.993 -2.046 -0.253) 2.288 2.166 ( -3.887 6.082 1.109) 7.303 2.407 ( -2.559 2.494 0.824) 3.667 2.743 ( -6.427 -3.801 4.230) 8.582 3.164 ( -5.573 -2.369 -4.125) 7.327 3.850 ( 4.455 -1.171 2.073) 5.052 4.428 ( 7.760 9.195 3.365) 12.494 4.894 ( 4.339 -3.361 -5.284) 7.619 5.097 ( 0.552 -2.676 1.793) 3.268 5.634 ( -3.471 -3.514 -2.878) 5.717 5.727 ( -0.584 1.257 -0.247) 1.408 6.017 ( 1.132 -0.844 1.749) 2.248 9.071 ( -0.256 1.527 0.817) 1.751 10.082 ( 7.598 1.797 -1.107) 7.886 10.384 ( 0.088 -1.696 1.080) 2.012 10.763 ( -3.077 0.207 0.862) 3.202 11.275 ( 0.926 3.424 -2.486) 4.332 11.562 ( -0.198 0.033 1.113) 1.131 ======================= Grid point 12 (9/126) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 2.093 -0.468 2.247) 3.106 1.492 ( -5.438 -4.771 0.754) 7.273 1.736 ( -4.525 5.156 -1.070) 6.943 1.865 ( -2.891 0.881 1.019) 3.190 2.210 ( -1.432 0.248 -4.080) 4.331 2.388 ( -3.371 6.640 6.720) 10.030 2.637 ( -2.469 -0.207 -0.044) 2.478 3.042 ( -2.362 -0.981 -6.620) 7.097 3.901 ( 3.698 -2.051 3.485) 5.480 4.737 ( 6.096 4.313 3.815) 8.385 4.931 ( 4.741 -1.721 -5.364) 7.363 5.065 ( 1.787 -1.878 1.403) 2.948 5.462 ( -6.085 -3.305 -1.397) 7.064 5.731 ( 0.041 -0.329 -0.666) 0.744 6.043 ( 0.998 0.838 1.648) 2.101 9.095 ( -0.851 1.652 -0.166) 1.865 10.260 ( 4.764 -5.736 -0.555) 7.477 10.309 ( 3.715 0.600 1.381) 4.009 10.761 ( -4.508 6.154 -0.943) 7.686 11.260 ( -5.746 1.190 -2.095) 6.231 11.627 ( 5.073 -0.702 0.367) 5.134 ======================= Grid point 13 (10/126) ======================= q-point: ( 0.21 -0.01 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 3.493 -1.699 0.484) 3.914 1.502 ( 4.984 5.818 -0.542) 7.680 1.685 ( -8.450 3.675 -0.522) 9.229 1.824 ( -2.644 0.063 4.336) 5.079 2.181 ( -1.665 3.070 0.868) 3.599 2.464 ( -4.387 -0.141 0.792) 4.460 2.634 ( 1.471 7.254 -0.339) 7.410 3.041 ( 0.524 1.558 -6.044) 6.264 3.910 ( 2.509 -3.112 3.228) 5.137 4.679 ( -5.247 -7.147 2.518) 9.217 4.998 ( 4.433 -3.776 -3.953) 7.038 5.141 ( 2.564 1.283 -1.162) 3.093 5.347 ( -0.518 1.257 1.645) 2.134 5.730 ( 0.466 0.300 -0.485) 0.736 6.071 ( 0.251 0.572 0.755) 0.980 9.097 ( -1.617 0.987 -0.190) 1.904 10.122 ( 0.959 -8.121 1.767) 8.367 10.468 ( 4.618 0.013 -1.224) 4.777 10.795 ( -5.026 7.311 -2.049) 9.105 11.176 ( -3.157 0.211 0.116) 3.166 11.651 ( 0.950 -3.056 -0.344) 3.219 ======================= Grid point 14 (11/126) ======================= q-point: ( 0.21 -0.01 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 2.267 -1.751 -1.431) 3.202 1.525 ( -9.696 0.346 1.143) 9.769 1.711 ( 1.622 1.935 1.101) 2.754 1.826 ( -1.349 3.640 -0.268) 3.891 2.178 ( -3.269 0.379 -1.527) 3.628 2.396 ( -1.552 3.367 5.318) 6.483 2.875 ( 3.066 10.476 0.358) 10.921 3.079 ( 0.841 0.600 -2.450) 2.659 3.893 ( 2.001 -2.731 0.952) 3.517 4.379 ( -8.668 -7.680 2.626) 11.875 4.982 ( 3.359 -4.802 -4.623) 7.464 5.126 ( -0.721 -1.188 0.076) 1.392 5.462 ( 4.638 2.336 0.911) 5.272 5.767 ( 0.615 1.843 -0.942) 2.159 6.074 ( 0.182 -0.474 0.272) 0.576 9.076 ( -1.547 0.370 0.723) 1.747 10.008 ( 1.427 -6.160 1.269) 6.449 10.439 ( -3.758 -2.034 -1.322) 4.473 10.869 ( 0.640 3.599 -1.843) 4.094 11.149 ( -0.204 -0.432 2.275) 2.324 11.591 ( -1.793 -0.522 -0.616) 1.967 ======================= Grid point 15 (12/126) ======================= q-point: ( 0.21 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -12.128 -5.991 -7.614) 15.523 1.303 ( -13.793 0.132 7.253) 15.584 1.741 ( -6.285 0.573 4.198) 7.579 1.794 ( 4.014 -1.987 1.010) 4.591 2.155 ( -4.957 2.073 3.736) 6.544 2.395 ( -4.109 0.670 3.059) 5.166 3.062 ( 4.432 0.189 -1.437) 4.663 3.183 ( 3.048 7.897 -0.893) 8.511 3.867 ( 0.197 -3.415 -1.799) 3.865 4.133 ( -4.578 -2.867 2.706) 6.042 4.987 ( 4.674 -1.623 -3.760) 6.214 5.118 ( 2.107 -1.034 1.284) 2.675 5.576 ( 1.786 3.082 -1.019) 3.705 5.782 ( -0.889 -0.826 -1.563) 1.978 6.070 ( 1.119 -0.970 0.241) 1.500 9.071 ( 0.599 0.620 3.278) 3.390 9.929 ( 0.377 -3.953 0.248) 3.979 10.322 ( -4.717 -0.503 -0.997) 4.847 10.937 ( 3.661 -0.598 0.014) 3.710 11.129 ( -0.314 -0.932 3.202) 3.349 11.594 ( -1.170 3.188 -1.291) 3.633 ======================= Grid point 17 (13/126) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -12.916 11.545 3.354) 17.645 0.703 ( -8.394 10.131 15.272) 20.158 1.270 ( -17.653 17.879 19.212) 31.629 1.937 ( 0.137 -0.528 0.714) 0.898 2.009 ( -1.735 0.909 0.946) 2.176 2.289 ( 0.373 0.204 -0.732) 0.847 3.275 ( 6.662 -3.945 -4.316) 8.864 3.352 ( 1.108 -4.900 -3.019) 5.861 3.772 ( -2.245 3.668 -5.486) 6.971 4.061 ( -0.781 0.509 5.491) 5.569 5.151 ( 4.721 -3.862 -1.525) 6.287 5.218 ( 0.464 -1.211 -0.033) 1.298 5.510 ( -3.477 3.512 -0.210) 4.947 5.792 ( 0.526 -1.026 -3.667) 3.844 6.110 ( 1.190 -0.753 0.604) 1.533 9.207 ( 7.162 -7.018 13.116) 16.510 9.885 ( -1.560 2.311 -1.055) 2.981 10.200 ( -3.554 1.801 -3.664) 5.413 11.044 ( -0.187 2.168 4.752) 5.227 11.096 ( 0.944 -1.284 0.586) 1.698 11.588 ( 0.018 -0.842 -1.741) 1.934 ======================= Grid point 18 (14/126) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 0.285 4.566 -2.244) 5.096 1.635 ( -4.109 5.531 6.418) 9.417 1.761 ( 3.859 -0.004 0.820) 3.945 1.938 ( 0.551 1.794 0.342) 1.908 2.262 ( 1.140 -0.489 -0.650) 1.400 2.546 ( -1.238 4.037 4.219) 5.969 2.940 ( -1.673 -1.608 -1.538) 2.784 3.252 ( 2.103 -0.718 -1.218) 2.534 3.753 ( -1.233 -0.765 -1.240) 1.908 4.307 ( 1.155 7.125 4.826) 8.683 4.697 ( -1.467 -7.744 -5.694) 9.724 5.114 ( 0.066 -0.836 0.985) 1.294 5.582 ( 1.758 -0.839 -1.284) 2.333 5.792 ( -0.512 1.001 0.339) 1.175 6.021 ( -0.713 -0.745 -0.145) 1.041 9.114 ( -0.041 -0.526 1.569) 1.656 9.880 ( 0.062 0.017 -0.380) 0.385 10.394 ( 0.409 2.095 0.058) 2.135 10.873 ( -0.922 -1.759 0.875) 2.170 11.160 ( 0.272 0.000 0.985) 1.022 11.626 ( 0.286 0.456 -0.811) 0.973 ======================= Grid point 19 (15/126) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 1.350 -3.900 -1.674) 4.453 1.663 ( -1.988 5.528 0.053) 5.875 1.765 ( -2.514 -6.695 -1.338) 7.275 1.931 ( -1.113 2.723 -1.570) 3.335 2.230 ( -2.255 -1.368 -2.028) 3.327 2.583 ( -1.770 2.572 0.317) 3.138 2.877 ( -3.515 0.507 3.841) 5.231 3.177 ( -5.435 -1.840 -1.547) 5.943 3.771 ( 4.433 -1.567 2.604) 5.375 4.443 ( 5.098 -2.095 -4.802) 7.311 4.680 ( 4.005 4.823 1.546) 6.457 5.106 ( -0.385 0.235 1.433) 1.502 5.549 ( -0.605 -2.983 -0.217) 3.051 5.781 ( -1.877 -0.094 -0.199) 1.890 6.026 ( 1.177 0.731 1.325) 1.918 9.128 ( -1.027 2.707 -0.936) 3.042 9.940 ( 5.614 0.212 -0.727) 5.664 10.367 ( -0.930 -4.022 1.516) 4.397 10.875 ( -1.752 4.311 -0.395) 4.670 11.228 ( 3.226 2.718 -2.647) 4.980 11.594 ( -2.452 -1.006 -0.416) 2.682 ======================= Grid point 20 (16/126) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 2.309 -4.652 -2.632) 5.822 1.471 ( -4.932 -7.699 -2.879) 9.585 1.799 ( 0.118 4.554 -2.506) 5.199 1.963 ( -0.155 1.595 -3.587) 3.929 2.154 ( -1.503 -0.813 -3.021) 3.470 2.577 ( -1.948 0.784 -2.103) 2.972 2.833 ( -4.518 2.771 8.359) 9.898 3.067 ( -5.102 2.539 -0.951) 5.777 3.817 ( 5.262 -3.974 3.950) 7.686 4.481 ( 7.994 -6.375 -9.130) 13.708 4.864 ( 1.238 4.194 3.578) 5.650 5.111 ( -0.386 1.987 1.738) 2.668 5.485 ( -1.006 -1.453 2.155) 2.787 5.728 ( -1.569 -0.812 -0.540) 1.847 6.067 ( 0.922 0.558 1.410) 1.775 9.159 ( -2.525 3.629 -2.122) 4.904 10.054 ( 5.564 -3.183 -0.270) 6.416 10.269 ( 1.794 -3.210 1.782) 4.087 10.937 ( -3.502 6.356 -2.054) 7.542 11.302 ( -2.169 1.165 -4.814) 5.407 11.550 ( 1.315 -0.543 0.180) 1.434 ======================= Grid point 21 (17/126) ======================= q-point: (-0.58 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 4.259 -2.414 -2.322) 5.418 1.440 ( 5.902 3.571 -5.380) 8.748 1.812 ( -2.208 0.858 -1.148) 2.632 1.943 ( -2.617 -0.797 0.924) 2.888 2.215 ( 1.900 3.643 -4.766) 6.292 2.549 ( -1.823 1.045 -2.964) 3.633 2.826 ( -2.562 4.336 6.666) 8.354 3.077 ( -2.396 5.316 0.204) 5.835 3.813 ( 4.059 -5.578 3.362) 7.674 4.495 ( 7.148 -7.501 -8.133) 13.172 4.826 ( -5.390 -2.051 1.817) 6.046 5.163 ( -0.257 1.529 -0.161) 1.559 5.463 ( -0.039 0.716 6.584) 6.623 5.724 ( 0.664 1.421 -1.184) 1.965 6.070 ( -0.091 -1.013 0.373) 1.083 9.162 ( -3.604 2.735 -2.279) 5.066 9.984 ( 1.347 -7.083 1.835) 7.439 10.356 ( 5.889 0.192 -0.077) 5.893 10.946 ( -6.050 3.796 -4.010) 8.191 11.234 ( -3.051 -0.518 -1.929) 3.647 11.587 ( 1.183 0.349 -0.714) 1.425 ======================= Grid point 22 (18/126) ======================= q-point: (-0.58 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 4.052 -1.262 -1.264) 4.428 1.623 ( 0.802 4.508 -3.785) 5.941 1.812 ( -0.596 -1.171 3.765) 3.988 1.911 ( -0.324 3.419 -2.153) 4.053 2.235 ( -2.535 1.061 0.576) 2.808 2.580 ( -0.695 2.673 -0.619) 2.831 2.897 ( 1.677 2.712 -1.067) 3.363 3.161 ( -0.326 5.635 2.159) 6.044 3.775 ( 2.723 -4.543 1.045) 5.398 4.448 ( -0.944 -4.802 -1.979) 5.279 4.673 ( -0.924 -4.042 -2.013) 4.609 5.136 ( -1.710 -0.922 -0.243) 1.958 5.515 ( 1.787 2.086 4.695) 5.439 5.780 ( 0.687 1.836 -0.738) 2.095 6.039 ( -0.018 -1.598 -0.521) 1.680 9.131 ( -2.825 0.970 -1.142) 3.198 9.902 ( 1.411 -3.910 1.348) 4.370 10.417 ( 1.420 -1.307 -0.412) 1.973 10.890 ( -3.559 1.167 -2.839) 4.700 11.179 ( -1.154 -1.028 0.496) 1.623 11.611 ( -0.233 1.502 -0.846) 1.740 ======================= Grid point 24 (19/126) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -10.668 4.289 -2.199) 11.706 1.382 ( -9.145 -5.372 9.794) 14.437 1.813 ( 0.214 -0.402 0.836) 0.952 1.926 ( -1.187 2.252 0.818) 2.673 2.200 ( -4.325 -3.068 3.820) 6.536 2.460 ( -2.292 0.726 6.123) 6.578 2.946 ( 3.815 -2.054 -1.807) 4.695 3.242 ( 1.336 -4.719 -4.370) 6.570 3.770 ( -1.443 3.696 -2.364) 4.619 4.244 ( -5.467 4.165 5.739) 8.954 4.855 ( 7.956 0.335 -3.910) 8.871 5.156 ( 2.010 0.532 1.087) 2.347 5.604 ( -0.904 0.170 -5.949) 6.020 5.735 ( -1.522 -1.661 0.883) 2.420 6.047 ( 1.572 0.791 0.328) 1.790 9.144 ( 3.618 -1.640 4.336) 5.881 9.906 ( -1.309 4.206 -1.842) 4.774 10.351 ( -4.495 1.036 -0.158) 4.615 10.920 ( 5.875 -1.946 3.767) 7.246 11.180 ( -0.046 1.317 1.795) 2.227 11.600 ( -0.636 -1.568 -0.212) 1.706 ======================= Grid point 25 (20/126) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -8.631 7.898 -0.332) 11.704 1.218 ( -3.362 6.653 8.757) 11.501 1.807 ( -0.627 0.881 2.974) 3.165 1.902 ( -2.345 -3.463 3.273) 5.311 2.111 ( 0.572 1.118 1.177) 1.721 2.465 ( -2.207 3.206 7.635) 8.570 3.006 ( 5.587 -2.169 -4.007) 7.209 3.161 ( 2.034 -5.811 -2.477) 6.636 3.812 ( -3.136 4.484 -4.321) 6.972 4.228 ( -4.636 3.741 6.214) 8.608 4.969 ( 4.140 -1.579 -2.363) 5.022 5.174 ( 0.462 -1.737 -0.468) 1.857 5.557 ( -1.419 -1.287 -3.308) 3.823 5.715 ( 0.229 0.807 -2.036) 2.202 6.086 ( 0.715 0.178 -0.225) 0.770 9.166 ( 3.716 -3.741 5.122) 7.351 9.977 ( -2.459 4.966 -0.864) 5.609 10.261 ( -4.772 0.970 -1.724) 5.166 10.992 ( 5.145 -3.869 2.841) 7.036 11.205 ( 0.427 1.573 4.590) 4.871 11.554 ( -0.772 -1.222 0.193) 1.458 ======================= Grid point 26 (21/126) ======================= q-point: ( 0.42 -0.02 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -3.911 10.535 -1.070) 11.288 1.467 ( 3.725 11.698 8.764) 15.084 1.783 ( 0.474 -4.974 0.313) 5.006 1.839 ( 0.145 3.809 4.512) 5.907 2.201 ( 3.025 2.171 0.762) 3.801 2.492 ( -1.720 3.880 6.546) 7.801 3.007 ( -0.292 -2.949 -4.536) 5.418 3.169 ( 6.649 -2.039 -0.646) 6.985 3.808 ( -3.872 1.857 -4.344) 6.109 4.218 ( -3.340 4.275 6.325) 8.333 4.906 ( -2.176 -7.084 -4.525) 8.683 5.136 ( 0.240 -1.798 0.457) 1.870 5.544 ( 1.652 -0.132 -2.424) 2.936 5.758 ( 0.728 2.059 -0.632) 2.273 6.067 ( -1.212 -1.267 -0.643) 1.868 9.144 ( 1.607 -3.537 4.017) 5.588 9.934 ( -4.989 0.141 0.166) 4.993 10.298 ( 0.499 5.466 -1.541) 5.701 10.950 ( 0.943 -5.133 1.535) 5.440 11.204 ( -1.794 -1.330 4.542) 5.062 11.571 ( 2.371 1.320 -0.853) 2.845 ======================= Grid point 27 (22/126) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -0.297 -11.157 -0.384) 11.168 1.481 ( 3.068 -9.060 -10.883) 14.489 1.803 ( -1.133 1.217 -0.724) 1.814 1.868 ( -3.063 -3.632 -2.634) 5.432 2.232 ( 0.069 -3.936 -2.338) 4.579 2.458 ( 1.010 -5.101 -6.294) 8.164 2.982 ( 1.757 3.193 3.222) 4.864 3.267 ( -2.469 1.018 3.585) 4.470 3.748 ( 1.548 -1.504 3.643) 4.234 4.195 ( -0.841 -3.884 -5.613) 6.877 4.867 ( 1.539 9.284 4.262) 10.331 5.144 ( -0.605 2.053 -1.246) 2.477 5.581 ( -1.884 -0.782 4.563) 4.998 5.760 ( 0.656 -2.322 -0.663) 2.503 6.046 ( 0.740 1.691 0.373) 1.883 9.162 ( -0.017 4.489 -4.706) 6.504 9.872 ( 0.877 -0.788 1.071) 1.593 10.322 ( -1.720 -4.964 0.618) 5.290 10.950 ( 0.936 5.553 -3.044) 6.401 11.173 ( 0.811 1.204 -3.282) 3.589 11.609 ( -0.925 -1.173 1.047) 1.824 ======================= Grid point 28 (23/126) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 4.759 -7.596 -7.683) 11.806 1.224 ( -4.040 -13.030 -12.249) 18.334 1.735 ( 5.374 -5.794 -7.180) 10.678 1.897 ( -0.470 4.768 -0.075) 4.791 2.126 ( -0.585 -4.966 -2.547) 5.612 2.394 ( 3.975 -5.766 -7.156) 10.013 3.078 ( -1.373 4.462 6.724) 8.185 3.218 ( -4.092 2.673 2.673) 5.571 3.744 ( 3.652 -4.450 6.171) 8.439 4.170 ( 1.532 -0.943 -5.727) 6.003 5.033 ( -2.126 5.900 2.065) 6.603 5.179 ( -0.151 2.356 -0.105) 2.363 5.541 ( 0.007 -0.644 3.546) 3.604 5.713 ( 0.288 -2.218 1.894) 2.931 6.092 ( 0.159 1.195 0.640) 1.365 9.245 ( -4.021 7.026 -6.758) 10.545 9.914 ( 3.989 -2.014 0.636) 4.513 10.200 ( 1.062 -4.331 2.373) 5.051 11.056 ( -1.491 5.424 -3.584) 6.670 11.213 ( 0.044 -0.737 -6.471) 6.513 11.555 ( -1.070 -0.191 1.021) 1.492 ======================= Grid point 29 (24/126) ======================= q-point: (-0.37 -0.03 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 7.767 -4.940 -7.139) 11.648 1.188 ( 10.706 4.031 -12.580) 17.003 1.760 ( 6.660 -4.410 -4.856) 9.348 1.924 ( -1.634 -0.922 -2.724) 3.307 2.113 ( 4.123 1.108 -2.532) 4.964 2.388 ( 5.018 -3.809 -6.802) 9.271 3.044 ( -6.170 1.861 4.870) 8.078 3.262 ( -0.591 3.928 5.244) 6.578 3.725 ( 3.310 -3.910 5.117) 7.241 4.176 ( 1.649 -1.682 -5.433) 5.922 5.007 ( -7.495 2.227 1.849) 8.034 5.192 ( -1.555 0.091 -0.266) 1.581 5.567 ( 2.618 -0.185 4.019) 4.800 5.707 ( 1.349 -0.030 2.022) 2.431 6.081 ( -1.870 -0.185 0.278) 1.899 9.247 ( -7.073 4.107 -7.085) 10.821 9.881 ( 1.211 -4.038 1.872) 4.613 10.246 ( 6.043 -1.085 1.794) 6.397 11.046 ( -6.529 1.549 -4.934) 8.329 11.181 ( -0.012 -0.186 -4.976) 4.980 11.582 ( 1.217 1.127 0.615) 1.769 ======================= Grid point 31 (25/126) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 4.015 2.754 2.190) 5.338 1.635 ( 1.532 -3.976 -4.564) 6.243 1.728 ( 4.114 0.602 -0.866) 4.247 1.906 ( 1.849 -2.540 -1.117) 3.335 2.211 ( -0.202 -3.389 -0.174) 3.399 2.549 ( 2.259 -1.221 -3.839) 4.619 2.949 ( -3.170 -1.203 3.575) 4.927 3.152 ( 0.217 -7.027 -0.940) 7.093 3.814 ( -1.054 4.331 1.731) 4.781 4.336 ( 7.459 4.152 -5.322) 10.060 4.764 ( -7.284 5.046 6.217) 10.824 5.117 ( 0.018 0.327 -0.203) 0.385 5.538 ( -0.623 -2.600 -0.939) 2.833 5.783 ( 0.458 -1.296 0.413) 1.435 6.046 ( -0.787 1.601 0.733) 1.928 9.106 ( -0.318 -0.692 -1.285) 1.494 9.925 ( -0.914 4.472 -0.834) 4.640 10.392 ( 3.709 0.255 1.071) 3.869 10.876 ( -2.024 -0.744 0.586) 2.234 11.178 ( -0.948 1.775 -2.586) 3.276 11.597 ( 1.149 -2.107 0.784) 2.525 ======================= Grid point 32 (26/126) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -5.306 2.896 -1.550) 6.240 1.543 ( -3.594 -3.350 4.045) 6.364 1.772 ( 1.661 -5.142 -1.191) 5.534 1.879 ( 3.476 0.552 -1.131) 3.697 2.203 ( 2.769 -2.523 2.331) 4.412 2.520 ( 1.154 -2.712 -0.767) 3.046 2.809 ( -1.292 -6.251 -1.154) 6.487 3.036 ( 1.605 -6.784 1.208) 7.075 3.876 ( -2.363 5.320 -1.623) 6.043 4.572 ( 1.918 7.711 -0.135) 7.947 4.778 ( -2.593 6.296 4.015) 7.905 5.145 ( 1.454 -0.151 0.776) 1.655 5.467 ( -0.537 -2.974 -5.063) 5.896 5.740 ( -0.842 -1.872 0.760) 2.189 6.068 ( -0.021 1.202 0.446) 1.282 9.109 ( 1.815 -1.123 0.823) 2.287 10.012 ( -1.541 7.118 -2.135) 7.590 10.436 ( -1.591 0.555 1.253) 2.100 10.846 ( 3.439 -3.545 3.386) 5.989 11.196 ( 0.752 0.191 -1.321) 1.532 11.597 ( 0.216 0.751 0.810) 1.125 ======================= Grid point 33 (27/126) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -4.663 5.039 -1.943) 7.136 1.431 ( -0.998 2.393 1.153) 2.838 1.772 ( 3.379 -3.300 2.889) 5.537 1.935 ( 2.283 -1.777 -1.035) 3.072 2.149 ( -0.461 -2.578 5.303) 5.915 2.532 ( 2.231 -0.673 3.140) 3.910 2.736 ( 5.034 -4.706 -8.937) 11.285 2.970 ( 4.433 -5.123 3.595) 7.669 3.909 ( -4.000 3.999 -3.108) 6.454 4.647 ( -8.298 7.729 7.735) 13.727 4.873 ( 0.217 2.134 -2.579) 3.355 5.116 ( -0.742 -2.934 -1.235) 3.269 5.445 ( 3.004 -1.049 -2.933) 4.328 5.712 ( 0.013 0.162 0.542) 0.566 6.079 ( -0.289 -0.073 -0.715) 0.775 9.117 ( 1.776 -1.866 1.327) 2.898 10.130 ( -2.463 7.511 -1.245) 8.002 10.344 ( -5.376 -0.807 -0.203) 5.440 10.852 ( 5.263 -5.720 2.539) 8.177 11.233 ( 3.756 -0.604 2.178) 4.383 11.601 ( -3.042 1.655 0.334) 3.479 ======================= Grid point 34 (28/126) ======================= q-point: ( 0.63 -0.03 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -2.316 4.344 -1.574) 5.169 1.610 ( 4.473 2.674 1.819) 5.520 1.712 ( 1.311 -0.932 1.383) 2.121 1.907 ( 1.323 -3.421 1.407) 3.928 2.174 ( 3.238 0.909 3.143) 4.603 2.542 ( 2.339 -3.280 -1.297) 4.233 2.787 ( 5.546 -1.004 -5.440) 7.833 3.043 ( 7.687 0.213 3.430) 8.420 3.871 ( -5.367 1.660 -2.704) 6.235 4.584 ( -9.059 2.616 5.386) 10.859 4.774 ( -5.218 -3.757 -2.781) 7.006 5.098 ( 0.516 0.664 -1.683) 1.881 5.519 ( 2.731 2.045 1.678) 3.802 5.740 ( 1.938 0.146 -0.032) 1.944 6.053 ( -1.331 -0.681 -1.610) 2.197 9.107 ( 1.038 -1.762 0.636) 2.141 10.075 ( -7.943 -0.487 1.767) 8.152 10.355 ( 0.357 4.752 -2.691) 5.473 10.826 ( 3.307 -4.514 0.075) 5.596 11.266 ( 0.385 -2.134 3.869) 4.435 11.569 ( -1.059 1.090 -0.586) 1.629 ======================= Grid point 35 (29/126) ======================= q-point: (-0.37 -0.03 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( -2.838 -3.662 2.590) 5.308 1.542 ( 4.316 -7.162 -4.197) 9.356 1.817 ( -0.968 -1.109 -2.654) 3.035 1.920 ( 1.968 1.942 2.028) 3.429 2.246 ( 2.484 -0.185 0.536) 2.548 2.512 ( 2.130 -3.797 -4.990) 6.622 2.892 ( 3.292 1.897 -0.404) 3.821 3.212 ( 5.676 1.725 3.177) 6.729 3.784 ( -4.160 -0.067 -0.195) 4.165 4.375 ( -5.586 -7.108 -4.808) 10.239 4.712 ( -2.792 6.217 5.191) 8.567 5.120 ( -0.471 1.520 -1.385) 2.110 5.596 ( 0.470 1.634 3.774) 4.139 5.766 ( 1.947 -1.485 -0.684) 2.543 6.024 ( -0.970 0.584 -1.007) 1.515 9.105 ( 0.735 0.388 -1.516) 1.729 9.929 ( -4.776 -0.928 1.427) 5.071 10.404 ( -0.509 -0.545 -0.977) 1.229 10.843 ( 2.086 1.407 -1.970) 3.196 11.190 ( -2.545 -1.155 0.830) 2.915 11.605 ( 1.974 0.155 0.181) 1.989 ======================= Grid point 36 (30/126) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -0.349 -10.449 -12.296) 16.140 0.707 ( -0.268 -16.189 -18.806) 24.816 0.997 ( 0.700 -24.326 -23.323) 33.708 1.920 ( -0.445 2.099 -1.243) 2.479 2.012 ( 0.009 -5.117 0.825) 5.183 2.294 ( 0.154 0.851 1.282) 1.546 3.324 ( 0.904 7.335 4.660) 8.737 3.394 ( -1.378 1.260 3.709) 4.153 3.735 ( 0.561 -2.753 6.280) 6.880 4.055 ( -0.062 -0.031 -6.428) 6.428 5.205 ( 1.215 4.061 1.406) 4.466 5.213 ( -1.202 2.303 0.490) 2.643 5.472 ( 0.072 -8.526 1.012) 8.586 5.801 ( -0.215 4.433 2.683) 5.186 6.120 ( 0.151 1.926 -1.027) 2.188 9.315 ( 0.060 16.805 -16.894) 23.829 9.856 ( 0.395 -0.931 1.252) 1.609 10.167 ( -0.820 -5.708 5.036) 7.656 11.011 ( 0.618 0.392 -5.153) 5.204 11.115 ( 0.072 -2.808 -0.331) 2.828 11.596 ( -0.335 -1.657 2.768) 3.244 ======================= Grid point 38 (31/126) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 17.002 10.281 6.460) 20.893 1.000 ( 16.992 0.042 -9.961) 19.697 1.569 ( 12.213 9.156 -11.471) 19.094 1.884 ( -4.264 2.280 -1.664) 5.114 2.059 ( 3.988 -2.158 -3.025) 5.451 2.320 ( 3.122 0.217 -1.155) 3.336 3.171 ( -6.347 -2.088 2.937) 7.299 3.256 ( -4.409 -5.816 1.699) 7.493 3.840 ( 2.752 2.948 3.798) 5.540 4.078 ( 1.490 1.666 -3.869) 4.468 5.071 ( -4.196 -2.704 1.722) 5.281 5.172 ( -3.053 1.141 -0.475) 3.294 5.574 ( 2.159 -1.545 0.600) 2.722 5.774 ( -0.401 1.851 3.538) 4.013 6.093 ( -1.064 0.016 -0.366) 1.126 9.108 ( -3.284 -2.083 -7.018) 8.023 9.922 ( 1.222 3.500 0.220) 3.714 10.244 ( 3.085 1.179 2.072) 3.899 11.014 ( -3.824 0.740 -0.905) 3.998 11.113 ( 1.536 -0.601 -4.068) 4.390 11.580 ( 0.158 -2.617 1.382) 2.964 ======================= Grid point 39 (32/126) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 11.067 0.390 -2.541) 11.362 1.360 ( 8.016 7.445 5.324) 12.167 1.741 ( -0.379 0.371 -3.777) 3.814 1.820 ( -2.659 0.426 3.356) 4.303 2.122 ( 3.071 -1.143 -2.182) 3.937 2.369 ( 1.713 -1.672 -6.417) 6.849 2.948 ( -4.513 -10.348 -1.335) 11.368 3.114 ( -3.141 -0.068 2.312) 3.900 3.909 ( 0.519 1.205 0.449) 1.387 4.233 ( 6.177 7.186 -2.783) 9.877 5.008 ( 0.007 0.512 2.730) 2.777 5.141 ( -1.946 0.942 0.149) 2.167 5.543 ( -3.214 -0.312 0.579) 3.281 5.776 ( -0.412 -1.382 2.445) 2.839 6.078 ( -0.219 -0.249 -0.664) 0.742 9.060 ( 0.122 -0.429 -2.256) 2.300 10.023 ( 0.252 5.334 -0.876) 5.412 10.349 ( 4.400 2.238 1.710) 5.224 10.908 ( -2.753 -4.046 0.653) 4.937 11.152 ( -0.118 1.465 -2.839) 3.197 11.554 ( 1.564 -0.256 0.198) 1.597 ======================= Grid point 40 (33/126) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 0.219 -0.684 -2.478) 2.580 1.522 ( 3.885 0.629 0.705) 3.998 1.624 ( -4.917 -6.773 -0.577) 8.389 1.809 ( -1.166 1.706 -3.044) 3.679 2.140 ( 2.695 -2.794 0.747) 3.953 2.390 ( 2.851 1.387 -0.724) 3.252 2.672 ( -2.728 -8.850 -1.302) 9.352 3.063 ( -1.700 -1.301 5.685) 6.074 3.939 ( -0.422 1.903 -2.658) 3.296 4.549 ( 7.713 9.530 -3.460) 12.739 5.040 ( 0.045 0.539 2.034) 2.104 5.149 ( 0.950 1.394 1.767) 2.443 5.420 ( -6.744 -2.375 0.668) 7.181 5.738 ( -0.246 -0.795 0.770) 1.134 6.070 ( 0.238 -0.745 -0.843) 1.150 9.072 ( 0.996 -0.047 -0.424) 1.084 10.139 ( -0.563 7.173 -1.813) 7.420 10.482 ( 3.383 2.277 2.269) 4.667 10.749 ( -0.842 -8.265 0.797) 8.346 11.154 ( -0.690 0.313 -0.879) 1.161 11.638 ( 2.187 3.598 0.122) 4.212 ======================= Grid point 41 (34/126) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -3.933 1.408 -4.729) 6.310 1.430 ( 0.542 -0.948 -1.343) 1.731 1.616 ( 6.431 -2.860 -0.207) 7.041 1.816 ( 1.556 -0.633 -2.637) 3.127 2.184 ( 1.404 3.021 1.291) 3.573 2.347 ( 1.078 -8.410 -4.420) 9.562 2.609 ( 0.755 1.009 2.358) 2.674 3.019 ( 0.192 -0.418 9.205) 9.216 3.954 ( -1.634 1.374 -3.840) 4.393 4.798 ( 0.354 3.381 -4.191) 5.396 4.987 ( -1.598 -2.851 0.717) 3.345 5.155 ( -6.531 2.032 1.910) 7.101 5.336 ( 5.711 0.324 2.482) 6.235 5.736 ( -0.325 0.537 0.440) 0.767 6.055 ( -0.283 -0.708 -1.341) 1.543 9.082 ( 0.530 -0.575 0.042) 0.783 10.276 ( 0.023 6.435 -2.172) 6.792 10.454 ( -7.784 -0.703 1.369) 7.935 10.655 ( 6.375 -6.143 1.472) 8.975 11.170 ( 2.837 -0.344 0.606) 2.922 11.701 ( -2.073 1.530 0.081) 2.578 ======================= Grid point 43 (35/126) ======================= q-point: (-0.16 -0.04 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -2.751 -0.498 -4.309) 5.136 1.589 ( 5.272 2.458 0.785) 5.869 1.645 ( 3.229 -2.165 0.140) 3.890 1.879 ( 3.017 1.672 -0.908) 3.567 2.125 ( -0.218 -6.066 1.384) 6.226 2.364 ( 1.839 1.350 -1.611) 2.793 2.639 ( 3.754 1.695 -2.629) 4.886 3.077 ( 3.276 2.138 6.387) 7.490 3.925 ( -3.041 0.492 -3.033) 4.323 4.587 ( -8.273 -9.672 -4.106) 13.373 4.975 ( -3.381 2.314 3.492) 5.383 5.112 ( -1.525 2.264 -0.443) 2.766 5.524 ( 7.371 2.802 2.794) 8.366 5.729 ( -0.494 -0.289 0.827) 1.006 6.040 ( -1.043 0.686 -1.755) 2.154 9.070 ( -0.080 -0.957 -0.454) 1.062 10.219 ( -5.506 -4.413 -0.185) 7.059 10.403 ( -2.756 3.446 0.359) 4.427 10.695 ( 4.077 0.688 -0.411) 4.155 11.229 ( 4.241 -1.950 1.509) 4.905 11.621 ( -4.791 -1.383 -0.644) 5.028 ======================= Grid point 44 (36/126) ======================= q-point: (-0.16 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -2.082 -6.219 -5.475) 8.543 1.398 ( -8.634 -11.771 8.739) 17.013 1.767 ( 2.600 1.898 -0.354) 3.238 1.908 ( -0.049 -3.930 -2.195) 4.502 2.094 ( 2.286 -0.710 -1.060) 2.618 2.356 ( 0.117 -2.471 -5.348) 5.893 2.862 ( 6.028 8.199 -2.224) 10.416 3.196 ( 5.765 1.003 3.006) 6.578 3.866 ( -3.830 0.603 -0.528) 3.913 4.263 ( -6.026 -7.559 -2.814) 10.068 4.955 ( -2.119 2.942 3.394) 4.967 5.147 ( -0.123 2.320 -0.598) 2.399 5.631 ( 2.774 -2.949 0.645) 4.100 5.748 ( 0.388 2.758 3.178) 4.226 6.047 ( -0.831 1.916 -1.265) 2.441 9.056 ( 0.260 -0.017 -2.358) 2.372 10.040 ( -5.624 -2.459 0.776) 6.187 10.363 ( -0.740 -3.108 0.323) 3.211 10.830 ( 1.857 6.116 -1.602) 6.589 11.207 ( -1.011 -3.612 0.602) 3.799 11.555 ( 1.110 -0.611 -1.003) 1.616 ======================= Grid point 45 (37/126) ======================= q-point: (-0.16 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -10.512 -17.156 5.991) 20.993 0.949 ( 0.165 -14.317 -11.261) 18.216 1.599 ( -9.821 -15.871 -11.809) 22.086 1.878 ( -1.333 4.438 -1.496) 4.869 2.089 ( 1.909 -4.306 -1.053) 4.826 2.299 ( -0.209 -1.976 -2.402) 3.117 3.118 ( 3.447 8.581 2.914) 9.696 3.332 ( 5.061 1.189 2.344) 5.703 3.800 ( -3.358 -0.442 2.718) 4.343 4.093 ( -1.832 -2.655 -3.262) 4.587 5.045 ( 2.387 5.835 1.884) 6.580 5.187 ( -0.623 2.420 -0.161) 2.504 5.591 ( 1.202 -4.502 -0.100) 4.661 5.777 ( -1.667 1.224 3.646) 4.192 6.078 ( 0.015 2.013 -0.327) 2.040 9.105 ( 2.048 3.421 -7.177) 8.210 9.913 ( -3.604 -1.372 1.369) 4.092 10.276 ( -0.967 -4.018 1.210) 4.306 10.973 ( -0.054 5.606 -2.694) 6.220 11.120 ( -0.282 -2.075 -1.611) 2.642 11.596 ( 2.727 -0.597 0.687) 2.875 ======================= Grid point 46 (38/126) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( -1.525 22.521 -0.000) 22.573 0.460 ( -3.119 22.389 -0.000) 22.605 0.666 ( 2.251 33.293 -0.000) 33.369 1.909 ( 1.131 -2.464 0.000) 2.711 2.034 ( -0.460 3.220 -0.000) 3.253 2.306 ( -0.301 -0.790 0.000) 0.845 3.370 ( -0.609 -7.696 0.000) 7.721 3.428 ( 1.362 -1.903 0.000) 2.340 3.800 ( -0.913 1.414 -0.000) 1.684 3.977 ( 0.226 2.269 -0.000) 2.280 5.206 ( -0.091 -2.748 0.000) 2.749 5.243 ( 0.353 -6.120 0.000) 6.130 5.533 ( -0.388 6.096 -0.000) 6.109 5.758 ( 0.130 -0.405 0.000) 0.425 6.114 ( -0.064 -1.119 0.000) 1.121 9.050 ( -0.128 -0.676 0.000) 0.688 9.869 ( -0.057 0.863 -0.000) 0.864 10.227 ( 0.682 1.193 -0.000) 1.375 10.961 ( -0.684 0.492 -0.000) 0.842 11.145 ( -0.030 -2.315 0.000) 2.315 11.644 ( 0.258 0.062 0.000) 0.265 ======================= Grid point 47 (39/126) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 2.785 16.193 -0.000) 16.431 1.026 ( 13.635 16.675 -0.000) 21.540 1.432 ( 12.445 22.625 -0.000) 25.822 1.865 ( 1.851 -5.525 0.000) 5.827 2.075 ( -3.935 5.128 -0.000) 6.464 2.282 ( -0.884 0.008 -0.000) 0.884 3.147 ( -4.541 -9.445 0.000) 10.480 3.353 ( -5.112 -1.471 -0.000) 5.319 3.824 ( 3.043 -1.261 0.000) 3.293 4.062 ( 2.179 3.932 -0.000) 4.495 5.065 ( -2.395 -5.147 0.000) 5.677 5.186 ( 0.747 -2.813 0.000) 2.910 5.589 ( -2.298 4.515 -0.000) 5.066 5.812 ( 3.433 -1.433 0.000) 3.720 6.075 ( -0.434 -2.090 0.000) 2.135 9.028 ( -0.447 -0.366 -0.000) 0.578 9.927 ( 3.340 1.455 0.000) 3.643 10.288 ( 1.039 2.872 -0.000) 3.054 10.948 ( 0.697 -5.112 0.000) 5.159 11.109 ( 0.193 2.283 -0.000) 2.291 11.603 ( -3.829 0.180 -0.000) 3.833 ======================= Grid point 48 (40/126) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 3.129 7.247 -0.000) 7.894 1.499 ( 6.660 9.796 -0.000) 11.846 1.766 ( -2.111 -2.510 0.000) 3.280 1.890 ( 3.485 4.582 -0.000) 5.757 2.075 ( -1.930 1.362 -0.000) 2.362 2.301 ( -0.805 5.548 -0.000) 5.606 2.838 ( -7.266 -9.726 0.000) 12.140 3.224 ( -5.469 -0.356 -0.000) 5.481 3.858 ( 3.320 -1.607 0.000) 3.688 4.239 ( 5.782 7.191 -0.000) 9.227 4.990 ( 1.735 -1.918 0.000) 2.587 5.140 ( 0.452 -2.966 0.000) 3.001 5.634 ( -2.170 3.678 -0.000) 4.270 5.784 ( -0.610 -3.737 0.000) 3.786 6.032 ( 0.608 -2.190 0.000) 2.273 9.033 ( 0.355 0.970 -0.000) 1.033 10.047 ( 4.937 2.673 0.000) 5.614 10.367 ( 1.444 2.469 -0.000) 2.860 10.815 ( -1.511 -6.156 0.000) 6.339 11.216 ( 0.941 4.849 -0.000) 4.940 11.543 ( -1.359 0.407 -0.000) 1.419 ======================= Grid point 49 (41/126) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 2.308 0.567 0.000) 2.377 1.595 ( -6.868 -5.690 -0.000) 8.919 1.642 ( -3.995 4.092 -0.000) 5.719 1.874 ( -4.197 -1.015 -0.000) 4.318 2.129 ( 0.886 6.926 -0.000) 6.982 2.362 ( -2.491 -3.959 0.000) 4.678 2.614 ( -1.170 0.314 -0.000) 1.211 3.139 ( -1.898 -0.977 -0.000) 2.135 3.891 ( 2.519 -0.994 0.000) 2.708 4.548 ( 7.930 9.313 -0.000) 12.232 5.010 ( 1.432 -1.595 0.000) 2.144 5.107 ( 3.088 -2.668 0.000) 4.081 5.552 ( -7.163 -2.780 -0.000) 7.684 5.739 ( 0.372 0.005 0.000) 0.372 6.020 ( 1.220 -0.839 0.000) 1.480 9.065 ( 0.256 1.320 -0.000) 1.344 10.215 ( 4.233 4.892 -0.000) 6.469 10.408 ( 4.123 -4.781 0.000) 6.313 10.692 ( -3.764 0.117 -0.000) 3.766 11.246 ( -5.102 2.519 -0.000) 5.690 11.614 ( 5.337 1.454 0.000) 5.532 ======================= Grid point 50 (42/126) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 2.366 1.065 0.000) 2.594 1.417 ( -0.790 1.006 -0.000) 1.279 1.611 ( -6.255 3.234 -0.000) 7.041 1.792 ( -2.082 -0.322 -0.000) 2.106 2.177 ( -2.197 -5.316 0.000) 5.752 2.323 ( -0.023 10.610 -0.000) 10.610 2.634 ( -0.194 -1.243 0.000) 1.258 3.113 ( 0.452 -0.514 0.000) 0.684 3.910 ( 1.533 -1.183 0.000) 1.937 4.756 ( -0.347 -2.389 0.000) 2.414 4.993 ( 0.595 2.835 -0.000) 2.897 5.172 ( 6.023 -1.267 0.000) 6.155 5.365 ( -4.339 -2.056 -0.000) 4.802 5.741 ( 0.197 -0.577 0.000) 0.609 6.040 ( 0.387 0.954 -0.000) 1.029 9.082 ( -0.604 0.653 -0.000) 0.889 10.255 ( -0.195 -6.175 0.000) 6.178 10.467 ( 8.005 0.624 0.000) 8.029 10.671 ( -6.250 6.237 -0.000) 8.830 11.177 ( -3.332 0.183 -0.000) 3.337 11.702 ( 2.153 -1.435 0.000) 2.588 ======================= Grid point 52 (43/126) ======================= q-point: ( 0.06 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -1.064 2.532 -0.000) 2.746 1.530 ( -4.307 -0.112 -0.000) 4.308 1.617 ( 5.051 6.842 -0.000) 8.504 1.777 ( 3.419 -0.970 0.000) 3.554 2.137 ( -1.402 3.816 -0.000) 4.066 2.397 ( -3.965 -3.716 -0.000) 5.434 2.661 ( 1.600 8.692 -0.000) 8.838 3.117 ( 0.704 -0.657 0.000) 0.963 3.909 ( 0.872 -1.024 0.000) 1.345 4.517 ( -7.830 -8.983 0.000) 11.917 5.057 ( -0.052 0.646 -0.000) 0.648 5.166 ( -1.684 -1.655 -0.000) 2.361 5.429 ( 7.775 0.923 0.000) 7.830 5.746 ( 0.663 0.992 -0.000) 1.193 6.061 ( -0.427 1.085 -0.000) 1.166 9.067 ( -1.360 -0.107 -0.000) 1.364 10.122 ( 0.677 -6.970 0.000) 7.003 10.504 ( -3.021 -2.767 -0.000) 4.096 10.758 ( 0.042 9.103 -0.000) 9.103 11.145 ( 0.679 -1.217 0.000) 1.393 11.639 ( -2.419 -3.425 0.000) 4.193 ======================= Grid point 53 (44/126) ======================= q-point: ( 0.06 -0.06 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -13.362 -0.099 -0.000) 13.363 1.437 ( -2.857 -6.442 0.000) 7.047 1.702 ( 0.120 -1.097 0.000) 1.103 1.880 ( 3.008 -1.666 0.000) 3.439 2.072 ( -7.816 -2.225 -0.000) 8.127 2.305 ( -1.526 3.525 -0.000) 3.841 2.933 ( 4.451 10.925 -0.000) 11.797 3.134 ( 3.301 -0.030 0.000) 3.301 3.910 ( 0.176 -0.202 0.000) 0.268 4.210 ( -6.136 -7.058 0.000) 9.352 5.034 ( -0.677 -0.149 -0.000) 0.693 5.142 ( 1.988 -1.457 0.000) 2.465 5.547 ( 3.152 0.167 0.000) 3.157 5.804 ( 1.644 1.327 0.000) 2.113 6.069 ( -0.010 0.488 -0.000) 0.488 9.037 ( -1.092 -0.129 -0.000) 1.099 10.014 ( 0.091 -5.142 0.000) 5.143 10.366 ( -4.275 -2.498 -0.000) 4.951 10.918 ( 2.098 4.595 -0.000) 5.051 11.123 ( 0.132 -2.703 0.000) 2.706 11.556 ( -1.884 0.847 -0.000) 2.066 ======================= Grid point 54 (45/126) ======================= q-point: ( 0.06 -0.06 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -18.721 -2.007 -0.000) 18.828 1.042 ( -16.315 -12.903 -0.000) 20.801 1.385 ( -19.896 -12.845 -0.000) 23.683 1.862 ( 4.612 -3.525 0.000) 5.804 2.035 ( -2.453 5.184 -0.000) 5.735 2.315 ( -1.981 0.870 -0.000) 2.164 3.194 ( 7.289 3.486 0.000) 8.080 3.276 ( 4.823 5.440 -0.000) 7.270 3.877 ( -1.322 -2.540 0.000) 2.864 4.039 ( -2.774 -2.072 -0.000) 3.463 5.088 ( 3.664 3.009 0.000) 4.741 5.166 ( 3.379 -1.671 0.000) 3.769 5.578 ( -2.486 2.645 -0.000) 3.630 5.812 ( 0.883 -3.352 0.000) 3.466 6.087 ( 1.107 0.270 0.000) 1.139 9.032 ( 0.193 0.507 -0.000) 0.543 9.923 ( -0.888 -3.268 0.000) 3.387 10.265 ( -2.329 -1.244 -0.000) 2.640 11.011 ( 3.125 -3.232 0.000) 4.496 11.071 ( -1.138 2.553 -0.000) 2.795 11.595 ( -0.083 3.695 -0.000) 3.696 ======================= Grid point 56 (46/126) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 0.491 14.267 -6.412) 15.649 1.282 ( -2.941 13.116 8.924) 16.135 1.752 ( 1.539 4.273 7.410) 8.691 1.798 ( 2.184 2.808 1.754) 3.967 2.177 ( -0.133 5.129 2.400) 5.664 2.393 ( -0.809 4.922 1.231) 5.138 3.036 ( -2.417 -5.217 -2.302) 6.193 3.312 ( 3.939 -2.388 -1.321) 4.792 3.794 ( -2.861 -0.326 -1.304) 3.161 4.119 ( 1.148 4.014 2.424) 4.827 4.951 ( -1.745 -7.156 -4.204) 8.481 5.114 ( 0.656 -2.262 1.798) 2.963 5.648 ( 3.681 -1.109 -2.597) 4.640 5.751 ( -1.996 1.938 0.471) 2.821 6.048 ( -1.079 -1.725 0.027) 2.034 9.077 ( -0.168 -1.045 3.865) 4.008 9.889 ( 0.184 0.272 -0.713) 0.785 10.328 ( 0.963 4.028 -0.116) 4.143 10.907 ( -2.084 -3.904 1.506) 4.674 11.125 ( 0.778 0.628 1.704) 1.975 11.637 ( 0.480 0.712 -1.550) 1.772 ======================= Grid point 57 (47/126) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -0.893 1.969 0.491) 2.217 1.523 ( 1.913 11.924 -3.283) 12.514 1.758 ( 0.723 -0.168 3.595) 3.671 1.922 ( 0.506 -0.256 1.959) 2.039 2.242 ( -3.282 4.898 0.959) 5.973 2.458 ( -2.458 4.707 0.201) 5.314 2.868 ( -6.035 -3.870 1.872) 7.410 3.267 ( -3.901 -2.519 -2.328) 5.195 3.771 ( 2.890 -1.620 0.929) 3.441 4.300 ( 5.161 8.421 2.778) 10.260 4.825 ( 2.419 -5.426 -5.980) 8.429 5.085 ( 0.509 -2.001 2.207) 3.023 5.649 ( 1.521 -4.568 -1.838) 5.154 5.756 ( -1.970 2.536 0.340) 3.229 6.006 ( -0.148 -0.952 0.856) 1.289 9.079 ( -0.497 1.918 1.116) 2.274 9.951 ( 5.456 0.387 -0.921) 5.546 10.385 ( -0.120 -0.123 0.958) 0.973 10.817 ( -2.545 0.391 0.863) 2.715 11.209 ( 4.326 2.728 -1.046) 5.220 11.612 ( -3.296 0.035 -0.415) 3.322 ======================= Grid point 58 (48/126) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -0.602 -0.497 -0.083) 0.785 1.613 ( -5.913 -5.198 0.686) 7.903 1.770 ( 0.491 5.676 -3.557) 6.717 1.913 ( -1.857 2.125 0.434) 2.855 2.247 ( -2.209 1.076 -3.723) 4.461 2.471 ( -4.873 4.895 4.598) 8.298 2.708 ( -4.756 -0.464 2.926) 5.603 3.112 ( -4.738 -2.607 -3.273) 6.322 3.816 ( 4.892 -2.484 2.726) 6.127 4.598 ( 7.388 7.412 2.002) 10.655 4.824 ( 5.592 -3.539 -6.055) 8.970 5.056 ( -0.203 -1.035 2.770) 2.964 5.545 ( -2.155 -4.986 -1.056) 5.534 5.746 ( -1.799 0.316 -0.539) 1.904 6.019 ( 1.268 0.880 1.740) 2.326 9.115 ( -1.238 3.000 -0.284) 3.258 10.102 ( 8.723 -0.209 -1.021) 8.785 10.311 ( -1.239 -4.651 1.817) 5.145 10.834 ( -3.115 6.206 -0.527) 6.964 11.339 ( -0.211 3.108 -3.574) 4.741 11.554 ( 0.399 -0.849 1.048) 1.406 ======================= Grid point 59 (49/126) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 0.423 0.031 -3.874) 3.897 1.444 ( 0.167 0.487 -0.306) 0.599 1.814 ( -4.272 2.174 -1.422) 4.999 1.901 ( -4.610 2.193 2.483) 5.677 2.212 ( -1.605 1.698 -0.552) 2.401 2.537 ( -2.431 4.645 2.069) 5.636 2.628 ( -1.884 2.089 1.160) 3.043 3.045 ( -0.891 1.073 -3.470) 3.740 3.844 ( 4.210 -3.864 3.200) 6.549 4.730 ( 0.840 -3.809 -0.703) 3.963 4.885 ( 5.747 -3.651 -3.979) 7.886 5.088 ( 2.035 4.002 1.655) 4.785 5.402 ( -3.550 -2.906 1.646) 4.874 5.726 ( -0.264 0.221 -0.764) 0.838 6.060 ( 0.907 0.572 1.128) 1.556 9.135 ( -2.364 2.528 -0.640) 3.520 10.104 ( 1.129 -8.306 1.216) 8.470 10.347 ( 6.901 1.499 -0.340) 7.070 10.896 ( -4.738 7.077 -1.913) 8.729 11.274 ( -6.522 0.143 -1.877) 6.789 11.605 ( 3.565 -1.116 -0.085) 3.736 ======================= Grid point 60 (50/126) ======================= q-point: ( 0.27 -0.07 -0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 2.984 -0.333 -2.364) 3.821 1.633 ( 2.805 6.114 -5.185) 8.493 1.713 ( -4.717 -0.067 4.037) 6.209 1.860 ( -3.108 3.786 1.886) 5.249 2.243 ( -2.619 0.920 -1.351) 3.087 2.447 ( -3.998 1.986 4.703) 6.484 2.817 ( 3.201 9.296 -1.345) 9.923 3.073 ( -0.103 1.851 -1.877) 2.639 3.837 ( 3.678 -4.243 2.023) 5.968 4.549 ( -8.035 -6.034 1.271) 10.128 4.885 ( 5.947 -6.820 -5.664) 10.675 5.155 ( -1.597 -0.490 -0.291) 1.696 5.381 ( 3.221 2.271 3.749) 5.439 5.753 ( 0.691 1.918 -0.555) 2.113 6.069 ( 0.369 -0.755 0.199) 0.864 9.120 ( -3.034 1.386 -0.347) 3.354 9.979 ( 1.475 -6.494 1.315) 6.788 10.455 ( 2.493 -1.306 -0.715) 2.904 10.907 ( -4.459 3.721 -2.770) 6.434 11.176 ( -2.936 -0.308 0.898) 3.085 11.612 ( -0.269 -0.393 -0.760) 0.897 ======================= Grid point 61 (51/126) ======================= q-point: ( 0.27 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -1.175 -2.038 -4.459) 5.042 1.525 ( -8.912 0.084 5.592) 10.521 1.739 ( -0.143 0.444 -1.693) 1.756 1.872 ( -6.017 1.130 2.797) 6.730 2.210 ( -0.735 3.339 0.240) 3.428 2.471 ( -3.707 2.996 3.463) 5.892 2.997 ( 2.756 0.663 -1.493) 3.204 3.143 ( 1.051 7.143 0.111) 7.221 3.833 ( 3.112 -3.553 -0.398) 4.740 4.265 ( -8.945 -3.827 2.276) 9.992 4.882 ( 6.215 -4.918 -5.722) 9.775 5.100 ( -0.351 -1.278 1.490) 1.994 5.519 ( 3.806 3.597 0.876) 5.309 5.794 ( -0.175 0.618 -0.556) 0.850 6.053 ( 0.596 -1.517 -0.088) 1.632 9.084 ( -1.920 0.383 1.002) 2.199 9.912 ( 1.338 -3.492 0.553) 3.780 10.406 ( -3.257 -1.274 -0.461) 3.527 10.893 ( 0.312 -0.646 -1.014) 1.242 11.135 ( -0.666 -0.557 1.846) 2.040 11.618 ( -1.127 2.475 -1.190) 2.968 ======================= Grid point 65 (52/126) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 0.221 -3.248 -2.766) 4.272 1.686 ( 0.853 1.502 1.131) 2.065 1.784 ( -0.701 -0.301 -1.226) 1.444 1.948 ( -0.009 -0.297 -1.501) 1.531 2.250 ( 0.232 -0.189 0.461) 0.550 2.605 ( -0.162 1.580 -1.233) 2.010 2.917 ( -0.569 -0.594 0.701) 1.081 3.228 ( 0.578 -1.916 1.133) 2.300 3.725 ( -0.148 -2.067 1.582) 2.607 4.396 ( -0.310 -1.001 -3.572) 3.723 4.635 ( 0.302 4.209 -0.059) 4.220 5.117 ( -0.815 1.210 0.670) 1.605 5.545 ( 0.958 -2.854 2.524) 3.928 5.800 ( 0.077 -0.192 -0.527) 0.566 6.017 ( -0.400 0.317 0.258) 0.572 9.140 ( -0.110 3.244 -1.183) 3.454 9.873 ( 1.065 -0.752 0.375) 1.357 10.390 ( -1.383 -2.518 0.457) 2.909 10.896 ( -0.442 4.064 -1.495) 4.353 11.179 ( 1.345 2.067 -0.997) 2.660 11.626 ( -0.411 -0.438 -0.863) 1.052 ======================= Grid point 66 (53/126) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 0.754 -4.282 -6.451) 7.779 1.591 ( -6.088 -8.805 -4.016) 11.433 1.794 ( -0.227 5.854 -1.556) 6.062 1.941 ( 2.117 -1.951 -5.536) 6.240 2.199 ( -2.578 -1.999 0.232) 3.271 2.599 ( -0.428 -0.786 -4.287) 4.380 2.900 ( -2.284 1.379 6.519) 7.044 3.151 ( -3.211 -0.635 1.486) 3.595 3.719 ( 4.323 -3.841 4.638) 7.413 4.358 ( 4.372 -4.791 -8.294) 10.529 4.832 ( 1.724 9.065 3.085) 9.730 5.128 ( -1.261 1.899 1.362) 2.655 5.491 ( 0.201 -2.840 3.023) 4.152 5.762 ( -1.606 -1.766 -0.960) 2.573 6.046 ( 1.141 1.099 1.607) 2.257 9.209 ( -2.405 5.642 -2.824) 6.752 9.934 ( 6.001 -0.949 0.136) 6.077 10.269 ( -1.360 -5.684 1.433) 6.017 10.990 ( -2.067 7.180 -2.527) 7.887 11.290 ( 2.719 3.396 -4.426) 6.206 11.569 ( -2.519 -1.439 -0.597) 2.961 ======================= Grid point 67 (54/126) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.546 -0.341 -10.001) 10.021 1.360 ( 1.189 -2.892 -6.203) 6.947 1.843 ( -0.779 -0.240 -1.559) 1.760 1.973 ( -0.017 -0.469 -2.535) 2.578 2.158 ( 2.590 1.545 -4.523) 5.437 2.572 ( -0.054 -1.563 -3.724) 4.039 2.884 ( -2.972 2.765 8.397) 9.327 3.120 ( -1.921 2.368 2.247) 3.787 3.722 ( 5.213 -5.551 4.912) 9.062 4.364 ( 5.695 -5.277 -8.077) 11.204 4.932 ( -4.964 3.020 1.547) 6.013 5.160 ( 0.210 2.528 1.087) 2.760 5.460 ( 0.496 -1.166 5.952) 6.086 5.717 ( 0.072 -0.203 -1.584) 1.598 6.070 ( 0.110 -0.271 1.463) 1.492 9.246 ( -4.951 5.268 -3.286) 7.941 9.956 ( 1.751 -6.126 1.210) 6.485 10.235 ( 5.849 -0.816 0.935) 5.979 11.056 ( -5.036 5.648 -3.739) 8.440 11.304 ( -3.583 -0.787 -5.634) 6.723 11.557 ( 1.500 1.216 -0.238) 1.946 ======================= Grid point 68 (55/126) ======================= q-point: (-0.52 -0.08 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 3.879 -0.598 -6.221) 7.355 1.553 ( 6.806 6.992 -8.197) 12.744 1.815 ( -1.061 -0.201 0.962) 1.447 1.919 ( -0.193 -1.327 0.231) 1.361 2.261 ( 0.946 0.565 -1.830) 2.136 2.572 ( 1.386 1.380 -4.844) 5.224 2.896 ( -1.389 2.603 3.287) 4.417 3.159 ( 0.470 2.916 3.908) 4.899 3.711 ( 3.966 -4.334 3.653) 6.918 4.372 ( 5.597 -4.839 -7.517) 10.547 4.802 ( -9.345 -0.482 1.612) 9.496 5.173 ( -1.799 -0.386 -0.615) 1.940 5.474 ( 2.129 0.490 7.450) 7.764 5.759 ( 1.552 1.774 -1.467) 2.776 6.045 ( -0.605 -1.258 0.458) 1.469 9.215 ( -5.797 2.386 -3.082) 6.985 9.873 ( 1.476 -3.849 1.608) 4.425 10.345 ( 5.620 -1.398 0.415) 5.806 10.999 ( -7.131 1.762 -4.367) 8.546 11.222 ( -3.179 -0.274 -2.437) 4.015 11.605 ( 0.829 1.047 -0.822) 1.568 ======================= Grid point 71 (56/126) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -8.281 5.607 -4.770) 11.079 1.332 ( -8.106 1.284 5.066) 9.645 1.783 ( 1.723 -2.519 1.385) 3.352 1.949 ( -0.431 -0.025 1.059) 1.144 2.127 ( -2.540 -3.892 3.436) 5.779 2.465 ( 1.435 -0.454 5.571) 5.771 2.896 ( 5.237 -3.382 0.154) 6.237 3.119 ( 2.457 -7.034 -4.425) 8.665 3.861 ( -1.873 4.929 -1.427) 5.463 4.352 ( -7.939 6.764 6.611) 12.348 4.882 ( 4.700 2.431 -3.872) 6.557 5.157 ( 1.294 -0.569 0.433) 1.478 5.580 ( -0.341 -2.732 -5.205) 5.888 5.711 ( -0.237 -0.572 -0.188) 0.647 6.067 ( 1.113 1.058 0.701) 1.688 9.110 ( 1.968 -1.580 3.093) 3.992 10.017 ( -1.920 6.728 -1.634) 7.185 10.358 ( -4.569 -0.202 -0.220) 4.579 10.876 ( 6.112 -2.745 3.282) 7.461 11.207 ( -0.628 0.843 0.753) 1.293 11.573 ( -0.913 -0.558 0.842) 1.361 ======================= Grid point 72 (57/126) ======================= q-point: ( 0.48 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -6.731 8.676 -4.861) 12.009 1.395 ( 2.418 10.477 5.009) 11.861 1.775 ( 1.319 -4.806 -0.051) 4.984 1.853 ( -2.191 0.104 6.504) 6.864 2.135 ( 3.366 0.865 -0.011) 3.476 2.497 ( 1.463 0.409 6.189) 6.373 2.953 ( 6.536 -3.616 -2.635) 7.921 3.062 ( 3.493 -3.758 -1.736) 5.416 3.882 ( -3.620 2.417 -2.624) 5.082 4.324 ( -7.531 6.250 7.027) 12.047 4.940 ( -1.072 -1.878 -4.222) 4.744 5.134 ( -0.031 -1.906 -0.742) 2.045 5.522 ( 0.671 -2.035 -1.629) 2.692 5.735 ( 1.496 1.121 -1.440) 2.360 6.083 ( -0.336 -0.437 -0.249) 0.605 9.111 ( 1.576 -1.916 2.901) 3.817 10.042 ( -5.664 1.360 0.956) 5.903 10.309 ( -1.767 4.277 -2.384) 5.206 10.908 ( 3.597 -4.431 0.817) 5.765 11.218 ( 0.550 -0.411 4.069) 4.127 11.551 ( -0.816 0.988 -0.076) 1.283 ======================= Grid point 74 (58/126) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -0.224 -8.009 -10.385) 13.117 1.286 ( 1.671 -11.386 -13.789) 17.960 1.671 ( -1.533 -11.386 -8.271) 14.156 1.905 ( -0.633 3.419 -1.537) 3.801 2.129 ( 0.297 -5.897 -3.422) 6.825 2.350 ( 0.192 -5.454 -4.965) 7.378 3.075 ( 1.157 6.230 5.836) 8.615 3.286 ( -1.725 0.675 5.615) 5.913 3.692 ( 0.944 -4.117 5.851) 7.217 4.159 ( -0.185 -0.181 -5.410) 5.416 5.043 ( 1.018 8.447 2.336) 8.823 5.185 ( -0.510 2.033 -1.060) 2.349 5.554 ( -1.006 -2.313 4.530) 5.185 5.709 ( 0.127 -2.475 1.395) 2.844 6.084 ( 0.453 2.211 0.465) 2.304 9.293 ( -0.114 9.317 -7.652) 12.057 9.851 ( 1.354 -1.299 1.550) 2.434 10.214 ( -1.879 -6.030 2.068) 6.645 11.062 ( 0.447 5.443 -5.475) 7.733 11.197 ( 1.294 1.008 -5.565) 5.802 11.582 ( -1.103 -1.519 1.517) 2.414 ======================= Grid point 75 (59/126) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.540 -0.061 -18.705) 18.713 1.012 ( 4.491 -5.602 -16.211) 17.730 1.576 ( 11.607 -10.929 -12.841) 20.471 1.959 ( -1.010 1.072 -1.678) 2.233 2.042 ( 2.872 -2.687 -2.489) 4.654 2.303 ( 2.846 -2.963 -3.384) 5.323 3.163 ( -5.193 3.660 7.540) 9.859 3.268 ( -0.403 2.413 5.965) 6.447 3.650 ( 4.002 -4.703 7.310) 9.569 4.167 ( -0.202 0.247 -5.458) 5.468 5.130 ( -4.798 4.023 0.659) 6.296 5.214 ( -0.678 1.024 0.320) 1.270 5.512 ( 2.745 -2.158 0.932) 3.614 5.687 ( 0.540 -0.407 5.457) 5.499 6.114 ( -1.451 1.148 0.547) 1.929 9.411 ( -9.246 9.493 -8.024) 15.491 9.860 ( 1.232 -3.200 1.575) 3.773 10.130 ( 5.342 -3.101 3.356) 7.030 11.144 ( -2.237 2.852 -5.659) 6.721 11.180 ( -0.580 -1.662 -8.104) 8.293 11.560 ( 0.731 0.369 1.170) 1.429 ======================= Grid point 78 (60/126) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 2.234 4.421 2.414) 5.510 1.557 ( 3.441 -3.374 -2.672) 5.511 1.717 ( 1.698 -2.503 0.770) 3.121 1.857 ( -0.421 -1.385 -3.287) 3.591 2.152 ( 1.589 -2.694 0.667) 3.198 2.502 ( 0.541 -3.077 -4.926) 5.833 2.870 ( -4.357 -7.105 1.957) 8.562 3.023 ( -0.466 -5.692 2.075) 6.076 3.902 ( -0.237 4.527 0.426) 4.553 4.461 ( 7.375 8.408 -6.097) 12.737 4.874 ( -5.067 5.856 6.412) 10.054 5.120 ( 0.621 -0.151 0.707) 0.953 5.487 ( -1.516 -2.807 -1.659) 3.596 5.749 ( 0.118 -1.945 0.862) 2.131 6.073 ( -0.476 0.994 0.504) 1.212 9.092 ( -0.032 -0.713 -0.909) 1.156 10.039 ( -1.113 6.988 -1.934) 7.335 10.404 ( 4.384 0.879 2.380) 5.065 10.837 ( -2.316 -3.469 1.273) 4.361 11.200 ( -0.925 -0.135 -3.174) 3.309 11.579 ( 1.469 1.075 0.568) 1.907 ======================= Grid point 79 (61/126) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -4.988 4.152 -2.878) 7.100 1.499 ( -5.306 -1.446 -0.743) 5.550 1.668 ( 6.622 -4.758 1.405) 8.275 1.893 ( 1.871 0.366 -2.895) 3.466 2.140 ( 1.718 -3.321 4.543) 5.883 2.496 ( 1.963 0.238 0.237) 1.992 2.670 ( 0.743 -7.447 -5.457) 9.262 2.911 ( 1.406 -5.938 6.386) 8.833 3.966 ( -1.877 3.768 -2.123) 4.715 4.735 ( 1.092 8.730 -2.355) 9.108 4.899 ( -4.257 5.775 5.173) 8.845 5.127 ( 0.116 -1.631 0.469) 1.701 5.393 ( 1.410 -4.702 -3.152) 5.834 5.720 ( -0.546 -0.072 0.435) 0.701 6.081 ( -0.010 0.100 -0.128) 0.163 9.091 ( 0.907 -0.750 0.452) 1.261 10.166 ( -1.462 8.510 -2.651) 9.033 10.438 ( -3.116 -0.393 1.893) 3.667 10.750 ( 4.175 -6.166 2.481) 7.849 11.181 ( 1.395 -1.353 -0.569) 2.025 11.643 ( -1.006 3.449 0.468) 3.624 ======================= Grid point 80 (62/126) ======================= q-point: ( 0.69 -0.09 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -4.304 3.439 -4.083) 6.858 1.510 ( 4.609 5.148 -0.900) 6.968 1.691 ( 2.393 -4.774 3.318) 6.287 1.891 ( 0.180 -1.465 -1.173) 1.885 2.118 ( 2.075 -1.126 4.482) 5.066 2.503 ( 1.446 -3.187 -1.928) 3.996 2.672 ( 6.031 -0.890 -5.296) 8.076 2.904 ( 6.135 -1.188 6.534) 9.041 3.964 ( -3.913 1.651 -2.518) 4.937 4.773 ( -9.800 3.937 4.994) 11.682 4.868 ( -4.267 -2.576 -3.666) 6.187 5.088 ( 0.319 0.827 -1.181) 1.476 5.434 ( 6.081 0.206 1.378) 6.239 5.721 ( 0.014 0.361 0.247) 0.438 6.072 ( -0.583 -0.418 -1.212) 1.408 9.090 ( 0.683 -0.918 0.377) 1.205 10.233 ( -7.800 1.489 2.262) 8.257 10.356 ( -0.753 3.191 -3.384) 4.712 10.743 ( 5.326 -4.751 0.779) 7.180 11.216 ( 3.691 -1.009 2.410) 4.522 11.633 ( -4.363 1.144 -0.239) 4.517 ======================= Grid point 81 (63/126) ======================= q-point: (-0.31 -0.09 -0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -2.237 -1.743 -0.198) 2.843 1.508 ( -1.333 -8.817 1.609) 9.062 1.760 ( 6.026 0.989 -1.611) 6.315 1.905 ( -0.346 3.621 1.085) 3.796 2.175 ( 4.630 -1.261 -0.489) 4.823 2.468 ( 2.242 -2.768 -4.692) 5.891 2.812 ( 4.962 3.213 -2.256) 6.327 3.070 ( 8.079 2.311 4.804) 9.679 3.883 ( -5.343 -0.348 -0.948) 5.437 4.514 ( -8.561 -7.956 -5.218) 12.799 4.792 ( -5.110 4.237 4.658) 8.109 5.126 ( 0.000 1.806 -1.288) 2.219 5.560 ( 3.406 1.984 4.738) 6.163 5.729 ( 1.501 -1.192 -0.409) 1.960 6.050 ( -1.395 0.455 -1.516) 2.110 9.090 ( 0.689 0.081 -1.114) 1.312 10.052 ( -7.632 -1.622 2.024) 8.060 10.409 ( 0.027 0.004 -1.534) 1.535 10.792 ( 3.324 1.567 -2.231) 4.299 11.229 ( -0.464 -1.619 2.209) 2.778 11.582 ( -0.537 0.087 -0.872) 1.028 ======================= Grid point 83 (64/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 0.000 0.000 -24.505) 24.505 0.472 ( 0.000 0.000 -24.505) 24.505 0.628 ( 0.000 0.000 -32.832) 32.832 1.939 ( 0.000 0.000 -0.994) 0.994 1.939 ( 0.000 0.000 -0.994) 0.994 2.312 ( -0.000 -0.000 2.237) 2.237 3.406 ( -0.000 -0.000 4.409) 4.409 3.406 ( -0.000 -0.000 4.409) 4.409 3.703 ( -0.000 -0.000 9.029) 9.029 4.062 ( 0.000 0.000 -7.219) 7.219 5.232 ( -0.000 -0.000 0.020) 0.020 5.232 ( -0.000 -0.000 0.020) 0.020 5.362 ( 0.000 0.000 -2.663) 2.663 5.872 ( -0.000 -0.000 8.400) 8.400 6.152 ( 0.000 0.000 -1.456) 1.456 9.846 ( -0.000 -0.000 1.323) 1.323 9.846 ( -0.000 -0.000 1.323) 1.323 9.887 ( 0.000 0.000 -0.330) 0.330 11.013 ( 0.000 0.000 -6.060) 6.060 11.013 ( 0.000 0.000 -6.060) 6.060 11.571 ( -0.000 -0.000 0.574) 0.574 ======================= Grid point 85 (65/126) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 9.603 6.083 -6.836) 13.264 1.146 ( 13.170 13.531 9.315) 21.055 1.725 ( 2.694 6.624 -5.237) 8.863 1.886 ( -1.823 -2.083 1.033) 2.954 2.067 ( 1.242 2.504 -4.733) 5.496 2.326 ( 2.325 0.650 -5.504) 6.010 3.039 ( -4.592 -9.395 0.307) 10.462 3.209 ( -6.461 -0.603 2.227) 6.861 3.871 ( 3.240 0.359 1.865) 3.756 4.142 ( 3.401 4.895 -2.871) 6.616 5.012 ( -0.858 -3.059 1.982) 3.745 5.178 ( -1.461 -0.698 0.034) 1.619 5.577 ( -0.650 1.885 -0.201) 2.004 5.786 ( -0.442 -0.789 4.347) 4.440 6.080 ( 0.064 -1.300 -0.729) 1.491 9.071 ( -1.241 -1.460 -4.454) 4.849 9.987 ( 3.375 3.066 0.299) 4.570 10.293 ( 1.395 3.551 1.516) 4.105 10.957 ( -1.916 -5.999 -0.910) 6.363 11.140 ( 1.358 3.067 -2.325) 4.081 11.549 ( -1.347 -0.409 -0.269) 1.433 ======================= Grid point 86 (66/126) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 6.593 0.200 -3.649) 7.538 1.508 ( 1.616 6.821 4.274) 8.210 1.706 ( -3.389 -3.944 -0.195) 5.204 1.861 ( -3.694 3.504 -1.060) 5.201 2.090 ( 1.744 -1.983 0.888) 2.786 2.359 ( 0.534 0.951 -3.704) 3.861 2.749 ( -5.211 -9.071 -2.959) 10.871 3.109 ( -3.213 -0.905 4.011) 5.218 3.924 ( 1.940 0.475 -1.637) 2.582 4.397 ( 7.635 9.494 -3.364) 12.639 5.006 ( 2.804 -0.797 2.681) 3.961 5.143 ( -0.304 -0.827 0.242) 0.913 5.550 ( -5.817 0.243 1.663) 6.055 5.740 ( -0.170 -1.683 1.839) 2.499 6.062 ( 0.639 -1.257 -1.225) 1.868 9.058 ( 0.409 0.267 -1.269) 1.360 10.126 ( 2.541 5.137 -0.899) 5.801 10.399 ( 3.513 2.443 1.851) 4.662 10.789 ( -2.364 -7.176 -0.590) 7.578 11.188 ( -2.255 2.161 -0.264) 3.135 11.580 ( 3.093 2.355 -0.562) 3.928 ======================= Grid point 87 (67/126) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 3.593 -0.320 -5.051) 6.207 1.481 ( -4.805 -5.160 -1.392) 7.187 1.570 ( -2.833 1.932 -0.695) 3.499 1.821 ( -2.111 -0.794 -2.563) 3.414 2.153 ( 1.860 4.685 1.248) 5.193 2.341 ( -0.451 -6.020 -2.728) 6.625 2.603 ( -0.364 0.802 1.355) 1.616 3.032 ( -1.500 -1.581 8.815) 9.081 3.963 ( 0.750 0.445 -3.673) 3.775 4.731 ( 6.015 8.443 -4.367) 11.249 5.006 ( -0.083 -3.253 0.616) 3.311 5.172 ( 4.185 0.501 1.379) 4.435 5.367 ( -8.051 -2.671 3.352) 9.121 5.738 ( 0.232 0.366 0.507) 0.668 6.054 ( 0.391 -0.629 -1.392) 1.576 9.074 ( 0.308 0.263 -0.155) 0.433 10.272 ( 0.687 5.725 -2.103) 6.138 10.505 ( 6.344 -2.207 2.656) 7.223 10.603 ( -5.081 -3.338 -0.016) 6.080 11.162 ( -1.924 0.489 0.398) 2.024 11.698 ( 2.425 1.937 -0.018) 3.104 ======================= Grid point 92 (68/126) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -2.925 19.509 -0.000) 19.727 0.874 ( -1.283 20.336 -0.000) 20.377 1.262 ( 2.396 27.195 -0.000) 27.300 1.838 ( 0.629 -4.434 0.000) 4.479 2.102 ( 1.290 2.970 -0.000) 3.238 2.309 ( -1.344 1.951 -0.000) 2.369 3.204 ( -1.326 -8.604 0.000) 8.705 3.380 ( 2.934 -2.942 0.000) 4.155 3.813 ( -2.402 -0.002 -0.000) 2.402 4.032 ( 0.818 3.122 -0.000) 3.227 5.112 ( -1.973 -5.962 0.000) 6.280 5.154 ( 1.935 -3.607 0.000) 4.093 5.642 ( 0.411 4.788 -0.000) 4.806 5.742 ( -0.162 -1.271 0.000) 1.281 6.084 ( -0.426 -1.892 0.000) 1.939 9.036 ( -0.214 -0.519 0.000) 0.562 9.887 ( 0.115 0.851 -0.000) 0.859 10.265 ( 0.989 2.711 -0.000) 2.886 10.953 ( -1.756 -1.955 0.000) 2.628 11.104 ( 0.637 -1.044 0.000) 1.223 11.647 ( 0.352 0.249 0.000) 0.431 ======================= Grid point 93 (69/126) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -1.898 12.318 -0.000) 12.463 1.336 ( 8.396 14.965 -0.000) 17.160 1.735 ( 6.109 -0.427 0.000) 6.124 1.812 ( 1.527 8.154 -0.000) 8.296 2.134 ( -2.674 2.138 -0.000) 3.424 2.344 ( -2.897 6.118 -0.000) 6.769 2.974 ( -6.110 -8.006 0.000) 10.071 3.326 ( -3.769 -1.408 -0.000) 4.023 3.795 ( 2.342 -1.614 0.000) 2.844 4.147 ( 3.689 5.108 -0.000) 6.301 4.974 ( -0.275 -4.259 0.000) 4.268 5.120 ( 1.557 -3.669 0.000) 3.986 5.678 ( -2.831 4.383 -0.000) 5.218 5.761 ( 3.172 -3.752 0.000) 4.913 6.031 ( -0.507 -2.246 0.000) 2.302 9.032 ( -0.220 0.939 -0.000) 0.965 9.950 ( 4.464 0.912 0.000) 4.556 10.345 ( 1.013 2.789 -0.000) 2.968 10.848 ( -1.993 -4.375 0.000) 4.807 11.162 ( 3.484 2.942 0.000) 4.560 11.610 ( -4.072 0.452 -0.000) 4.097 ======================= Grid point 94 (70/126) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -1.342 3.280 -0.000) 3.544 1.664 ( 1.849 6.662 -0.000) 6.914 1.699 ( -2.897 -2.815 -0.000) 4.039 1.917 ( 0.413 -1.459 0.000) 1.516 2.148 ( -3.449 7.267 -0.000) 8.044 2.413 ( -2.798 3.238 -0.000) 4.280 2.693 ( -6.848 -4.157 -0.000) 8.011 3.204 ( -4.631 -1.977 -0.000) 5.035 3.827 ( 3.845 -1.696 0.000) 4.203 4.397 ( 7.391 9.003 -0.000) 11.648 4.954 ( 3.662 -1.910 0.000) 4.130 5.072 ( 1.005 -3.778 0.000) 3.909 5.661 ( -3.557 -3.445 -0.000) 4.952 5.732 ( 0.167 0.635 -0.000) 0.657 5.998 ( 0.830 -0.959 0.000) 1.268 9.063 ( -0.072 2.194 -0.000) 2.196 10.093 ( 7.401 1.927 0.000) 7.648 10.373 ( 0.350 -2.444 0.000) 2.468 10.756 ( -2.946 0.905 -0.000) 3.082 11.303 ( 1.218 4.167 -0.000) 4.341 11.549 ( -0.693 0.008 -0.000) 0.693 ======================= Grid point 95 (71/126) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.757 2.493 -0.000) 2.606 1.486 ( -5.694 -4.514 -0.000) 7.267 1.740 ( -5.878 5.340 -0.000) 7.941 1.857 ( -3.738 -0.141 -0.000) 3.740 2.243 ( -4.078 -4.129 0.000) 5.803 2.328 ( -1.232 10.290 -0.000) 10.364 2.639 ( -0.762 0.254 -0.000) 0.803 3.110 ( -0.512 -1.762 0.000) 1.835 3.863 ( 3.267 -1.994 0.000) 3.827 4.699 ( 5.557 5.127 0.000) 7.561 4.994 ( 0.093 0.949 -0.000) 0.953 5.041 ( 6.218 -4.215 0.000) 7.512 5.476 ( -5.780 -4.557 -0.000) 7.360 5.738 ( -0.037 -0.377 0.000) 0.379 6.024 ( 1.158 1.108 0.000) 1.603 9.096 ( -0.902 1.913 -0.000) 2.115 10.261 ( 0.571 -8.585 0.000) 8.604 10.301 ( 7.899 3.333 0.000) 8.573 10.771 ( -4.200 6.631 -0.000) 7.849 11.282 ( -6.788 1.235 -0.000) 6.899 11.623 ( 5.579 -0.502 0.000) 5.601 ======================= Grid point 96 (72/126) ======================= q-point: ( 0.11 -0.11 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 1.042 0.563 0.000) 1.184 1.510 ( 5.362 7.941 -0.000) 9.582 1.694 ( -9.572 4.893 -0.000) 10.750 1.765 ( -2.325 -2.339 0.000) 3.298 2.160 ( -1.320 3.513 -0.000) 3.752 2.468 ( -3.285 -0.251 -0.000) 3.295 2.640 ( 0.986 6.542 -0.000) 6.616 3.102 ( 0.982 -0.639 0.000) 1.172 3.875 ( 2.607 -2.462 0.000) 3.586 4.654 ( -5.881 -6.412 0.000) 8.701 5.033 ( 2.632 -1.528 0.000) 3.043 5.157 ( 4.391 0.595 0.000) 4.431 5.332 ( 0.002 -0.996 0.000) 0.996 5.735 ( 0.422 0.352 0.000) 0.550 6.062 ( 0.335 0.920 -0.000) 0.979 9.098 ( -1.872 1.052 -0.000) 2.148 10.105 ( 0.817 -7.932 0.000) 7.974 10.480 ( 5.053 -0.130 0.000) 5.054 10.816 ( -5.204 7.786 -0.000) 9.365 11.175 ( -3.921 -0.324 -0.000) 3.935 11.655 ( 0.953 -2.869 0.000) 3.024 ======================= Grid point 97 (73/126) ======================= q-point: ( 0.11 -0.11 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 1.988 0.732 0.000) 2.118 1.510 ( -9.417 -2.675 -0.000) 9.790 1.701 ( -0.829 3.792 -0.000) 3.882 1.835 ( 2.682 4.033 -0.000) 4.844 2.193 ( -4.561 -1.197 -0.000) 4.716 2.342 ( -2.388 2.864 -0.000) 3.729 2.871 ( 2.177 11.043 -0.000) 11.255 3.100 ( 0.640 -0.671 0.000) 0.928 3.882 ( 2.593 -1.786 0.000) 3.149 4.356 ( -8.846 -7.345 -0.000) 11.498 5.029 ( 2.304 -3.394 0.000) 4.102 5.123 ( -0.708 -2.551 0.000) 2.647 5.453 ( 5.971 1.981 0.000) 6.291 5.777 ( 1.155 1.775 -0.000) 2.117 6.070 ( -0.029 -0.216 0.000) 0.217 9.068 ( -2.195 0.215 -0.000) 2.206 9.996 ( 1.496 -5.833 0.000) 6.021 10.451 ( -3.473 -2.495 -0.000) 4.277 10.890 ( 0.145 3.704 -0.000) 3.707 11.125 ( -0.748 -0.800 0.000) 1.095 11.597 ( -1.927 -0.180 -0.000) 1.935 ======================= Grid point 98 (74/126) ======================= q-point: ( 0.11 -0.11 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -15.370 -0.843 -0.000) 15.393 1.302 ( -9.058 -6.630 -0.000) 11.225 1.675 ( -9.622 -3.053 -0.000) 10.095 1.783 ( 2.577 -3.109 0.000) 4.038 2.111 ( -5.704 3.660 -0.000) 6.777 2.371 ( -3.394 2.341 -0.000) 4.123 3.072 ( 4.759 1.793 0.000) 5.085 3.194 ( 3.571 7.222 -0.000) 8.056 3.880 ( 1.012 -3.270 0.000) 3.423 4.110 ( -4.915 -2.796 -0.000) 5.655 5.028 ( 3.023 -0.643 0.000) 3.091 5.100 ( 2.878 -2.145 0.000) 3.589 5.585 ( 2.087 3.612 -0.000) 4.172 5.800 ( 0.120 -1.752 0.000) 1.756 6.066 ( 0.934 -0.717 0.000) 1.177 9.038 ( -0.948 0.120 -0.000) 0.955 9.927 ( 0.539 -3.509 0.000) 3.550 10.332 ( -4.290 -0.966 -0.000) 4.397 10.940 ( 3.344 -1.672 0.000) 3.739 11.097 ( -1.061 -0.150 -0.000) 1.072 11.608 ( -1.096 3.680 -0.000) 3.839 ======================= Grid point 101 (75/126) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -0.406 3.070 -3.746) 4.860 1.524 ( -0.707 10.426 3.512) 11.024 1.736 ( 0.421 0.825 2.101) 2.296 1.900 ( 1.589 3.415 3.526) 5.160 2.266 ( 1.231 2.271 0.284) 2.599 2.492 ( -0.692 5.539 1.027) 5.676 2.962 ( -3.509 -2.858 -0.693) 4.578 3.269 ( 4.054 -2.187 -0.596) 4.645 3.767 ( -2.413 -2.509 -0.327) 3.496 4.238 ( 1.063 8.395 2.408) 8.798 4.815 ( -1.565 -6.870 -6.078) 9.305 5.083 ( -0.389 -0.769 2.151) 2.317 5.594 ( 3.771 -4.080 -0.086) 5.556 5.788 ( -1.118 1.587 0.062) 1.943 6.023 ( -1.442 -0.852 -0.014) 1.675 9.087 ( -0.157 2.056 1.182) 2.377 9.886 ( 1.055 -0.608 -0.242) 1.241 10.390 ( -0.485 1.754 0.310) 1.846 10.863 ( -2.114 0.061 0.280) 2.133 11.145 ( 1.900 1.595 0.477) 2.526 11.648 ( -0.009 0.386 -1.295) 1.351 ======================= Grid point 102 (76/126) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -1.038 -0.770 -2.093) 2.460 1.673 ( 0.047 2.338 -1.275) 2.663 1.773 ( -1.560 2.106 -0.405) 2.652 1.933 ( -0.551 2.539 1.913) 3.227 2.279 ( -0.516 -1.188 -2.607) 2.910 2.563 ( -4.020 5.665 0.842) 6.998 2.810 ( -5.472 -2.283 3.268) 6.771 3.204 ( -3.660 -4.047 -1.163) 5.579 3.727 ( 3.673 -3.070 1.855) 5.134 4.475 ( 4.922 8.121 0.534) 9.511 4.731 ( 3.587 -3.200 -5.519) 7.318 5.065 ( -0.730 0.017 2.804) 2.898 5.548 ( 1.514 -5.579 0.225) 5.785 5.788 ( -2.011 0.703 -0.451) 2.178 6.002 ( 0.292 0.418 1.137) 1.246 9.140 ( -1.250 4.386 -0.432) 4.581 9.951 ( 6.473 -0.504 -0.373) 6.504 10.341 ( -1.851 -3.985 1.111) 4.532 10.885 ( -2.245 6.149 -0.572) 6.571 11.272 ( 4.919 3.892 -1.918) 6.559 11.607 ( -3.654 -0.663 -0.717) 3.783 ======================= Grid point 103 (77/126) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -0.516 2.046 -6.077) 6.433 1.506 ( -5.928 -4.988 -1.168) 7.835 1.856 ( -0.358 2.972 -3.216) 4.394 1.971 ( -2.372 2.762 1.771) 4.049 2.234 ( -0.383 -0.963 -3.921) 4.056 2.574 ( -2.615 4.540 1.948) 5.590 2.703 ( -4.662 0.023 4.336) 6.366 3.074 ( -2.049 -1.189 0.222) 2.379 3.750 ( 5.334 -4.371 2.769) 7.431 4.634 ( 7.332 -4.571 -6.274) 10.678 4.822 ( 1.621 4.119 0.527) 4.458 5.069 ( 0.025 2.309 2.642) 3.508 5.450 ( -1.092 -4.707 1.400) 5.031 5.747 ( -1.856 0.029 -1.145) 2.181 6.037 ( 1.358 0.608 1.602) 2.187 9.188 ( -3.035 4.507 -0.994) 5.524 10.053 ( 4.948 -4.909 0.245) 6.974 10.245 ( 2.456 -1.758 0.741) 3.110 10.975 ( -3.485 7.782 -1.689) 8.692 11.390 ( -3.430 1.793 -4.282) 5.772 11.540 ( 1.453 -0.133 0.940) 1.736 ======================= Grid point 104 (78/126) ======================= q-point: (-0.68 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -2.060 0.481 -7.052) 7.363 1.526 ( 6.051 7.515 -3.790) 10.366 1.812 ( -4.648 -1.627 0.662) 4.969 1.931 ( -3.407 0.533 0.743) 3.527 2.268 ( -0.105 2.560 -0.726) 2.663 2.538 ( -4.762 -0.105 3.991) 6.214 2.755 ( 2.727 7.372 -0.457) 7.874 3.075 ( 0.055 1.867 0.401) 1.911 3.753 ( 4.963 -5.386 2.621) 7.779 4.624 ( 2.681 -6.663 -4.748) 8.610 4.822 ( -2.024 -2.321 -1.307) 3.346 5.163 ( 0.990 2.810 0.114) 2.982 5.352 ( -0.170 -1.925 4.906) 5.273 5.746 ( 0.014 1.744 -0.976) 1.999 6.057 ( 0.879 -0.814 0.770) 1.424 9.193 ( -4.434 3.348 -1.037) 5.652 9.955 ( 0.976 -6.900 1.150) 7.063 10.359 ( 6.635 -0.233 -0.197) 6.642 11.013 ( -5.770 4.580 -2.787) 7.877 11.267 ( -6.337 -0.622 -1.426) 6.526 11.600 ( 1.458 0.819 -0.673) 1.803 ======================= Grid point 105 (79/126) ======================= q-point: ( 0.32 -0.12 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 1.771 0.536 -3.760) 4.191 1.656 ( -5.300 -0.792 1.369) 5.531 1.768 ( -0.862 2.901 -1.544) 3.397 1.936 ( -0.275 3.172 0.779) 3.277 2.226 ( -1.813 -0.480 0.255) 1.893 2.538 ( -3.170 5.245 3.521) 7.068 2.938 ( 3.527 2.129 -2.502) 4.820 3.131 ( 0.606 4.589 1.095) 4.757 3.754 ( 4.829 -4.013 0.983) 6.355 4.454 ( -9.079 -3.561 0.443) 9.762 4.762 ( 4.964 -5.232 -5.739) 9.216 5.127 ( -2.219 -2.042 1.118) 3.217 5.435 ( 4.708 3.207 3.402) 6.635 5.791 ( 0.271 1.685 -0.465) 1.769 6.044 ( 0.486 -1.695 -0.068) 1.765 9.146 ( -4.502 1.135 -0.503) 4.670 9.881 ( 1.689 -3.208 0.783) 3.709 10.422 ( 1.956 -2.011 -0.110) 2.807 10.940 ( -5.058 0.023 -2.202) 5.516 11.169 ( -3.151 0.073 0.475) 3.188 11.633 ( -0.299 1.785 -1.212) 2.179 ======================= Grid point 110 (80/126) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 0.155 -4.061 -7.842) 8.832 1.647 ( 1.233 -5.814 -5.861) 8.347 1.810 ( -0.624 3.581 -0.440) 3.662 1.906 ( 0.586 -3.973 -2.595) 4.781 2.242 ( -1.893 -1.372 1.059) 2.566 2.596 ( 0.810 -2.534 -6.803) 7.305 2.921 ( 0.073 1.019 3.270) 3.426 3.185 ( -0.272 -2.123 4.601) 5.074 3.670 ( 0.358 -3.768 4.323) 5.746 4.319 ( -0.440 -4.365 -7.366) 8.573 4.806 ( 0.878 10.802 2.168) 11.052 5.155 ( -1.303 2.381 0.268) 2.727 5.483 ( 0.459 -3.196 5.513) 6.389 5.779 ( 0.085 -2.097 -1.379) 2.511 6.032 ( 0.063 1.153 1.079) 1.580 9.238 ( -0.246 6.830 -3.292) 7.585 9.852 ( 1.845 -1.358 1.023) 2.509 10.307 ( -2.271 -5.723 0.850) 6.215 11.014 ( -0.258 7.651 -3.590) 8.455 11.237 ( 1.993 3.738 -3.284) 5.360 11.608 ( -1.013 -1.384 -0.969) 1.969 ======================= Grid point 111 (81/126) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.923 1.521 -13.838) 13.952 1.418 ( -6.296 -8.833 -8.113) 13.545 1.831 ( 2.341 -3.907 -2.192) 5.055 1.940 ( 2.380 4.056 -5.739) 7.420 2.147 ( -1.144 -3.155 -0.549) 3.401 2.547 ( 2.329 -4.812 -7.802) 9.457 2.934 ( -2.155 2.677 8.304) 8.987 3.147 ( -0.755 -0.210 5.043) 5.104 3.625 ( 4.357 -5.751 6.160) 9.487 4.285 ( 2.515 -2.540 -6.420) 7.349 5.001 ( -1.903 7.914 1.249) 8.234 5.170 ( -1.362 2.110 1.260) 2.810 5.444 ( 0.970 -1.872 5.878) 6.245 5.719 ( -0.151 -2.552 -2.066) 3.287 6.066 ( 0.315 0.943 2.135) 2.355 9.343 ( -4.698 8.122 -3.732) 10.098 9.898 ( 4.358 -2.808 0.958) 5.272 10.163 ( 1.073 -4.896 1.440) 5.214 11.136 ( -3.103 7.450 -4.450) 9.216 11.342 ( 0.216 1.461 -6.879) 7.035 11.548 ( -0.848 -0.471 -0.292) 1.013 ======================= Grid point 112 (82/126) ======================= q-point: (-0.47 -0.13 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -2.068 -0.976 -14.159) 14.342 1.396 ( 8.468 6.316 -9.567) 14.252 1.811 ( 2.319 -2.530 -1.474) 3.735 1.945 ( -2.771 -1.937 -0.110) 3.383 2.195 ( 5.056 1.223 -5.055) 7.254 2.523 ( 3.802 -2.614 -6.916) 8.314 2.939 ( -2.934 2.474 6.384) 7.449 3.147 ( 0.672 0.544 6.335) 6.393 3.620 ( 5.445 -4.407 5.784) 9.084 4.287 ( 2.865 -2.608 -6.230) 7.336 4.982 ( -8.802 2.127 0.807) 9.092 5.196 ( -0.625 1.074 -0.224) 1.263 5.440 ( 1.377 -0.855 8.256) 8.414 5.719 ( 2.474 0.218 -2.320) 3.398 6.062 ( -1.074 -0.368 1.749) 2.085 9.351 ( -8.053 4.952 -3.985) 10.259 9.848 ( 1.052 -4.292 1.580) 4.693 10.216 ( 7.260 -1.437 1.277) 7.510 11.144 ( -7.392 3.192 -5.173) 9.571 11.290 ( -3.438 -0.100 -6.039) 6.950 11.580 ( 1.665 0.689 -0.585) 1.894 ======================= Grid point 116 (83/126) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -3.215 5.375 -1.596) 6.463 1.421 ( -5.699 5.920 -2.148) 8.493 1.723 ( 3.766 -3.666 1.932) 5.599 1.916 ( -2.936 -3.055 3.420) 5.445 2.080 ( 1.880 -0.580 0.883) 2.156 2.449 ( 2.678 -0.767 5.225) 5.921 2.810 ( 6.980 -5.254 2.338) 9.044 2.997 ( 3.713 -5.228 -6.806) 9.351 3.942 ( -2.504 3.181 -0.259) 4.057 4.498 ( -9.944 7.994 7.259) 14.679 4.940 ( 1.134 3.177 -4.020) 5.248 5.134 ( 0.154 -1.650 -0.726) 1.809 5.504 ( 1.671 -4.757 -3.088) 5.912 5.713 ( 0.447 0.612 -0.785) 1.091 6.081 ( 0.504 0.323 0.555) 0.817 9.087 ( 0.790 -0.748 1.719) 2.035 10.140 ( -4.316 4.955 0.283) 6.577 10.362 ( -3.337 1.429 -1.764) 4.036 10.810 ( 6.090 -3.927 1.731) 7.451 11.201 ( 0.652 -1.219 1.176) 1.815 11.592 ( -2.713 2.260 0.606) 3.583 ======================= Grid point 119 (84/126) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -0.004 3.725 -21.151) 21.476 1.047 ( 0.186 -12.364 -17.073) 21.081 1.406 ( -0.166 -14.921 -19.031) 24.184 1.956 ( 0.088 1.733 -2.391) 2.954 2.023 ( -0.207 -4.674 -2.331) 5.227 2.279 ( 0.046 -1.637 -0.772) 1.811 3.206 ( 0.621 6.635 7.713) 10.193 3.290 ( -0.838 -0.132 7.360) 7.408 3.598 ( 0.281 -5.128 7.904) 9.426 4.171 ( -0.004 0.964 -5.501) 5.585 5.178 ( 0.288 5.167 0.920) 5.256 5.218 ( -0.134 1.279 -0.340) 1.330 5.483 ( -0.169 -4.530 -0.564) 4.568 5.685 ( -0.078 0.049 7.157) 7.158 6.129 ( 0.090 2.297 0.615) 2.379 9.532 ( -0.237 15.404 -7.048) 16.942 9.826 ( 1.007 -1.085 1.802) 2.332 10.082 ( -0.947 -8.200 3.646) 9.023 11.142 ( 0.058 2.635 -8.473) 8.874 11.196 ( 0.501 -1.500 -7.454) 7.620 11.559 ( -0.377 -0.630 1.409) 1.589 ======================= Grid point 123 (85/126) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 1.490 2.946 0.726) 3.380 1.515 ( 4.473 -0.883 -0.210) 4.564 1.640 ( -4.720 -4.335 -1.568) 6.598 1.873 ( -0.427 2.334 -3.145) 3.940 2.097 ( 2.048 -2.840 2.323) 4.202 2.455 ( 1.600 -1.387 -4.971) 5.403 2.712 ( -4.284 -7.923 -2.491) 9.345 2.921 ( -2.445 -5.119 8.107) 9.894 3.979 ( 0.600 3.208 -0.968) 3.404 4.645 ( 6.808 10.204 -6.665) 13.961 4.971 ( -1.233 3.557 5.306) 6.506 5.113 ( 0.234 -0.213 1.679) 1.709 5.416 ( -3.593 -4.800 -0.405) 6.010 5.724 ( 0.278 -0.367 0.567) 0.730 6.082 ( -0.081 -0.048 -0.160) 0.185 9.081 ( 0.094 -0.383 -0.539) 0.668 10.184 ( -0.019 7.667 -2.734) 8.140 10.425 ( 3.843 1.211 3.650) 5.437 10.738 ( -2.739 -6.630 0.240) 7.178 11.177 ( -0.788 -1.597 -1.653) 2.429 11.636 ( 1.673 3.940 0.117) 4.282 ======================= Grid point 124 (86/126) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -2.984 3.400 -2.640) 5.238 1.469 ( -1.481 -1.195 -2.907) 3.474 1.608 ( 5.195 -1.759 1.004) 5.576 1.890 ( -0.043 -0.116 -4.947) 4.949 2.098 ( 0.659 -1.207 6.563) 6.705 2.486 ( 1.019 -2.851 -6.076) 6.789 2.577 ( 2.545 -0.535 -1.318) 2.915 2.822 ( 1.990 -2.528 9.811) 10.325 4.017 ( -1.521 1.416 -2.196) 3.023 4.887 ( -0.523 6.118 -3.610) 7.123 4.961 ( -4.843 -1.090 1.765) 5.268 5.112 ( -3.519 1.491 1.600) 4.143 5.301 ( 6.395 -3.694 0.799) 7.429 5.729 ( -0.468 0.514 0.267) 0.745 6.077 ( -0.049 -0.279 -0.738) 0.790 9.080 ( 0.322 -0.343 0.124) 0.487 10.327 ( -1.370 7.178 -2.636) 7.769 10.420 ( -5.679 -1.274 1.741) 6.075 10.626 ( 6.058 -5.597 1.385) 8.364 11.159 ( 1.698 -0.752 0.482) 1.919 11.700 ( -1.957 1.754 0.088) 2.630 ======================= Grid point 125 (87/126) ======================= q-point: (-0.26 -0.14 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -3.149 -1.571 -2.704) 4.438 1.549 ( -0.367 -5.173 3.679) 6.359 1.643 ( 4.554 3.367 -0.731) 5.711 1.912 ( -0.023 2.639 -1.476) 3.024 2.088 ( 3.385 -1.959 0.598) 3.956 2.436 ( 0.743 -2.034 -4.924) 5.379 2.704 ( 5.898 3.756 -3.497) 7.818 2.926 ( 6.368 3.047 8.202) 10.822 3.973 ( -3.697 -0.609 -1.435) 4.013 4.690 ( -8.992 -9.226 -6.056) 14.235 4.897 ( -5.467 3.234 4.048) 7.532 5.120 ( 0.443 1.495 -0.349) 1.598 5.460 ( 6.883 2.331 3.813) 8.206 5.718 ( -0.326 -0.556 0.257) 0.694 6.071 ( -0.664 0.338 -1.242) 1.448 9.080 ( 0.337 -0.070 -0.616) 0.706 10.209 ( -7.999 -2.770 1.573) 8.610 10.407 ( -0.114 -0.072 -1.053) 1.062 10.712 ( 4.928 2.493 -1.473) 5.716 11.200 ( 2.695 -0.496 1.416) 3.085 11.633 ( -3.972 -1.187 -0.624) 4.192 ======================= Grid point 138 (88/126) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -3.596 12.861 -0.000) 13.354 1.241 ( 0.642 17.203 -0.000) 17.215 1.641 ( 1.817 7.961 -0.000) 8.166 1.786 ( 1.458 2.312 -0.000) 2.734 2.156 ( 0.593 4.100 -0.000) 4.142 2.385 ( -0.887 5.177 -0.000) 5.253 3.059 ( -2.541 -6.060 0.000) 6.572 3.323 ( 4.315 -2.746 0.000) 5.115 3.804 ( -3.305 -0.942 -0.000) 3.436 4.099 ( 1.195 4.152 -0.000) 4.321 4.999 ( -1.982 -5.792 0.000) 6.121 5.090 ( 1.063 -2.800 0.000) 2.995 5.674 ( 5.136 -2.552 0.000) 5.735 5.744 ( -3.615 2.469 -0.000) 4.378 6.047 ( -1.062 -1.725 0.000) 2.026 9.037 ( -0.225 0.834 -0.000) 0.864 9.896 ( 0.675 0.052 0.000) 0.677 10.329 ( 0.535 3.640 -0.000) 3.679 10.893 ( -2.583 -3.337 0.000) 4.220 11.110 ( 1.634 1.181 0.000) 2.016 11.654 ( 0.179 0.442 -0.000) 0.477 ======================= Grid point 139 (89/126) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -2.803 3.893 -0.000) 4.797 1.597 ( 4.126 11.910 -0.000) 12.605 1.699 ( 1.975 -0.408 0.000) 2.017 1.890 ( 1.582 -0.458 0.000) 1.647 2.230 ( -3.756 6.430 -0.000) 7.446 2.467 ( -2.397 5.696 -0.000) 6.180 2.845 ( -7.830 -5.222 -0.000) 9.411 3.290 ( -2.967 -2.609 -0.000) 3.951 3.761 ( 2.185 -2.054 0.000) 2.998 4.275 ( 4.925 8.390 -0.000) 9.729 4.893 ( 2.168 -4.360 0.000) 4.869 5.056 ( 0.656 -2.688 0.000) 2.767 5.666 ( 2.566 -5.731 0.000) 6.279 5.753 ( -1.983 3.010 -0.000) 3.604 5.997 ( -0.787 -1.056 0.000) 1.317 9.068 ( -0.388 2.887 -0.000) 2.913 9.960 ( 5.708 0.131 0.000) 5.709 10.375 ( -0.363 -0.310 -0.000) 0.477 10.810 ( -2.648 1.057 -0.000) 2.851 11.221 ( 5.219 3.210 0.000) 6.127 11.617 ( -4.103 0.165 -0.000) 4.107 ======================= Grid point 140 (90/126) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -1.619 2.434 -0.000) 2.923 1.605 ( -5.768 -4.922 -0.000) 7.583 1.810 ( -1.114 6.460 -0.000) 6.555 1.904 ( -0.516 0.488 -0.000) 0.711 2.284 ( -1.136 3.636 -0.000) 3.809 2.424 ( -7.591 1.967 -0.000) 7.841 2.679 ( -3.480 0.688 -0.000) 3.547 3.146 ( -3.177 -3.857 0.000) 4.997 3.788 ( 4.335 -2.536 0.000) 5.022 4.575 ( 6.539 8.856 -0.000) 11.009 4.903 ( 6.183 -3.912 0.000) 7.316 5.015 ( -0.489 -1.261 0.000) 1.352 5.556 ( -1.788 -6.178 0.000) 6.432 5.753 ( -1.681 0.582 -0.000) 1.779 6.001 ( 1.110 0.992 0.000) 1.489 9.118 ( -1.301 3.440 -0.000) 3.678 10.111 ( 9.073 -0.534 0.000) 9.089 10.293 ( -1.605 -4.507 0.000) 4.785 10.840 ( -3.011 6.829 -0.000) 7.464 11.378 ( 0.071 3.641 -0.000) 3.642 11.540 ( -0.140 -0.934 0.000) 0.945 ======================= Grid point 141 (91/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -1.531 3.526 -0.000) 3.844 1.446 ( 0.018 1.507 -0.000) 1.507 1.828 ( -4.762 2.027 -0.000) 5.176 1.864 ( -5.923 1.574 -0.000) 6.129 2.203 ( -3.315 1.156 -0.000) 3.511 2.521 ( -1.926 5.402 -0.000) 5.735 2.625 ( -0.124 1.819 -0.000) 1.824 3.080 ( 1.125 -1.236 0.000) 1.671 3.811 ( 3.938 -3.459 0.000) 5.242 4.728 ( -1.347 -1.398 0.000) 1.942 4.940 ( 6.699 -5.665 0.000) 8.773 5.066 ( 3.145 5.316 -0.000) 6.176 5.386 ( -3.685 -4.682 0.000) 5.958 5.734 ( -0.497 0.303 -0.000) 0.582 6.047 ( 1.170 0.844 0.000) 1.443 9.141 ( -2.549 2.726 -0.000) 3.732 10.092 ( 0.747 -8.379 0.000) 8.412 10.351 ( 7.371 1.585 0.000) 7.540 10.915 ( -4.550 7.572 -0.000) 8.834 11.293 ( -7.762 -0.120 -0.000) 7.763 11.605 ( 3.928 -0.819 0.000) 4.012 ======================= Grid point 143 (92/126) ======================= q-point: ( 0.17 -0.17 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 0.895 0.670 0.000) 1.118 1.657 ( -2.162 0.471 -0.000) 2.213 1.715 ( -0.022 5.675 -0.000) 5.675 1.817 ( -4.049 4.894 -0.000) 6.352 2.250 ( -1.522 2.307 -0.000) 2.763 2.403 ( -3.924 -0.739 -0.000) 3.993 2.832 ( 2.262 10.283 -0.000) 10.529 3.091 ( 0.650 -0.282 0.000) 0.709 3.816 ( 4.080 -3.489 0.000) 5.369 4.536 ( -9.108 -5.518 -0.000) 10.649 4.945 ( 5.821 -6.225 0.000) 8.523 5.157 ( -1.963 -1.489 -0.000) 2.464 5.343 ( 4.768 2.107 0.000) 5.213 5.759 ( 0.662 1.899 -0.000) 2.011 6.067 ( 0.489 -0.511 0.000) 0.708 9.123 ( -3.461 1.463 -0.000) 3.757 9.966 ( 1.439 -6.232 0.000) 6.396 10.462 ( 2.758 -1.620 0.000) 3.199 10.935 ( -4.657 3.831 -0.000) 6.030 11.166 ( -3.894 -0.495 -0.000) 3.925 11.620 ( -0.289 -0.125 -0.000) 0.315 ======================= Grid point 144 (93/126) ======================= q-point: ( 0.17 -0.17 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 1.419 -1.656 0.000) 2.181 1.465 ( -10.340 -0.003 -0.000) 10.340 1.780 ( -2.016 1.752 -0.000) 2.671 1.817 ( -6.017 -3.345 -0.000) 6.884 2.205 ( -2.594 3.491 -0.000) 4.349 2.439 ( -3.533 4.602 -0.000) 5.802 3.010 ( 2.175 1.042 0.000) 2.412 3.143 ( 1.668 6.771 -0.000) 6.974 3.835 ( 3.637 -3.187 0.000) 4.835 4.245 ( -9.160 -3.820 -0.000) 9.925 4.945 ( 5.576 -4.454 0.000) 7.136 5.078 ( -0.548 -1.909 0.000) 1.986 5.510 ( 5.108 3.816 0.000) 6.375 5.800 ( 0.132 0.302 -0.000) 0.330 6.053 ( 0.418 -1.383 0.000) 1.444 9.074 ( -2.858 0.254 -0.000) 2.869 9.906 ( 1.463 -3.104 0.000) 3.432 10.411 ( -3.066 -1.679 -0.000) 3.495 10.904 ( -0.237 -1.481 0.000) 1.500 11.117 ( -1.341 0.137 -0.000) 1.348 11.631 ( -1.102 2.722 -0.000) 2.937 ======================= Grid point 148 (94/126) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -0.131 -0.815 -3.592) 3.686 1.657 ( 0.805 4.500 0.553) 4.605 1.791 ( 0.024 2.668 -0.147) 2.672 1.952 ( -1.087 2.289 2.344) 3.452 2.255 ( 2.538 -2.387 -1.207) 3.687 2.600 ( 0.657 5.106 0.848) 5.218 2.909 ( -4.162 -2.816 0.440) 5.044 3.216 ( 2.668 -3.544 0.119) 4.437 3.699 ( -1.065 -4.396 1.026) 4.638 4.421 ( 0.459 8.572 0.124) 8.585 4.701 ( -0.766 -3.370 -5.450) 6.453 5.088 ( -1.718 1.314 2.258) 3.126 5.499 ( 3.189 -5.395 2.050) 6.594 5.809 ( -0.014 0.558 -0.380) 0.676 6.012 ( -1.311 -0.312 0.232) 1.368 9.156 ( -0.199 5.123 -0.544) 5.156 9.867 ( 1.872 -1.335 0.235) 2.311 10.381 ( -2.150 -2.719 0.457) 3.497 10.922 ( -1.543 5.860 -1.127) 6.164 11.194 ( 2.714 3.645 -0.626) 4.587 11.650 ( -0.530 -0.251 -1.378) 1.498 ======================= Grid point 149 (95/126) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -0.923 1.713 -6.859) 7.130 1.629 ( -5.622 -4.882 -0.875) 7.498 1.843 ( 1.138 3.821 -3.296) 5.173 1.994 ( -0.064 2.593 0.635) 2.671 2.224 ( 1.254 -3.488 -3.075) 4.816 2.647 ( -4.006 2.463 -1.042) 4.816 2.782 ( -3.641 -0.364 5.407) 6.529 3.116 ( -1.872 -4.650 1.882) 5.354 3.649 ( 4.583 -5.037 2.614) 7.295 4.505 ( 5.297 -4.513 -6.601) 9.592 4.797 ( 0.956 9.232 0.679) 9.306 5.085 ( -1.649 1.893 2.956) 3.878 5.443 ( 1.664 -5.078 1.859) 5.658 5.788 ( -1.974 -0.581 -1.522) 2.560 6.012 ( 0.964 0.455 1.757) 2.055 9.247 ( -2.834 6.551 -1.295) 7.255 9.930 ( 6.579 -1.713 0.252) 6.803 10.247 ( -1.803 -5.371 0.811) 5.723 11.034 ( -2.604 8.695 -1.828) 9.259 11.360 ( 4.173 5.005 -2.817) 7.099 11.587 ( -3.938 -1.297 -1.065) 4.281 ======================= Grid point 150 (96/126) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -3.051 3.747 -10.880) 11.905 1.447 ( 0.431 0.214 -3.095) 3.133 1.877 ( -1.491 -0.759 -2.345) 2.880 1.985 ( -2.459 -1.469 0.958) 3.020 2.246 ( 2.439 2.027 -3.350) 4.613 2.610 ( -2.552 -0.552 -0.134) 2.615 2.740 ( -1.539 3.947 5.073) 6.609 3.065 ( 1.047 -0.063 3.552) 3.704 3.646 ( 6.007 -6.272 2.878) 9.149 4.509 ( 6.773 -6.920 -6.713) 11.782 4.911 ( -5.154 4.199 0.724) 6.687 5.132 ( 1.534 3.795 1.773) 4.461 5.365 ( -0.469 -4.090 3.757) 5.573 5.754 ( -0.804 0.744 -1.957) 2.243 6.037 ( 1.164 -0.580 1.807) 2.227 9.288 ( -5.309 5.768 -1.352) 7.955 9.936 ( 1.323 -6.483 0.870) 6.674 10.225 ( 6.456 -0.888 0.259) 6.522 11.118 ( -5.048 6.676 -2.543) 8.748 11.399 ( -6.354 -0.586 -4.133) 7.602 11.561 ( 2.171 2.149 -0.123) 3.057 ======================= Grid point 151 (97/126) ======================= q-point: (-0.62 -0.18 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -2.088 0.920 -7.637) 7.971 1.678 ( 5.471 5.576 -4.256) 8.896 1.790 ( -4.232 0.749 -0.091) 4.298 1.928 ( 0.342 0.085 -0.342) 0.491 2.263 ( -1.271 -2.702 1.077) 3.174 2.591 ( -2.085 4.752 2.947) 5.968 2.867 ( 3.372 3.498 -0.981) 4.957 3.107 ( 2.064 1.258 1.797) 3.012 3.649 ( 5.965 -4.714 2.589) 8.032 4.502 ( 4.324 -5.093 -5.654) 8.753 4.793 ( -8.311 -0.798 -0.546) 8.367 5.176 ( -2.425 -1.504 0.370) 2.877 5.347 ( 4.004 1.628 5.459) 6.963 5.785 ( 0.475 1.942 -1.181) 2.322 6.032 ( 0.706 -1.565 0.784) 1.888 9.256 ( -6.737 2.794 -1.367) 7.420 9.849 ( 1.541 -3.534 0.891) 3.957 10.339 ( 6.177 -1.838 0.216) 6.448 11.069 ( -7.757 1.390 -2.848) 8.379 11.260 ( -6.018 0.200 -1.441) 6.191 11.628 ( 0.803 1.516 -1.330) 2.171 ======================= Grid point 157 (98/126) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -0.207 1.009 -15.087) 15.122 1.502 ( 0.917 -8.872 -8.848) 12.564 1.777 ( 0.838 -6.174 -3.646) 7.219 1.919 ( -0.363 4.767 -1.569) 5.032 2.183 ( -2.054 -4.448 -1.678) 5.178 2.507 ( 1.090 -6.410 -10.329) 12.205 2.961 ( -0.339 3.339 6.051) 6.920 3.152 ( 0.063 -1.399 8.246) 8.364 3.576 ( 0.228 -5.904 6.309) 8.644 4.262 ( -0.043 -1.462 -5.513) 5.703 5.010 ( 0.649 9.743 1.131) 9.830 5.198 ( -0.952 1.827 -0.135) 2.065 5.432 ( 0.134 -1.990 7.594) 7.852 5.721 ( -0.032 -3.694 -2.406) 4.409 6.060 ( 0.166 1.685 2.112) 2.707 9.402 ( -0.453 9.936 -4.046) 10.738 9.822 ( 2.059 -1.618 1.441) 2.989 10.180 ( -1.997 -7.178 1.458) 7.592 11.172 ( -0.399 8.067 -5.674) 9.871 11.311 ( 2.041 3.431 -5.956) 7.170 11.575 ( -1.221 -1.929 -0.854) 2.438 ======================= Grid point 158 (99/126) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -1.386 3.570 -17.403) 17.819 1.274 ( 0.728 -3.551 -11.515) 12.072 1.733 ( 5.203 -5.359 -4.360) 8.649 2.002 ( -2.288 1.137 -2.797) 3.788 2.102 ( 3.475 -0.709 -4.595) 5.805 2.434 ( 4.696 -5.652 -9.797) 12.247 3.004 ( -3.412 3.881 9.200) 10.552 3.135 ( 0.609 -0.874 8.027) 8.097 3.511 ( 5.195 -5.354 7.237) 10.394 4.257 ( 0.546 -0.561 -4.175) 4.247 5.124 ( -5.183 4.400 0.149) 6.801 5.205 ( -0.621 1.528 0.747) 1.811 5.417 ( 1.050 -1.032 7.974) 8.109 5.671 ( 2.112 -2.080 -3.120) 4.304 6.083 ( -0.962 0.838 2.782) 3.061 9.511 ( -7.867 8.557 -3.160) 12.046 9.831 ( 1.088 -3.770 1.442) 4.180 10.083 ( 5.758 -3.503 1.721) 6.956 11.263 ( -4.259 5.174 -6.317) 9.209 11.345 ( -2.027 -0.551 -8.856) 9.102 11.549 ( 1.216 0.160 -0.107) 1.231 ======================= Grid point 166 (100/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 0.000 0.000 -20.617) 20.617 0.898 ( 0.000 0.000 -20.617) 20.617 1.202 ( 0.000 0.000 -27.782) 27.782 1.972 ( 0.000 0.000 -2.717) 2.717 1.972 ( 0.000 0.000 -2.717) 2.717 2.269 ( -0.000 -0.000 1.589) 1.589 3.287 ( -0.000 -0.000 8.121) 8.121 3.287 ( -0.000 -0.000 8.121) 8.121 3.532 ( -0.000 -0.000 9.048) 9.048 4.182 ( 0.000 0.000 -5.451) 5.451 5.231 ( -0.000 -0.000 0.088) 0.088 5.231 ( -0.000 -0.000 0.088) 0.088 5.426 ( 0.000 0.000 -3.556) 3.556 5.690 ( -0.000 -0.000 9.968) 9.968 6.156 ( -0.000 -0.000 1.127) 1.127 9.815 ( -0.000 -0.000 1.882) 1.882 9.815 ( -0.000 -0.000 1.882) 1.882 9.894 ( 0.000 0.000 -0.474) 0.474 11.167 ( 0.000 0.000 -9.909) 9.909 11.167 ( 0.000 0.000 -9.909) 9.909 11.556 ( -0.000 -0.000 0.996) 0.996 ======================= Grid point 170 (101/126) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 3.376 1.077 -2.270) 4.209 1.502 ( -2.133 -1.795 -0.087) 2.789 1.587 ( -2.928 -0.341 -1.096) 3.145 1.899 ( -0.921 -0.330 -5.136) 5.229 2.074 ( 1.367 0.883 5.450) 5.687 2.447 ( 1.868 0.459 -6.660) 6.932 2.602 ( -4.112 -3.006 -1.805) 5.404 2.833 ( -3.000 -3.366 10.721) 11.631 4.021 ( 1.146 1.015 -1.823) 2.380 4.836 ( 5.447 8.760 -6.149) 12.009 4.985 ( 2.440 -2.198 1.903) 3.795 5.129 ( 1.998 1.213 2.814) 3.658 5.311 ( -7.371 -4.826 1.926) 9.019 5.729 ( 0.470 0.461 0.305) 0.726 6.077 ( 0.084 -0.267 -0.773) 0.822 9.077 ( -0.003 -0.023 -0.193) 0.195 10.322 ( 2.461 5.908 -2.716) 6.952 10.441 ( 3.700 -0.369 3.557) 5.145 10.608 ( -4.958 -4.983 -0.595) 7.055 11.156 ( -1.317 -0.475 0.158) 1.408 11.698 ( 2.064 1.928 -0.058) 2.825 ======================= Grid point 184 (102/126) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -2.622 2.637 -0.000) 3.718 1.516 ( 4.146 10.630 -0.000) 11.410 1.699 ( -3.307 4.627 -0.000) 5.688 1.855 ( 2.293 1.873 0.000) 2.961 2.261 ( 0.999 4.277 -0.000) 4.392 2.489 ( 0.532 5.478 -0.000) 5.504 2.968 ( -4.477 -3.673 -0.000) 5.791 3.274 ( 4.754 -2.462 0.000) 5.354 3.769 ( -2.831 -2.889 0.000) 4.045 4.217 ( 0.878 8.491 -0.000) 8.537 4.884 ( -1.439 -6.155 0.000) 6.321 5.053 ( -0.564 -0.893 0.000) 1.056 5.593 ( 4.431 -5.338 0.000) 6.938 5.788 ( -1.387 1.755 -0.000) 2.236 6.023 ( -1.639 -0.831 -0.000) 1.838 9.075 ( -0.193 3.147 -0.000) 3.153 9.888 ( 1.453 -0.857 0.000) 1.687 10.386 ( -0.867 1.662 -0.000) 1.875 10.860 ( -2.605 0.726 -0.000) 2.705 11.141 ( 2.660 2.141 0.000) 3.414 11.662 ( -0.200 0.354 -0.000) 0.406 ======================= Grid point 185 (103/126) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -1.796 1.532 -0.000) 2.361 1.691 ( -2.721 -1.425 -0.000) 3.072 1.789 ( 2.515 7.634 -0.000) 8.038 1.893 ( 0.412 2.049 -0.000) 2.090 2.305 ( -0.257 0.465 -0.000) 0.531 2.560 ( -5.200 4.512 -0.000) 6.884 2.772 ( -6.197 -2.620 -0.000) 6.728 3.215 ( -2.968 -5.175 0.000) 5.965 3.709 ( 3.190 -3.423 0.000) 4.678 4.465 ( 4.393 10.478 -0.000) 11.361 4.801 ( 3.920 -4.836 0.000) 6.225 5.027 ( -0.964 -0.097 -0.000) 0.969 5.545 ( 2.422 -6.465 0.000) 6.904 5.793 ( -1.933 1.182 -0.000) 2.266 5.990 ( -0.230 0.167 -0.000) 0.285 9.144 ( -1.321 4.978 -0.000) 5.150 9.954 ( 6.785 -0.815 0.000) 6.834 10.330 ( -2.199 -3.901 0.000) 4.478 10.891 ( -2.366 6.850 -0.000) 7.247 11.291 ( 5.777 4.251 0.000) 7.173 11.614 ( -4.404 -0.462 -0.000) 4.428 ======================= Grid point 186 (104/126) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -0.647 5.409 -0.000) 5.448 1.518 ( -6.095 -3.789 -0.000) 7.177 1.903 ( -2.650 2.807 -0.000) 3.860 1.933 ( -1.245 2.148 -0.000) 2.483 2.269 ( -2.306 -1.802 -0.000) 2.926 2.549 ( -2.511 7.842 -0.000) 8.234 2.668 ( -3.701 -1.759 -0.000) 4.098 3.069 ( -0.249 -3.626 0.000) 3.635 3.724 ( 5.010 -4.231 0.000) 6.557 4.690 ( 5.344 -0.225 0.000) 5.349 4.832 ( 3.352 -0.031 0.000) 3.352 5.035 ( 0.337 2.942 -0.000) 2.961 5.437 ( -1.105 -5.919 0.000) 6.021 5.759 ( -2.107 0.414 -0.000) 2.147 6.019 ( 1.573 0.593 0.000) 1.681 9.197 ( -3.187 4.744 -0.000) 5.715 10.050 ( 4.602 -5.549 0.000) 7.209 10.239 ( 2.848 -1.151 0.000) 3.072 10.991 ( -3.470 8.299 -0.000) 8.996 11.439 ( -4.816 2.057 -0.000) 5.237 11.524 ( 2.346 0.005 0.000) 2.346 ======================= Grid point 188 (105/126) ======================= q-point: ( 0.22 0.78 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -4.334 0.706 -0.000) 4.391 1.567 ( 6.201 9.101 -0.000) 11.013 1.808 ( -6.334 -1.573 -0.000) 6.526 1.913 ( -3.908 1.327 -0.000) 4.127 2.266 ( -0.482 3.308 -0.000) 3.343 2.489 ( -4.893 -2.358 -0.000) 5.431 2.775 ( 3.572 8.634 -0.000) 9.344 3.068 ( 1.849 0.118 0.000) 1.853 3.728 ( 5.071 -5.098 0.000) 7.191 4.664 ( -1.626 -5.067 0.000) 5.321 4.845 ( 1.862 -3.473 0.000) 3.941 5.161 ( 2.036 3.780 -0.000) 4.293 5.301 ( -0.763 -3.612 0.000) 3.692 5.756 ( -0.405 1.834 -0.000) 1.878 6.049 ( 1.342 -0.702 0.000) 1.515 9.202 ( -4.662 3.515 -0.000) 5.838 9.944 ( 0.858 -6.765 0.000) 6.819 10.362 ( 6.867 -0.428 0.000) 6.880 11.040 ( -5.570 4.866 -0.000) 7.396 11.281 ( -7.714 -0.831 -0.000) 7.759 11.607 ( 1.579 1.203 0.000) 1.985 ======================= Grid point 190 (106/126) ======================= q-point: ( 0.22 -0.22 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 0.421 0.439 -0.000) 0.608 1.626 ( -6.663 -0.304 -0.000) 6.670 1.828 ( -1.635 1.762 -0.000) 2.404 1.892 ( -1.502 2.609 -0.000) 3.011 2.226 ( -0.740 -0.305 -0.000) 0.801 2.499 ( -2.538 6.780 -0.000) 7.240 2.964 ( 3.019 1.297 0.000) 3.286 3.121 ( 1.007 4.547 -0.000) 4.657 3.744 ( 5.573 -3.695 0.000) 6.687 4.449 ( -10.767 -3.342 -0.000) 11.274 4.827 ( 5.893 -5.174 0.000) 7.842 5.110 ( -2.487 -2.916 0.000) 3.832 5.402 ( 5.842 3.726 0.000) 6.929 5.796 ( 0.134 1.619 -0.000) 1.624 6.044 ( 0.686 -1.654 0.000) 1.790 9.151 ( -5.080 1.195 -0.000) 5.219 9.874 ( 1.770 -2.943 0.000) 3.435 10.423 ( 2.107 -2.300 0.000) 3.119 10.962 ( -5.546 -0.599 -0.000) 5.578 11.164 ( -3.931 0.609 -0.000) 3.978 11.646 ( -0.347 2.005 -0.000) 2.035 ======================= Grid point 195 (107/126) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -0.086 1.696 -7.473) 7.664 1.699 ( -1.614 -1.666 -1.201) 2.612 1.825 ( 0.978 2.196 -0.802) 2.535 1.968 ( 2.955 -0.827 -2.733) 4.109 2.213 ( -1.177 -1.312 1.149) 2.104 2.669 ( 2.213 1.568 -0.771) 2.820 2.862 ( -3.712 -1.520 2.713) 4.842 3.128 ( 0.700 -5.408 1.085) 5.560 3.599 ( 0.037 -5.960 2.947) 6.649 4.450 ( 0.049 -4.346 -5.911) 7.337 4.787 ( 0.093 10.568 0.043) 10.568 5.129 ( -2.706 2.670 2.306) 4.446 5.396 ( 2.864 -5.001 3.325) 6.653 5.808 ( 0.153 -0.757 -1.502) 1.689 6.008 ( -0.638 -0.137 1.312) 1.465 9.282 ( -0.371 7.783 -1.485) 7.932 9.836 ( 2.384 -1.786 0.622) 3.043 10.294 ( -2.630 -5.972 0.532) 6.547 11.071 ( -1.092 9.042 -2.244) 9.380 11.287 ( 2.758 5.745 -1.949) 6.664 11.637 ( -0.948 -1.093 -1.705) 2.236 ======================= Grid point 196 (108/126) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 0.238 4.454 -9.798) 10.765 1.526 ( -5.913 -5.118 -3.707) 8.654 1.861 ( 2.653 -2.859 -1.855) 4.319 2.032 ( -1.690 1.785 -2.138) 3.258 2.185 ( 2.827 0.197 -3.954) 4.865 2.656 ( -2.097 -1.405 -3.568) 4.371 2.792 ( -3.339 1.338 5.988) 6.986 3.039 ( 1.422 -3.103 5.823) 6.750 3.531 ( 5.334 -7.038 3.511) 9.503 4.399 ( 4.193 -5.263 -5.272) 8.548 4.986 ( -2.118 9.123 0.390) 9.373 5.128 ( -1.523 2.297 2.949) 4.036 5.356 ( 1.448 -3.856 3.100) 5.155 5.772 ( -0.873 -0.965 -3.143) 3.402 6.016 ( 0.837 0.002 2.851) 2.972 9.389 ( -4.805 7.988 -1.402) 9.427 9.882 ( 4.475 -3.279 0.740) 5.597 10.146 ( 1.216 -4.894 0.534) 5.071 11.205 ( -3.799 8.631 -2.659) 9.797 11.452 ( 1.704 3.949 -4.521) 6.240 11.562 ( -2.895 -0.981 -0.969) 3.206 ======================= Grid point 197 (109/126) ======================= q-point: (-0.57 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -4.832 -0.271 -9.827) 10.954 1.540 ( 7.208 6.640 -5.503) 11.239 1.838 ( 1.302 -2.819 -2.010) 3.699 1.956 ( -4.364 -0.109 -1.072) 4.495 2.262 ( 1.444 -1.522 -1.799) 2.764 2.611 ( -0.189 1.685 -1.285) 2.127 2.826 ( 0.579 4.186 4.080) 5.874 3.052 ( 3.431 -1.656 3.558) 5.213 3.524 ( 6.898 -5.518 4.005) 9.699 4.397 ( 5.184 -4.209 -5.044) 8.369 4.973 ( -8.901 2.134 0.366) 9.161 5.199 ( 0.399 2.280 -0.032) 2.315 5.298 ( 0.809 -2.154 6.104) 6.524 5.771 ( 0.868 0.894 -2.901) 3.157 6.020 ( 0.462 -0.935 2.452) 2.665 9.400 ( -7.844 5.154 -1.465) 9.499 9.825 ( 0.950 -4.351 0.864) 4.536 10.200 ( 7.691 -1.760 0.504) 7.906 11.222 ( -7.686 3.854 -2.886) 9.070 11.386 ( -6.399 -0.360 -3.798) 7.450 11.602 ( 1.784 1.577 -1.483) 2.805 ======================= Grid point 204 (110/126) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -0.478 4.606 -16.724) 17.353 1.321 ( 0.771 -8.785 -11.746) 14.688 1.662 ( -0.087 -5.189 -8.015) 9.549 2.007 ( 0.562 3.856 -3.755) 5.412 2.094 ( -1.107 -4.089 -4.552) 6.218 2.376 ( 0.374 -6.045 -10.193) 11.856 3.047 ( -0.246 5.024 8.973) 10.286 3.126 ( 0.179 -1.219 9.874) 9.951 3.452 ( 0.055 -6.368 7.600) 9.915 4.254 ( 0.009 0.207 -3.329) 3.335 5.166 ( 0.245 6.047 0.477) 6.071 5.222 ( -0.252 0.729 -0.051) 0.773 5.405 ( -0.036 -0.912 8.455) 8.504 5.649 ( -0.011 -3.270 -3.459) 4.760 6.093 ( 0.037 1.537 3.172) 3.525 9.612 ( -0.585 11.332 -2.226) 11.564 9.794 ( 1.388 -1.199 1.605) 2.437 10.033 ( -0.881 -7.978 1.667) 8.198 11.306 ( -0.562 5.275 -8.289) 9.841 11.355 ( 1.135 0.964 -8.647) 8.774 11.544 ( -0.488 -1.009 0.042) 1.122 ======================= Grid point 231 (111/126) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -0.863 0.585 -0.000) 1.042 1.665 ( 3.745 5.559 -0.000) 6.703 1.800 ( -3.034 2.924 -0.000) 4.214 1.901 ( -0.765 4.175 -0.000) 4.245 2.273 ( 3.351 -2.441 0.000) 4.146 2.591 ( 2.020 4.716 -0.000) 5.130 2.902 ( -6.160 -3.372 -0.000) 7.022 3.217 ( 3.277 -3.741 0.000) 4.973 3.689 ( -1.374 -5.254 0.000) 5.431 4.418 ( 0.382 10.961 -0.000) 10.967 4.767 ( -0.696 -5.147 0.000) 5.194 5.058 ( -2.224 1.293 -0.000) 2.573 5.479 ( 4.023 -6.162 0.000) 7.359 5.813 ( 0.002 0.905 -0.000) 0.905 6.010 ( -1.646 -0.639 -0.000) 1.766 9.161 ( -0.219 5.777 -0.000) 5.781 9.864 ( 2.150 -1.556 0.000) 2.654 10.376 ( -2.451 -2.754 0.000) 3.687 10.933 ( -1.973 6.526 -0.000) 6.818 11.201 ( 3.311 4.200 -0.000) 5.349 11.665 ( -0.616 -0.130 -0.000) 0.629 ======================= Grid point 232 (112/126) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -1.025 4.163 -0.000) 4.287 1.638 ( -5.739 -3.771 -0.000) 6.867 1.890 ( 3.553 3.042 0.000) 4.677 1.963 ( -2.168 4.212 -0.000) 4.737 2.265 ( 2.417 -3.255 0.000) 4.054 2.652 ( -6.689 4.579 -0.000) 8.106 2.727 ( -2.240 -2.056 -0.000) 3.040 3.096 ( -2.304 -6.812 0.000) 7.192 3.625 ( 4.721 -5.352 0.000) 7.137 4.571 ( 5.484 -3.007 0.000) 6.255 4.797 ( 0.869 7.553 -0.000) 7.603 5.048 ( -1.676 1.973 -0.000) 2.589 5.425 ( 2.102 -5.703 0.000) 6.078 5.805 ( -2.133 0.243 -0.000) 2.147 5.993 ( 0.924 -0.117 0.000) 0.932 9.259 ( -2.959 6.767 -0.000) 7.386 9.927 ( 6.737 -2.023 0.000) 7.034 10.240 ( -1.919 -5.159 0.000) 5.504 11.052 ( -2.711 9.209 -0.000) 9.600 11.387 ( 4.987 5.549 -0.000) 7.461 11.599 ( -4.864 -1.123 -0.000) 4.992 ======================= Grid point 234 (113/126) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -4.499 2.721 -0.000) 5.258 1.473 ( 1.901 2.935 -0.000) 3.497 1.928 ( -4.933 0.610 -0.000) 4.970 1.947 ( -0.382 -1.713 0.000) 1.755 2.271 ( 0.322 1.752 -0.000) 1.781 2.592 ( -5.537 -2.426 -0.000) 6.045 2.715 ( 1.581 6.191 -0.000) 6.390 3.020 ( 2.925 -1.184 0.000) 3.155 3.620 ( 6.076 -6.510 0.000) 8.905 4.580 ( 7.103 -7.648 0.000) 10.437 4.904 ( -5.029 4.448 -0.000) 6.714 5.110 ( 2.377 4.462 -0.000) 5.056 5.330 ( -1.142 -5.135 0.000) 5.260 5.775 ( -1.569 1.259 -0.000) 2.011 6.017 ( 1.878 -0.870 0.000) 2.070 9.300 ( -5.363 5.841 -0.000) 7.929 9.927 ( 1.205 -6.512 0.000) 6.622 10.223 ( 6.643 -0.935 0.000) 6.709 11.143 ( -5.006 6.937 -0.000) 8.555 11.441 ( -8.070 -1.106 -0.000) 8.146 11.562 ( 3.003 3.219 -0.000) 4.402 ======================= Grid point 236 (114/126) ======================= q-point: ( 0.28 0.72 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -3.928 0.658 -0.000) 3.983 1.696 ( 2.190 2.681 -0.000) 3.462 1.836 ( -3.002 3.547 -0.000) 4.647 1.913 ( -0.485 0.844 -0.000) 0.973 2.249 ( -1.403 -3.809 0.000) 4.060 2.543 ( -2.308 6.575 -0.000) 6.968 2.888 ( 4.590 1.961 0.000) 4.991 3.089 ( 2.524 2.162 0.000) 3.323 3.624 ( 6.787 -4.973 0.000) 8.414 4.558 ( 2.412 -4.828 0.000) 5.397 4.804 ( -6.182 -1.184 -0.000) 6.294 5.167 ( -3.124 -3.103 -0.000) 4.403 5.294 ( 4.952 3.014 0.000) 5.797 5.797 ( -0.234 2.108 -0.000) 2.121 6.024 ( 1.453 -1.721 0.000) 2.253 9.268 ( -6.956 2.918 -0.000) 7.543 9.841 ( 1.555 -3.411 0.000) 3.749 10.337 ( 6.322 -2.034 0.000) 6.641 11.097 ( -7.822 1.134 -0.000) 7.904 11.274 ( -7.171 0.388 -0.000) 7.181 11.642 ( 0.697 1.855 -0.000) 1.981 ======================= Grid point 243 (115/126) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -0.442 3.494 -10.188) 10.780 1.607 ( -1.047 -6.664 -2.807) 7.307 1.811 ( 1.209 -4.375 -0.626) 4.582 2.001 ( 3.935 5.194 -6.104) 8.929 2.199 ( -3.704 -0.610 -0.335) 3.769 2.659 ( 1.995 -2.308 -4.359) 5.320 2.857 ( -2.004 0.796 5.004) 5.449 3.021 ( -0.230 -5.090 4.047) 6.507 3.469 ( 0.375 -7.414 4.728) 8.801 4.356 ( 0.092 -4.346 -4.220) 6.059 4.997 ( 0.506 10.010 0.382) 10.030 5.181 ( -3.101 2.401 2.079) 4.439 5.314 ( 2.563 -3.395 4.035) 5.864 5.781 ( 0.003 -1.835 -3.587) 4.029 6.009 ( -0.113 0.234 3.121) 3.131 9.451 ( -0.638 9.404 -1.477) 9.540 9.800 ( 2.323 -1.822 0.853) 3.073 10.161 ( -1.983 -7.454 0.620) 7.738 11.254 ( -0.778 9.362 -2.859) 9.820 11.402 ( 2.252 5.656 -3.594) 7.070 11.609 ( -1.133 -1.822 -2.219) 3.087 ======================= Grid point 244 (116/126) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 1.703 1.201 -6.188) 6.529 1.454 ( -1.395 -0.928 -8.221) 8.390 1.775 ( 3.775 -4.329 -1.105) 5.849 2.064 ( -5.842 1.895 -3.964) 7.310 2.211 ( 3.491 0.977 -5.935) 6.955 2.608 ( 0.512 -2.470 -7.100) 7.535 2.842 ( -2.100 3.550 6.982) 8.109 2.987 ( 2.935 -2.641 7.014) 8.049 3.393 ( 6.067 -6.435 4.996) 10.158 4.320 ( 2.642 -2.716 -2.468) 4.522 5.119 ( -5.867 3.759 0.580) 6.992 5.180 ( 0.839 3.579 1.982) 4.176 5.292 ( 0.636 -2.899 4.185) 5.131 5.754 ( 0.812 -0.790 -4.970) 5.098 6.016 ( 0.021 0.000 4.149) 4.149 9.545 ( -6.763 7.638 -0.864) 10.238 9.809 ( 1.125 -3.895 0.846) 4.142 10.063 ( 5.691 -3.617 0.566) 6.767 11.352 ( -5.384 6.168 -2.933) 8.697 11.487 ( -3.354 -0.194 -5.830) 6.728 11.565 ( 1.526 1.033 -1.401) 2.315 ======================= Grid point 252 (117/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 0.000 0.000 -13.795) 13.795 1.223 ( 0.000 0.000 -13.795) 13.795 1.603 ( 0.000 0.000 -13.339) 13.339 2.050 ( 0.000 0.000 -5.775) 5.775 2.050 ( 0.000 0.000 -5.775) 5.775 2.311 ( 0.000 0.000 -7.887) 7.887 3.112 ( -0.000 -0.000 10.267) 10.267 3.112 ( -0.000 -0.000 10.267) 10.267 3.373 ( -0.000 -0.000 7.880) 7.880 4.258 ( 0.000 0.000 -2.492) 2.492 5.229 ( -0.000 -0.000 0.148) 0.148 5.229 ( -0.000 -0.000 0.148) 0.148 5.395 ( -0.000 -0.000 8.476) 8.476 5.614 ( 0.000 0.000 -3.810) 3.810 6.110 ( -0.000 -0.000 3.743) 3.743 9.781 ( -0.000 -0.000 1.628) 1.628 9.781 ( -0.000 -0.000 1.628) 1.628 9.903 ( 0.000 0.000 -0.406) 0.406 11.359 ( 0.000 0.000 -10.081) 10.081 11.359 ( 0.000 0.000 -10.081) 10.081 11.536 ( -0.000 -0.000 1.083) 1.083 ======================= Grid point 279 (118/126) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -0.429 3.859 -0.000) 3.883 1.716 ( -1.199 -1.472 0.000) 1.899 1.833 ( 0.398 1.913 -0.000) 1.954 1.983 ( 1.645 3.417 -0.000) 3.792 2.211 ( 1.374 -2.619 0.000) 2.958 2.661 ( 4.458 2.371 0.000) 5.049 2.837 ( -6.486 -3.090 -0.000) 7.185 3.125 ( 0.289 -5.743 0.000) 5.750 3.570 ( 0.138 -7.035 0.000) 7.036 4.510 ( 0.359 -3.480 0.000) 3.498 4.791 ( -0.238 9.201 -0.000) 9.204 5.098 ( -3.342 2.644 -0.000) 4.262 5.366 ( 3.744 -5.265 0.000) 6.460 5.824 ( 0.383 0.285 0.000) 0.477 5.993 ( -1.033 -1.116 0.000) 1.521 9.296 ( -0.392 7.998 -0.000) 8.008 9.830 ( 2.532 -1.943 0.000) 3.191 10.288 ( -2.771 -5.994 0.000) 6.603 11.093 ( -1.366 9.422 -0.000) 9.520 11.306 ( 3.056 6.504 -0.000) 7.186 11.656 ( -0.939 -0.836 -0.000) 1.257 ======================= Grid point 281 (119/126) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 0.125 3.852 -0.000) 3.854 1.563 ( -4.758 -3.327 -0.000) 5.806 1.887 ( 4.447 -3.704 0.000) 5.787 2.041 ( -5.051 3.768 -0.000) 6.301 2.236 ( 3.382 1.106 0.000) 3.558 2.679 ( -3.216 -1.498 -0.000) 3.548 2.743 ( -3.334 3.194 -0.000) 4.617 2.973 ( 1.016 -5.227 0.000) 5.325 3.499 ( 6.007 -7.663 0.000) 9.737 4.454 ( 5.127 -6.785 0.000) 8.504 4.983 ( -2.352 9.412 -0.000) 9.702 5.092 ( -1.125 2.324 -0.000) 2.582 5.329 ( 1.294 -4.225 0.000) 4.419 5.809 ( -1.654 0.298 -0.000) 1.681 5.982 ( 1.505 -0.981 0.000) 1.797 9.402 ( -4.808 7.830 -0.000) 9.188 9.874 ( 4.482 -3.416 0.000) 5.635 10.141 ( 1.297 -4.826 0.000) 4.997 11.230 ( -3.831 8.826 -0.000) 9.621 11.496 ( 3.497 5.355 -0.000) 6.396 11.573 ( -5.145 -1.440 -0.000) 5.342 ======================= Grid point 283 (120/126) ======================= q-point: ( 0.33 0.67 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -3.819 0.023 -0.000) 3.819 1.590 ( 5.968 4.848 0.000) 7.689 1.871 ( 3.090 -4.893 0.000) 5.787 1.970 ( -7.329 4.247 -0.000) 8.470 2.274 ( -1.112 -2.540 0.000) 2.772 2.595 ( -3.107 3.438 -0.000) 4.634 2.806 ( 3.275 2.485 0.000) 4.111 3.017 ( 4.870 0.364 0.000) 4.883 3.485 ( 7.514 -6.554 0.000) 9.971 4.450 ( 6.443 -5.095 0.000) 8.214 4.968 ( -8.484 2.143 -0.000) 8.750 5.197 ( 1.831 3.916 -0.000) 4.323 5.239 ( -0.913 -3.839 0.000) 3.946 5.805 ( -0.596 1.599 -0.000) 1.707 5.991 ( 1.783 -1.555 0.000) 2.366 9.412 ( -7.670 5.176 -0.000) 9.253 9.817 ( 0.922 -4.340 0.000) 4.436 10.196 ( 7.782 -1.886 0.000) 8.008 11.249 ( -7.587 3.810 -0.000) 8.490 11.422 ( -7.536 -0.468 -0.000) 7.551 11.619 ( 1.656 2.229 -0.000) 2.777 ======================= Grid point 292 (121/126) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -0.663 1.229 -8.202) 8.320 1.473 ( 0.534 -6.241 -4.710) 7.837 1.732 ( 0.108 -2.626 -0.899) 2.778 2.115 ( 2.702 5.641 -7.156) 9.504 2.186 ( -2.918 -0.573 -5.057) 5.866 2.592 ( 0.679 -4.120 -10.099) 10.928 2.889 ( -0.815 2.404 7.297) 7.726 2.947 ( 0.238 -2.458 8.043) 8.414 3.324 ( 0.142 -6.955 5.776) 9.042 4.295 ( 0.023 -2.011 -1.152) 2.317 5.153 ( 0.814 5.929 1.210) 6.106 5.216 ( -2.503 1.137 1.115) 2.967 5.264 ( 1.674 -1.845 4.609) 5.239 5.745 ( -0.009 -1.607 -5.877) 6.093 6.016 ( -0.000 0.454 4.802) 4.824 9.634 ( -0.759 9.105 -0.463) 9.148 9.770 ( 1.471 -1.223 0.910) 2.119 10.014 ( -0.762 -7.472 0.527) 7.529 11.416 ( -0.539 7.032 -3.006) 7.667 11.489 ( 1.438 3.055 -5.309) 6.291 11.570 ( -0.843 -2.169 -2.664) 3.537 ======================= Grid point 328 (122/126) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -0.499 3.449 -0.000) 3.485 1.631 ( -1.288 -6.182 0.000) 6.315 1.817 ( 0.958 -4.078 0.000) 4.190 2.072 ( 4.148 6.478 -0.000) 7.692 2.203 ( -2.785 1.532 -0.000) 3.179 2.680 ( 3.617 -0.182 0.000) 3.621 2.801 ( -2.527 -0.380 -0.000) 2.555 3.001 ( -2.492 -6.748 0.000) 7.194 3.420 ( 0.890 -8.338 0.000) 8.385 4.400 ( 0.184 -6.071 0.000) 6.073 4.993 ( 0.610 9.674 -0.000) 9.693 5.151 ( -4.075 2.589 -0.000) 4.828 5.282 ( 3.418 -3.327 0.000) 4.770 5.826 ( 0.216 -0.062 0.000) 0.225 5.969 ( -0.363 -1.289 0.000) 1.339 9.464 ( -0.672 9.123 -0.000) 9.148 9.792 ( 2.357 -1.887 0.000) 3.019 10.155 ( -1.976 -7.468 0.000) 7.725 11.279 ( -0.806 9.394 -0.000) 9.428 11.437 ( 2.206 6.536 -0.000) 6.898 11.633 ( -1.063 -1.435 0.000) 1.786 ======================= Grid point 330 (123/126) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 1.065 0.231 0.000) 1.089 1.530 ( 0.431 -0.860 0.000) 0.962 1.786 ( 4.541 -5.023 0.000) 6.771 2.117 ( -7.222 4.361 -0.000) 8.436 2.275 ( 1.549 1.078 0.000) 1.888 2.659 ( -2.906 0.019 -0.000) 2.906 2.788 ( -1.828 1.304 -0.000) 2.245 2.912 ( 5.423 -1.247 0.000) 5.565 3.343 ( 6.670 -7.577 0.000) 10.095 4.344 ( 4.029 -4.149 0.000) 5.783 5.106 ( -5.600 2.343 -0.000) 6.071 5.157 ( 1.495 5.157 -0.000) 5.369 5.259 ( -0.189 -3.148 0.000) 3.154 5.818 ( -0.623 0.503 -0.000) 0.801 5.960 ( 1.233 -1.061 0.000) 1.627 9.552 ( -6.425 7.316 -0.000) 9.737 9.801 ( 1.164 -3.878 0.000) 4.049 10.058 ( 5.641 -3.650 0.000) 6.719 11.377 ( -5.301 5.953 -0.000) 7.971 11.545 ( -4.673 -1.089 -0.000) 4.798 11.582 ( 2.025 2.890 -0.000) 3.529 ======================= Grid point 342 (124/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 0.000 0.000 -5.963) 5.963 1.405 ( 0.000 0.000 -5.963) 5.963 1.711 ( 0.000 0.000 -0.829) 0.829 2.180 ( 0.000 0.000 -7.412) 7.412 2.180 ( 0.000 0.000 -7.412) 7.412 2.540 ( 0.000 0.000 -13.410) 13.410 2.924 ( -0.000 -0.000 9.146) 9.146 2.924 ( -0.000 -0.000 9.146) 9.146 3.243 ( -0.000 -0.000 5.843) 5.843 4.276 ( -0.000 -0.000 0.259) 0.259 5.226 ( -0.000 -0.000 0.118) 0.118 5.226 ( -0.000 -0.000 0.118) 0.118 5.233 ( -0.000 -0.000 7.016) 7.016 5.728 ( 0.000 0.000 -6.960) 6.960 6.022 ( -0.000 -0.000 5.492) 5.492 9.757 ( -0.000 -0.000 0.898) 0.898 9.757 ( -0.000 -0.000 0.898) 0.898 9.909 ( 0.000 0.000 -0.220) 0.220 11.518 ( 0.000 0.000 -6.325) 6.325 11.518 ( 0.000 0.000 -6.325) 6.325 11.518 ( -0.000 -0.000 0.714) 0.714 ======================= Grid point 380 (125/126) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -0.859 -0.602 -0.000) 1.049 1.513 ( 0.660 -5.176 0.000) 5.218 1.736 ( 0.102 -2.961 0.000) 2.963 2.202 ( 3.066 5.953 -0.000) 6.696 2.244 ( -3.065 2.094 -0.000) 3.712 2.679 ( 0.938 0.451 0.000) 1.041 2.809 ( 1.563 0.888 0.000) 1.797 2.880 ( -2.840 -5.236 0.000) 5.957 3.261 ( 0.430 -7.341 0.000) 7.354 4.304 ( 0.034 -3.579 0.000) 3.579 5.131 ( 0.925 4.146 -0.000) 4.248 5.197 ( -3.502 2.277 -0.000) 4.177 5.237 ( 2.557 -1.373 0.000) 2.902 5.824 ( 0.036 -0.062 0.000) 0.072 5.948 ( -0.045 -0.764 0.000) 0.766 9.638 ( -0.787 8.452 -0.000) 8.489 9.761 ( 1.456 -1.218 0.000) 1.898 10.010 ( -0.714 -7.289 0.000) 7.324 11.438 ( -0.322 6.550 -0.000) 6.558 11.541 ( 1.232 3.859 -0.000) 4.050 11.603 ( -0.858 -1.636 0.000) 1.848 ======================= Grid point 431 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 0.000 0.000 -0.000) 0.000 1.458 ( 0.000 0.000 -0.000) 0.000 1.710 ( 0.000 0.000 -0.000) 0.000 2.267 ( 0.000 0.000 -0.000) 0.000 2.267 ( 0.000 0.000 -0.000) 0.000 2.688 ( 0.000 0.000 -0.000) 0.000 2.823 ( 0.000 0.000 -0.000) 0.000 2.823 ( 0.000 0.000 -0.000) 0.000 3.179 ( 0.000 0.000 -0.000) 0.000 4.268 ( 0.000 0.000 -0.000) 0.000 5.165 ( 0.000 0.000 -0.000) 0.000 5.225 ( 0.000 0.000 -0.000) 0.000 5.225 ( 0.000 0.000 -0.000) 0.000 5.824 ( 0.000 0.000 -0.000) 0.000 5.941 ( -0.000 -0.000 0.000) 0.000 9.749 ( 0.000 0.000 -0.000) 0.000 9.749 ( 0.000 0.000 -0.000) 0.000 9.911 ( 0.000 0.000 -0.000) 0.000 11.511 ( 0.000 0.000 -0.000) 0.000 11.579 ( 0.000 0.000 -0.000) 0.000 11.579 ( 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 3/17010 10.0 323.612 323.612 275.003 -0.000 -0.000 0.000 3/17010 20.0 94.436 94.436 91.474 -0.000 -0.000 0.000 3/17010 30.0 50.677 50.677 52.092 -0.000 -0.000 0.000 3/17010 40.0 34.417 34.417 36.144 -0.000 -0.000 0.000 3/17010 50.0 25.903 25.903 27.450 -0.000 -0.000 0.000 3/17010 60.0 20.698 20.698 22.021 -0.000 -0.000 0.000 3/17010 70.0 17.215 17.215 18.338 -0.000 -0.000 0.000 3/17010 80.0 14.735 14.735 15.689 -0.000 -0.000 0.000 3/17010 90.0 12.884 12.884 13.698 -0.000 -0.000 0.000 3/17010 100.0 11.453 11.453 12.150 -0.000 -0.000 0.000 3/17010 110.0 10.313 10.313 10.914 -0.000 -0.000 0.000 3/17010 120.0 9.384 9.384 9.906 -0.000 -0.000 0.000 3/17010 130.0 8.613 8.613 9.068 -0.000 -0.000 0.000 3/17010 140.0 7.962 7.962 8.362 -0.000 -0.000 0.000 3/17010 150.0 7.404 7.404 7.759 -0.000 -0.000 0.000 3/17010 160.0 6.922 6.922 7.238 -0.000 -0.000 0.000 3/17010 170.0 6.501 6.501 6.783 -0.000 -0.000 0.000 3/17010 180.0 6.129 6.129 6.384 -0.000 -0.000 0.000 3/17010 190.0 5.798 5.798 6.029 -0.000 -0.000 0.000 3/17010 200.0 5.502 5.502 5.712 -0.000 -0.000 0.000 3/17010 210.0 5.235 5.235 5.428 -0.000 -0.000 0.000 3/17010 220.0 4.994 4.994 5.171 -0.000 -0.000 0.000 3/17010 230.0 4.774 4.774 4.938 -0.000 -0.000 0.000 3/17010 240.0 4.573 4.573 4.725 -0.000 -0.000 0.000 3/17010 250.0 4.389 4.389 4.530 -0.000 -0.000 0.000 3/17010 260.0 4.219 4.219 4.351 -0.000 -0.000 0.000 3/17010 270.0 4.063 4.063 4.186 -0.000 -0.000 0.000 3/17010 280.0 3.917 3.917 4.033 -0.000 -0.000 0.000 3/17010 290.0 3.782 3.782 3.891 -0.000 -0.000 0.000 3/17010 300.0 3.656 3.656 3.759 -0.000 -0.000 0.000 3/17010 310.0 3.538 3.538 3.635 -0.000 -0.000 0.000 3/17010 320.0 3.427 3.427 3.520 -0.000 -0.000 0.000 3/17010 330.0 3.324 3.324 3.412 -0.000 -0.000 0.000 3/17010 340.0 3.226 3.226 3.310 -0.000 -0.000 0.000 3/17010 350.0 3.134 3.134 3.215 -0.000 -0.000 0.000 3/17010 360.0 3.048 3.048 3.124 -0.000 -0.000 0.000 3/17010 370.0 2.966 2.966 3.039 -0.000 -0.000 0.000 3/17010 380.0 2.888 2.888 2.959 -0.000 -0.000 0.000 3/17010 390.0 2.814 2.814 2.882 -0.000 -0.000 0.000 3/17010 400.0 2.744 2.744 2.810 -0.000 -0.000 0.000 3/17010 410.0 2.678 2.678 2.741 -0.000 -0.000 0.000 3/17010 420.0 2.614 2.614 2.675 -0.000 -0.000 0.000 3/17010 430.0 2.554 2.554 2.613 -0.000 -0.000 0.000 3/17010 440.0 2.496 2.496 2.553 -0.000 -0.000 0.000 3/17010 450.0 2.441 2.441 2.496 -0.000 -0.000 0.000 3/17010 460.0 2.389 2.389 2.442 -0.000 -0.000 0.000 3/17010 470.0 2.338 2.338 2.390 -0.000 -0.000 0.000 3/17010 480.0 2.290 2.290 2.340 -0.000 -0.000 0.000 3/17010 490.0 2.243 2.243 2.292 -0.000 -0.000 0.000 3/17010 500.0 2.199 2.199 2.246 -0.000 -0.000 0.000 3/17010 510.0 2.156 2.156 2.202 -0.000 -0.000 0.000 3/17010 520.0 2.115 2.115 2.160 -0.000 -0.000 0.000 3/17010 530.0 2.075 2.075 2.119 -0.000 -0.000 0.000 3/17010 540.0 2.037 2.037 2.080 -0.000 -0.000 0.000 3/17010 550.0 2.000 2.000 2.042 -0.000 -0.000 0.000 3/17010 560.0 1.965 1.965 2.005 -0.000 -0.000 0.000 3/17010 570.0 1.931 1.931 1.970 -0.000 -0.000 0.000 3/17010 580.0 1.898 1.898 1.936 -0.000 -0.000 0.000 3/17010 590.0 1.866 1.866 1.903 -0.000 -0.000 0.000 3/17010 600.0 1.835 1.835 1.872 -0.000 -0.000 0.000 3/17010 610.0 1.805 1.805 1.841 -0.000 -0.000 0.000 3/17010 620.0 1.776 1.776 1.812 -0.000 -0.000 0.000 3/17010 630.0 1.748 1.748 1.783 -0.000 -0.000 0.000 3/17010 640.0 1.721 1.721 1.755 -0.000 -0.000 0.000 3/17010 650.0 1.695 1.695 1.728 -0.000 -0.000 0.000 3/17010 660.0 1.669 1.669 1.702 -0.000 -0.000 0.000 3/17010 670.0 1.645 1.645 1.677 -0.000 -0.000 0.000 3/17010 680.0 1.621 1.621 1.652 -0.000 -0.000 0.000 3/17010 690.0 1.597 1.597 1.628 -0.000 -0.000 0.000 3/17010 700.0 1.575 1.575 1.605 -0.000 -0.000 0.000 3/17010 710.0 1.553 1.553 1.582 -0.000 -0.000 0.000 3/17010 720.0 1.531 1.531 1.561 -0.000 -0.000 0.000 3/17010 730.0 1.510 1.510 1.539 -0.000 -0.000 0.000 3/17010 740.0 1.490 1.490 1.518 -0.000 -0.000 0.000 3/17010 750.0 1.470 1.470 1.498 -0.000 -0.000 0.000 3/17010 760.0 1.451 1.451 1.479 -0.000 -0.000 0.000 3/17010 770.0 1.432 1.432 1.460 -0.000 -0.000 0.000 3/17010 780.0 1.414 1.414 1.441 -0.000 -0.000 0.000 3/17010 790.0 1.396 1.396 1.423 -0.000 -0.000 0.000 3/17010 800.0 1.379 1.379 1.405 -0.000 -0.000 0.000 3/17010 810.0 1.362 1.362 1.388 -0.000 -0.000 0.000 3/17010 820.0 1.346 1.346 1.371 -0.000 -0.000 0.000 3/17010 830.0 1.330 1.330 1.354 -0.000 -0.000 0.000 3/17010 840.0 1.314 1.314 1.338 -0.000 -0.000 0.000 3/17010 850.0 1.299 1.299 1.323 -0.000 -0.000 0.000 3/17010 860.0 1.284 1.284 1.307 -0.000 -0.000 0.000 3/17010 870.0 1.269 1.269 1.292 -0.000 -0.000 0.000 3/17010 880.0 1.255 1.255 1.278 -0.000 -0.000 0.000 3/17010 890.0 1.241 1.241 1.263 -0.000 -0.000 0.000 3/17010 900.0 1.227 1.227 1.249 -0.000 -0.000 0.000 3/17010 910.0 1.214 1.214 1.236 -0.000 -0.000 0.000 3/17010 920.0 1.200 1.200 1.222 -0.000 -0.000 0.000 3/17010 930.0 1.188 1.188 1.209 -0.000 -0.000 0.000 3/17010 940.0 1.175 1.175 1.196 -0.000 -0.000 0.000 3/17010 950.0 1.163 1.163 1.184 -0.000 -0.000 0.000 3/17010 960.0 1.151 1.151 1.172 -0.000 -0.000 0.000 3/17010 970.0 1.139 1.139 1.160 -0.000 -0.000 0.000 3/17010 980.0 1.127 1.127 1.148 -0.000 -0.000 0.000 3/17010 990.0 1.116 1.116 1.136 -0.000 -0.000 0.000 3/17010 1000.0 1.105 1.105 1.125 -0.000 -0.000 0.000 3/17010 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:26:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|