----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:25:49]------------------------- 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: I4mm (107) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.621795250000000 2.621795250000000 3.810780080000000 b 2.621795250000000 -2.621795250000000 3.810780080000000 c 2.621795250000000 2.621795250000000 -3.810780080000000 Atomic positions (fractional): *1 H 0.76825761137243 0.21990754970727 0.00000000000000 1.008 2 H 0.21990754970727 0.21990754970727 0.45164993833484 1.008 3 H 0.76825761137243 0.76825761137243 0.54835006166516 1.008 4 H 0.21990754970727 0.76825761137243 0.00000000000000 1.008 *5 H 0.24237939931056 0.24237939931056 0.00000000000000 1.008 *6 Rh 0.00770078573525 0.00770078573525 0.00000000000000 102.906 *7 Sr 0.74829473139740 0.24829473139740 0.50000000000000 87.620 8 Sr 0.24829473139740 0.74829473139740 0.50000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.243590500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.243590500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.621560160000000 Atomic positions (fractional): *1 H 0.72582496916742 0.27417503083258 0.49408258053985 1.008 > 1 2 H 0.72582496916742 0.72582496916742 0.49408258053985 1.008 > 2 3 H 0.27417503083258 0.27417503083258 0.49408258053985 1.008 > 3 4 H 0.27417503083258 0.72582496916742 0.49408258053985 1.008 > 4 *5 H 0.00000000000000 0.00000000000000 0.24237939931056 1.008 > 5 6 H 0.22582496916742 0.77417503083258 0.99408258053985 1.008 > 1 7 H 0.22582496916742 0.22582496916742 0.99408258053985 1.008 > 2 8 H 0.77417503083258 0.77417503083258 0.99408258053985 1.008 > 3 9 H 0.77417503083258 0.22582496916742 0.99408258053985 1.008 > 4 10 H 0.50000000000000 0.50000000000000 0.74237939931056 1.008 > 5 *11 Rh 0.00000000000000 0.00000000000000 0.00770078573525 102.906 > 6 12 Rh 0.50000000000000 0.50000000000000 0.50770078573525 102.906 > 6 *13 Sr 0.00000000000000 0.50000000000000 0.24829473139740 87.620 > 7 14 Sr 0.50000000000000 0.00000000000000 0.24829473139740 87.620 > 8 15 Sr 0.50000000000000 0.00000000000000 0.74829473139740 87.620 > 7 16 Sr 0.00000000000000 0.50000000000000 0.74829473139740 87.620 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.487181000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.487181000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.243120319999999 Atomic positions (fractional): *1 H 0.36291248458371 0.13708751541629 0.24704129026992 1.008 > 1 2 H 0.86291248458371 0.13708751541629 0.24704129026992 1.008 > 1 3 H 0.36291248458371 0.63708751541629 0.24704129026992 1.008 > 1 4 H 0.86291248458371 0.63708751541629 0.24704129026992 1.008 > 1 5 H 0.36291248458371 0.13708751541629 0.74704129026993 1.008 > 1 6 H 0.86291248458371 0.13708751541629 0.74704129026993 1.008 > 1 7 H 0.36291248458371 0.63708751541629 0.74704129026993 1.008 > 1 8 H 0.86291248458371 0.63708751541629 0.74704129026993 1.008 > 1 9 H 0.36291248458371 0.36291248458371 0.24704129026992 1.008 > 2 10 H 0.86291248458371 0.36291248458371 0.24704129026992 1.008 > 2 11 H 0.36291248458371 0.86291248458371 0.24704129026992 1.008 > 2 12 H 0.86291248458371 0.86291248458371 0.24704129026992 1.008 > 2 13 H 0.36291248458371 0.36291248458371 0.74704129026993 1.008 > 2 14 H 0.86291248458371 0.36291248458371 0.74704129026993 1.008 > 2 15 H 0.36291248458371 0.86291248458371 0.74704129026993 1.008 > 2 16 H 0.86291248458371 0.86291248458371 0.74704129026993 1.008 > 2 17 H 0.13708751541629 0.13708751541629 0.24704129026992 1.008 > 3 18 H 0.63708751541629 0.13708751541629 0.24704129026992 1.008 > 3 19 H 0.13708751541629 0.63708751541629 0.24704129026992 1.008 > 3 20 H 0.63708751541629 0.63708751541629 0.24704129026992 1.008 > 3 21 H 0.13708751541629 0.13708751541629 0.74704129026993 1.008 > 3 22 H 0.63708751541629 0.13708751541629 0.74704129026993 1.008 > 3 23 H 0.13708751541629 0.63708751541629 0.74704129026993 1.008 > 3 24 H 0.63708751541629 0.63708751541629 0.74704129026993 1.008 > 3 25 H 0.13708751541629 0.36291248458371 0.24704129026992 1.008 > 4 26 H 0.63708751541629 0.36291248458371 0.24704129026992 1.008 > 4 27 H 0.13708751541629 0.86291248458371 0.24704129026992 1.008 > 4 28 H 0.63708751541629 0.86291248458371 0.24704129026992 1.008 > 4 29 H 0.13708751541629 0.36291248458371 0.74704129026993 1.008 > 4 30 H 0.63708751541629 0.36291248458371 0.74704129026993 1.008 > 4 31 H 0.13708751541629 0.86291248458371 0.74704129026993 1.008 > 4 32 H 0.63708751541629 0.86291248458371 0.74704129026993 1.008 > 4 *33 H 0.00000000000000 0.00000000000000 0.12118969965528 1.008 > 5 34 H 0.50000000000000 0.00000000000000 0.12118969965528 1.008 > 5 35 H 0.00000000000000 0.50000000000000 0.12118969965528 1.008 > 5 36 H 0.50000000000000 0.50000000000000 0.12118969965528 1.008 > 5 37 H 0.00000000000000 0.00000000000000 0.62118969965528 1.008 > 5 38 H 0.50000000000000 0.00000000000000 0.62118969965528 1.008 > 5 39 H 0.00000000000000 0.50000000000000 0.62118969965528 1.008 > 5 40 H 0.50000000000000 0.50000000000000 0.62118969965528 1.008 > 5 41 H 0.11291248458371 0.38708751541629 0.49704129026992 1.008 > 1 42 H 0.61291248458371 0.38708751541629 0.49704129026992 1.008 > 1 43 H 0.11291248458371 0.88708751541629 0.49704129026992 1.008 > 1 44 H 0.61291248458371 0.88708751541629 0.49704129026992 1.008 > 1 45 H 0.11291248458371 0.38708751541629 0.99704129026993 1.008 > 1 46 H 0.61291248458371 0.38708751541629 0.99704129026993 1.008 > 1 47 H 0.11291248458371 0.88708751541629 0.99704129026993 1.008 > 1 48 H 0.61291248458371 0.88708751541629 0.99704129026993 1.008 > 1 49 H 0.11291248458371 0.11291248458371 0.49704129026992 1.008 > 2 50 H 0.61291248458371 0.11291248458371 0.49704129026992 1.008 > 2 51 H 0.11291248458371 0.61291248458371 0.49704129026992 1.008 > 2 52 H 0.61291248458371 0.61291248458371 0.49704129026992 1.008 > 2 53 H 0.11291248458371 0.11291248458371 0.99704129026993 1.008 > 2 54 H 0.61291248458371 0.11291248458371 0.99704129026993 1.008 > 2 55 H 0.11291248458371 0.61291248458371 0.99704129026993 1.008 > 2 56 H 0.61291248458371 0.61291248458371 0.99704129026993 1.008 > 2 57 H 0.38708751541629 0.38708751541629 0.49704129026992 1.008 > 3 58 H 0.88708751541629 0.38708751541629 0.49704129026992 1.008 > 3 59 H 0.38708751541629 0.88708751541629 0.49704129026992 1.008 > 3 60 H 0.88708751541629 0.88708751541629 0.49704129026992 1.008 > 3 61 H 0.38708751541629 0.38708751541629 0.99704129026993 1.008 > 3 62 H 0.88708751541629 0.38708751541629 0.99704129026993 1.008 > 3 63 H 0.38708751541629 0.88708751541629 0.99704129026993 1.008 > 3 64 H 0.88708751541629 0.88708751541629 0.99704129026993 1.008 > 3 65 H 0.38708751541629 0.11291248458371 0.49704129026992 1.008 > 4 66 H 0.88708751541629 0.11291248458371 0.49704129026992 1.008 > 4 67 H 0.38708751541629 0.61291248458371 0.49704129026992 1.008 > 4 68 H 0.88708751541629 0.61291248458371 0.49704129026992 1.008 > 4 69 H 0.38708751541629 0.11291248458371 0.99704129026993 1.008 > 4 70 H 0.88708751541629 0.11291248458371 0.99704129026993 1.008 > 4 71 H 0.38708751541629 0.61291248458371 0.99704129026993 1.008 > 4 72 H 0.88708751541629 0.61291248458371 0.99704129026993 1.008 > 4 73 H 0.25000000000000 0.25000000000000 0.37118969965528 1.008 > 5 74 H 0.75000000000000 0.25000000000000 0.37118969965528 1.008 > 5 75 H 0.25000000000000 0.75000000000000 0.37118969965528 1.008 > 5 76 H 0.75000000000000 0.75000000000000 0.37118969965528 1.008 > 5 77 H 0.25000000000000 0.25000000000000 0.87118969965528 1.008 > 5 78 H 0.75000000000000 0.25000000000000 0.87118969965528 1.008 > 5 79 H 0.25000000000000 0.75000000000000 0.87118969965528 1.008 > 5 80 H 0.75000000000000 0.75000000000000 0.87118969965528 1.008 > 5 *81 Rh 0.00000000000000 0.00000000000000 0.00385039286762 102.906 > 6 82 Rh 0.50000000000000 0.00000000000000 0.00385039286762 102.906 > 6 83 Rh 0.00000000000000 0.50000000000000 0.00385039286762 102.906 > 6 84 Rh 0.50000000000000 0.50000000000000 0.00385039286762 102.906 > 6 85 Rh 0.00000000000000 0.00000000000000 0.50385039286762 102.906 > 6 86 Rh 0.50000000000000 0.00000000000000 0.50385039286762 102.906 > 6 87 Rh 0.00000000000000 0.50000000000000 0.50385039286762 102.906 > 6 88 Rh 0.50000000000000 0.50000000000000 0.50385039286762 102.906 > 6 89 Rh 0.25000000000000 0.25000000000000 0.25385039286762 102.906 > 6 90 Rh 0.75000000000000 0.25000000000000 0.25385039286762 102.906 > 6 91 Rh 0.25000000000000 0.75000000000000 0.25385039286762 102.906 > 6 92 Rh 0.75000000000000 0.75000000000000 0.25385039286762 102.906 > 6 93 Rh 0.25000000000000 0.25000000000000 0.75385039286762 102.906 > 6 94 Rh 0.75000000000000 0.25000000000000 0.75385039286762 102.906 > 6 95 Rh 0.25000000000000 0.75000000000000 0.75385039286762 102.906 > 6 96 Rh 0.75000000000000 0.75000000000000 0.75385039286762 102.906 > 6 *97 Sr 0.00000000000000 0.25000000000000 0.12414736569870 87.620 > 7 98 Sr 0.50000000000000 0.25000000000000 0.12414736569870 87.620 > 7 99 Sr 0.00000000000000 0.75000000000000 0.12414736569870 87.620 > 7 100 Sr 0.50000000000000 0.75000000000000 0.12414736569870 87.620 > 7 101 Sr 0.00000000000000 0.25000000000000 0.62414736569870 87.620 > 7 102 Sr 0.50000000000000 0.25000000000000 0.62414736569870 87.620 > 7 103 Sr 0.00000000000000 0.75000000000000 0.62414736569870 87.620 > 7 104 Sr 0.50000000000000 0.75000000000000 0.62414736569870 87.620 > 7 105 Sr 0.25000000000000 0.00000000000000 0.12414736569870 87.620 > 8 106 Sr 0.75000000000000 0.00000000000000 0.12414736569870 87.620 > 8 107 Sr 0.25000000000000 0.50000000000000 0.12414736569870 87.620 > 8 108 Sr 0.75000000000000 0.50000000000000 0.12414736569870 87.620 > 8 109 Sr 0.25000000000000 0.00000000000000 0.62414736569870 87.620 > 8 110 Sr 0.75000000000000 0.00000000000000 0.62414736569870 87.620 > 8 111 Sr 0.25000000000000 0.50000000000000 0.62414736569870 87.620 > 8 112 Sr 0.75000000000000 0.50000000000000 0.62414736569870 87.620 > 8 113 Sr 0.25000000000000 0.00000000000000 0.37414736569870 87.620 > 7 114 Sr 0.75000000000000 0.00000000000000 0.37414736569870 87.620 > 7 115 Sr 0.25000000000000 0.50000000000000 0.37414736569870 87.620 > 7 116 Sr 0.75000000000000 0.50000000000000 0.37414736569870 87.620 > 7 117 Sr 0.25000000000000 0.00000000000000 0.87414736569870 87.620 > 7 118 Sr 0.75000000000000 0.00000000000000 0.87414736569870 87.620 > 7 119 Sr 0.25000000000000 0.50000000000000 0.87414736569870 87.620 > 7 120 Sr 0.75000000000000 0.50000000000000 0.87414736569870 87.620 > 7 121 Sr 0.00000000000000 0.25000000000000 0.37414736569870 87.620 > 8 122 Sr 0.50000000000000 0.25000000000000 0.37414736569870 87.620 > 8 123 Sr 0.00000000000000 0.75000000000000 0.37414736569870 87.620 > 8 124 Sr 0.50000000000000 0.75000000000000 0.37414736569870 87.620 > 8 125 Sr 0.00000000000000 0.25000000000000 0.87414736569870 87.620 > 8 126 Sr 0.50000000000000 0.25000000000000 0.87414736569870 87.620 > 8 127 Sr 0.00000000000000 0.75000000000000 0.87414736569870 87.620 > 8 128 Sr 0.50000000000000 0.75000000000000 0.87414736569870 87.620 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.8321214 0.0000000 0.0000000 0.0000000 8.8321214 0.0000000 0.0000000 0.0000000 9.9362346 -------------------------- Born effective charges -------------------------- 1 H -0.4436441 0.4094483 -0.0402218 0.4094483 -0.4436441 0.0402218 -0.2444298 0.2444298 -0.1641749 2 H -0.4436441 -0.4094483 -0.0402218 -0.4094483 -0.4436441 -0.0402218 -0.2444298 -0.2444298 -0.1641749 3 H -0.4436441 -0.4094483 0.0402218 -0.4094483 -0.4436441 0.0402218 0.2444298 0.2444298 -0.1641749 4 H -0.4436441 0.4094483 0.0402218 0.4094483 -0.4436441 -0.0402218 0.2444298 -0.2444298 -0.1641749 5 H -0.6889553 0.0000000 0.0000000 0.0000000 -0.6889553 0.0000000 0.0000000 0.0000000 -0.6091133 6 Rh -1.8355333 0.0000000 0.0000000 0.0000000 -1.8355333 0.0000000 0.0000000 0.0000000 -2.7448144 7 Sr 2.1011318 0.0000000 0.0000000 0.0000000 2.1979333 0.0000000 0.0000000 0.0000000 2.0053136 8 Sr 2.1979333 0.0000000 0.0000000 0.0000000 2.1011318 0.0000000 0.0000000 0.0000000 2.0053136 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5928/5928 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 673 Number of blocks in projector: 673 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (673, 661), data: False |-- (110, 109), data: True |-- (123, 119), data: True |-- (200, 195), data: True |-- (240, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 0.735 Solver_block: 160 / 160 - Time: 0.482 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.285 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5928/5928 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 673 Number of blocks in projector: 673 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (673, 661), data: False |-- (110, 109), data: True |-- (123, 119), data: True |-- (200, 195), data: True |-- (240, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:26:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:01]------------------------- 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: I4mm (107) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.621795250000000 2.621795250000000 3.810780080000000 b 2.621795250000000 -2.621795250000000 3.810780080000000 c 2.621795250000000 2.621795250000000 -3.810780080000000 Atomic positions (fractional): 1 H 0.76825761137243 0.21990754970727 0.00000000000000 1.008 2 H 0.21990754970727 0.21990754970727 0.45164993833484 1.008 3 H 0.76825761137243 0.76825761137243 0.54835006166516 1.008 4 H 0.21990754970727 0.76825761137243 0.00000000000000 1.008 5 H 0.24237939931056 0.24237939931056 0.00000000000000 1.008 6 Rh 0.00770078573525 0.00770078573525 0.00000000000000 102.906 7 Sr 0.74829473139740 0.24829473139740 0.50000000000000 87.620 8 Sr 0.24829473139740 0.74829473139740 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.487181000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.487181000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.243120319999999 Atomic positions (fractional): 1 H 0.36291248458371 0.13708751541629 0.24704129026992 1.008 > 1 2 H 0.86291248458371 0.13708751541629 0.24704129026992 1.008 > 1 3 H 0.36291248458371 0.63708751541629 0.24704129026992 1.008 > 1 4 H 0.86291248458371 0.63708751541629 0.24704129026992 1.008 > 1 5 H 0.36291248458371 0.13708751541629 0.74704129026993 1.008 > 1 6 H 0.86291248458371 0.13708751541629 0.74704129026993 1.008 > 1 7 H 0.36291248458371 0.63708751541629 0.74704129026993 1.008 > 1 8 H 0.86291248458371 0.63708751541629 0.74704129026993 1.008 > 1 9 H 0.36291248458371 0.36291248458371 0.24704129026992 1.008 > 9 10 H 0.86291248458371 0.36291248458371 0.24704129026992 1.008 > 9 11 H 0.36291248458371 0.86291248458371 0.24704129026992 1.008 > 9 12 H 0.86291248458371 0.86291248458371 0.24704129026992 1.008 > 9 13 H 0.36291248458371 0.36291248458371 0.74704129026993 1.008 > 9 14 H 0.86291248458371 0.36291248458371 0.74704129026993 1.008 > 9 15 H 0.36291248458371 0.86291248458371 0.74704129026993 1.008 > 9 16 H 0.86291248458371 0.86291248458371 0.74704129026993 1.008 > 9 17 H 0.13708751541629 0.13708751541629 0.24704129026992 1.008 > 17 18 H 0.63708751541629 0.13708751541629 0.24704129026992 1.008 > 17 19 H 0.13708751541629 0.63708751541629 0.24704129026992 1.008 > 17 20 H 0.63708751541629 0.63708751541629 0.24704129026992 1.008 > 17 21 H 0.13708751541629 0.13708751541629 0.74704129026993 1.008 > 17 22 H 0.63708751541629 0.13708751541629 0.74704129026993 1.008 > 17 23 H 0.13708751541629 0.63708751541629 0.74704129026993 1.008 > 17 24 H 0.63708751541629 0.63708751541629 0.74704129026993 1.008 > 17 25 H 0.13708751541629 0.36291248458371 0.24704129026992 1.008 > 25 26 H 0.63708751541629 0.36291248458371 0.24704129026992 1.008 > 25 27 H 0.13708751541629 0.86291248458371 0.24704129026992 1.008 > 25 28 H 0.63708751541629 0.86291248458371 0.24704129026992 1.008 > 25 29 H 0.13708751541629 0.36291248458371 0.74704129026993 1.008 > 25 30 H 0.63708751541629 0.36291248458371 0.74704129026993 1.008 > 25 31 H 0.13708751541629 0.86291248458371 0.74704129026993 1.008 > 25 32 H 0.63708751541629 0.86291248458371 0.74704129026993 1.008 > 25 33 H 0.00000000000000 0.00000000000000 0.12118969965528 1.008 > 33 34 H 0.50000000000000 0.00000000000000 0.12118969965528 1.008 > 33 35 H 0.00000000000000 0.50000000000000 0.12118969965528 1.008 > 33 36 H 0.50000000000000 0.50000000000000 0.12118969965528 1.008 > 33 37 H 0.00000000000000 0.00000000000000 0.62118969965528 1.008 > 33 38 H 0.50000000000000 0.00000000000000 0.62118969965528 1.008 > 33 39 H 0.00000000000000 0.50000000000000 0.62118969965528 1.008 > 33 40 H 0.50000000000000 0.50000000000000 0.62118969965528 1.008 > 33 41 H 0.11291248458371 0.38708751541629 0.49704129026992 1.008 > 1 42 H 0.61291248458371 0.38708751541629 0.49704129026992 1.008 > 1 43 H 0.11291248458371 0.88708751541629 0.49704129026992 1.008 > 1 44 H 0.61291248458371 0.88708751541629 0.49704129026992 1.008 > 1 45 H 0.11291248458371 0.38708751541629 0.99704129026993 1.008 > 1 46 H 0.61291248458371 0.38708751541629 0.99704129026993 1.008 > 1 47 H 0.11291248458371 0.88708751541629 0.99704129026993 1.008 > 1 48 H 0.61291248458371 0.88708751541629 0.99704129026993 1.008 > 1 49 H 0.11291248458371 0.11291248458371 0.49704129026992 1.008 > 9 50 H 0.61291248458371 0.11291248458371 0.49704129026992 1.008 > 9 51 H 0.11291248458371 0.61291248458371 0.49704129026992 1.008 > 9 52 H 0.61291248458371 0.61291248458371 0.49704129026992 1.008 > 9 53 H 0.11291248458371 0.11291248458371 0.99704129026993 1.008 > 9 54 H 0.61291248458371 0.11291248458371 0.99704129026993 1.008 > 9 55 H 0.11291248458371 0.61291248458371 0.99704129026993 1.008 > 9 56 H 0.61291248458371 0.61291248458371 0.99704129026993 1.008 > 9 57 H 0.38708751541629 0.38708751541629 0.49704129026992 1.008 > 17 58 H 0.88708751541629 0.38708751541629 0.49704129026992 1.008 > 17 59 H 0.38708751541629 0.88708751541629 0.49704129026992 1.008 > 17 60 H 0.88708751541629 0.88708751541629 0.49704129026992 1.008 > 17 61 H 0.38708751541629 0.38708751541629 0.99704129026993 1.008 > 17 62 H 0.88708751541629 0.38708751541629 0.99704129026993 1.008 > 17 63 H 0.38708751541629 0.88708751541629 0.99704129026993 1.008 > 17 64 H 0.88708751541629 0.88708751541629 0.99704129026993 1.008 > 17 65 H 0.38708751541629 0.11291248458371 0.49704129026992 1.008 > 25 66 H 0.88708751541629 0.11291248458371 0.49704129026992 1.008 > 25 67 H 0.38708751541629 0.61291248458371 0.49704129026992 1.008 > 25 68 H 0.88708751541629 0.61291248458371 0.49704129026992 1.008 > 25 69 H 0.38708751541629 0.11291248458371 0.99704129026993 1.008 > 25 70 H 0.88708751541629 0.11291248458371 0.99704129026993 1.008 > 25 71 H 0.38708751541629 0.61291248458371 0.99704129026993 1.008 > 25 72 H 0.88708751541629 0.61291248458371 0.99704129026993 1.008 > 25 73 H 0.25000000000000 0.25000000000000 0.37118969965528 1.008 > 33 74 H 0.75000000000000 0.25000000000000 0.37118969965528 1.008 > 33 75 H 0.25000000000000 0.75000000000000 0.37118969965528 1.008 > 33 76 H 0.75000000000000 0.75000000000000 0.37118969965528 1.008 > 33 77 H 0.25000000000000 0.25000000000000 0.87118969965528 1.008 > 33 78 H 0.75000000000000 0.25000000000000 0.87118969965528 1.008 > 33 79 H 0.25000000000000 0.75000000000000 0.87118969965528 1.008 > 33 80 H 0.75000000000000 0.75000000000000 0.87118969965528 1.008 > 33 81 Rh 0.00000000000000 0.00000000000000 0.00385039286762 102.906 > 81 82 Rh 0.50000000000000 0.00000000000000 0.00385039286762 102.906 > 81 83 Rh 0.00000000000000 0.50000000000000 0.00385039286762 102.906 > 81 84 Rh 0.50000000000000 0.50000000000000 0.00385039286762 102.906 > 81 85 Rh 0.00000000000000 0.00000000000000 0.50385039286762 102.906 > 81 86 Rh 0.50000000000000 0.00000000000000 0.50385039286762 102.906 > 81 87 Rh 0.00000000000000 0.50000000000000 0.50385039286762 102.906 > 81 88 Rh 0.50000000000000 0.50000000000000 0.50385039286762 102.906 > 81 89 Rh 0.25000000000000 0.25000000000000 0.25385039286762 102.906 > 81 90 Rh 0.75000000000000 0.25000000000000 0.25385039286762 102.906 > 81 91 Rh 0.25000000000000 0.75000000000000 0.25385039286762 102.906 > 81 92 Rh 0.75000000000000 0.75000000000000 0.25385039286762 102.906 > 81 93 Rh 0.25000000000000 0.25000000000000 0.75385039286762 102.906 > 81 94 Rh 0.75000000000000 0.25000000000000 0.75385039286762 102.906 > 81 95 Rh 0.25000000000000 0.75000000000000 0.75385039286762 102.906 > 81 96 Rh 0.75000000000000 0.75000000000000 0.75385039286762 102.906 > 81 97 Sr 0.00000000000000 0.25000000000000 0.12414736569870 87.620 > 97 98 Sr 0.50000000000000 0.25000000000000 0.12414736569870 87.620 > 97 99 Sr 0.00000000000000 0.75000000000000 0.12414736569870 87.620 > 97 100 Sr 0.50000000000000 0.75000000000000 0.12414736569870 87.620 > 97 101 Sr 0.00000000000000 0.25000000000000 0.62414736569870 87.620 > 97 102 Sr 0.50000000000000 0.25000000000000 0.62414736569870 87.620 > 97 103 Sr 0.00000000000000 0.75000000000000 0.62414736569870 87.620 > 97 104 Sr 0.50000000000000 0.75000000000000 0.62414736569870 87.620 > 97 105 Sr 0.25000000000000 0.00000000000000 0.12414736569870 87.620 > 105 106 Sr 0.75000000000000 0.00000000000000 0.12414736569870 87.620 > 105 107 Sr 0.25000000000000 0.50000000000000 0.12414736569870 87.620 > 105 108 Sr 0.75000000000000 0.50000000000000 0.12414736569870 87.620 > 105 109 Sr 0.25000000000000 0.00000000000000 0.62414736569870 87.620 > 105 110 Sr 0.75000000000000 0.00000000000000 0.62414736569870 87.620 > 105 111 Sr 0.25000000000000 0.50000000000000 0.62414736569870 87.620 > 105 112 Sr 0.75000000000000 0.50000000000000 0.62414736569870 87.620 > 105 113 Sr 0.25000000000000 0.00000000000000 0.37414736569870 87.620 > 97 114 Sr 0.75000000000000 0.00000000000000 0.37414736569870 87.620 > 97 115 Sr 0.25000000000000 0.50000000000000 0.37414736569870 87.620 > 97 116 Sr 0.75000000000000 0.50000000000000 0.37414736569870 87.620 > 97 117 Sr 0.25000000000000 0.00000000000000 0.87414736569870 87.620 > 97 118 Sr 0.75000000000000 0.00000000000000 0.87414736569870 87.620 > 97 119 Sr 0.25000000000000 0.50000000000000 0.87414736569870 87.620 > 97 120 Sr 0.75000000000000 0.50000000000000 0.87414736569870 87.620 > 97 121 Sr 0.00000000000000 0.25000000000000 0.37414736569870 87.620 > 105 122 Sr 0.50000000000000 0.25000000000000 0.37414736569870 87.620 > 105 123 Sr 0.00000000000000 0.75000000000000 0.37414736569870 87.620 > 105 124 Sr 0.50000000000000 0.75000000000000 0.37414736569870 87.620 > 105 125 Sr 0.00000000000000 0.25000000000000 0.87414736569870 87.620 > 105 126 Sr 0.50000000000000 0.25000000000000 0.87414736569870 87.620 > 105 127 Sr 0.00000000000000 0.75000000000000 0.87414736569870 87.620 > 105 128 Sr 0.50000000000000 0.75000000000000 0.87414736569870 87.620 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.8321214 0.0000000 0.0000000 0.0000000 8.8321214 0.0000000 0.0000000 0.0000000 9.9362346 -------------------------- Born effective charges -------------------------- 1 H -0.4436441 0.4094483 -0.0402218 0.4094483 -0.4436441 0.0402218 -0.2444298 0.2444298 -0.1641749 2 H -0.4436441 -0.4094483 -0.0402218 -0.4094483 -0.4436441 -0.0402218 -0.2444298 -0.2444298 -0.1641749 3 H -0.4436441 -0.4094483 0.0402218 -0.4094483 -0.4436441 0.0402218 0.2444298 0.2444298 -0.1641749 4 H -0.4436441 0.4094483 0.0402218 0.4094483 -0.4436441 -0.0402218 0.2444298 -0.2444298 -0.1641749 5 H -0.6889553 0.0000000 0.0000000 0.0000000 -0.6889553 0.0000000 0.0000000 0.0000000 -0.6091133 6 Rh -1.8355333 0.0000000 0.0000000 0.0000000 -1.8355333 0.0000000 0.0000000 0.0000000 -2.7448144 7 Sr 2.1011318 0.0000000 0.0000000 0.0000000 2.1979333 0.0000000 0.0000000 0.0000000 2.0053136 8 Sr 2.1979333 0.0000000 0.0000000 0.0000000 2.1011318 0.0000000 0.0000000 0.0000000 2.0053136 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000004 (xxy) 0.00000004 (xxy) 0.00000004 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zx) -0.00000001 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:26:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:12]------------------------- 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: I4mm (107) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.621795250000000 2.621795250000000 3.810780080000000 b 2.621795250000000 -2.621795250000000 3.810780080000000 c 2.621795250000000 2.621795250000000 -3.810780080000000 Atomic positions (fractional): 1 H 0.76825761137243 0.21990754970727 0.00000000000000 1.008 2 H 0.21990754970727 0.21990754970727 0.45164993833484 1.008 3 H 0.76825761137243 0.76825761137243 0.54835006166516 1.008 4 H 0.21990754970727 0.76825761137243 0.00000000000000 1.008 5 H 0.24237939931056 0.24237939931056 0.00000000000000 1.008 6 Rh 0.00770078573525 0.00770078573525 0.00000000000000 102.906 7 Sr 0.74829473139740 0.24829473139740 0.50000000000000 87.620 8 Sr 0.24829473139740 0.74829473139740 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.487181000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.487181000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.243120319999999 Atomic positions (fractional): 1 H 0.36291248458371 0.13708751541629 0.24704129026992 1.008 > 1 2 H 0.86291248458371 0.13708751541629 0.24704129026992 1.008 > 1 3 H 0.36291248458371 0.63708751541629 0.24704129026992 1.008 > 1 4 H 0.86291248458371 0.63708751541629 0.24704129026992 1.008 > 1 5 H 0.36291248458371 0.13708751541629 0.74704129026993 1.008 > 1 6 H 0.86291248458371 0.13708751541629 0.74704129026993 1.008 > 1 7 H 0.36291248458371 0.63708751541629 0.74704129026993 1.008 > 1 8 H 0.86291248458371 0.63708751541629 0.74704129026993 1.008 > 1 9 H 0.36291248458371 0.36291248458371 0.24704129026992 1.008 > 9 10 H 0.86291248458371 0.36291248458371 0.24704129026992 1.008 > 9 11 H 0.36291248458371 0.86291248458371 0.24704129026992 1.008 > 9 12 H 0.86291248458371 0.86291248458371 0.24704129026992 1.008 > 9 13 H 0.36291248458371 0.36291248458371 0.74704129026993 1.008 > 9 14 H 0.86291248458371 0.36291248458371 0.74704129026993 1.008 > 9 15 H 0.36291248458371 0.86291248458371 0.74704129026993 1.008 > 9 16 H 0.86291248458371 0.86291248458371 0.74704129026993 1.008 > 9 17 H 0.13708751541629 0.13708751541629 0.24704129026992 1.008 > 17 18 H 0.63708751541629 0.13708751541629 0.24704129026992 1.008 > 17 19 H 0.13708751541629 0.63708751541629 0.24704129026992 1.008 > 17 20 H 0.63708751541629 0.63708751541629 0.24704129026992 1.008 > 17 21 H 0.13708751541629 0.13708751541629 0.74704129026993 1.008 > 17 22 H 0.63708751541629 0.13708751541629 0.74704129026993 1.008 > 17 23 H 0.13708751541629 0.63708751541629 0.74704129026993 1.008 > 17 24 H 0.63708751541629 0.63708751541629 0.74704129026993 1.008 > 17 25 H 0.13708751541629 0.36291248458371 0.24704129026992 1.008 > 25 26 H 0.63708751541629 0.36291248458371 0.24704129026992 1.008 > 25 27 H 0.13708751541629 0.86291248458371 0.24704129026992 1.008 > 25 28 H 0.63708751541629 0.86291248458371 0.24704129026992 1.008 > 25 29 H 0.13708751541629 0.36291248458371 0.74704129026993 1.008 > 25 30 H 0.63708751541629 0.36291248458371 0.74704129026993 1.008 > 25 31 H 0.13708751541629 0.86291248458371 0.74704129026993 1.008 > 25 32 H 0.63708751541629 0.86291248458371 0.74704129026993 1.008 > 25 33 H 0.00000000000000 0.00000000000000 0.12118969965528 1.008 > 33 34 H 0.50000000000000 0.00000000000000 0.12118969965528 1.008 > 33 35 H 0.00000000000000 0.50000000000000 0.12118969965528 1.008 > 33 36 H 0.50000000000000 0.50000000000000 0.12118969965528 1.008 > 33 37 H 0.00000000000000 0.00000000000000 0.62118969965528 1.008 > 33 38 H 0.50000000000000 0.00000000000000 0.62118969965528 1.008 > 33 39 H 0.00000000000000 0.50000000000000 0.62118969965528 1.008 > 33 40 H 0.50000000000000 0.50000000000000 0.62118969965528 1.008 > 33 41 H 0.11291248458371 0.38708751541629 0.49704129026992 1.008 > 1 42 H 0.61291248458371 0.38708751541629 0.49704129026992 1.008 > 1 43 H 0.11291248458371 0.88708751541629 0.49704129026992 1.008 > 1 44 H 0.61291248458371 0.88708751541629 0.49704129026992 1.008 > 1 45 H 0.11291248458371 0.38708751541629 0.99704129026993 1.008 > 1 46 H 0.61291248458371 0.38708751541629 0.99704129026993 1.008 > 1 47 H 0.11291248458371 0.88708751541629 0.99704129026993 1.008 > 1 48 H 0.61291248458371 0.88708751541629 0.99704129026993 1.008 > 1 49 H 0.11291248458371 0.11291248458371 0.49704129026992 1.008 > 9 50 H 0.61291248458371 0.11291248458371 0.49704129026992 1.008 > 9 51 H 0.11291248458371 0.61291248458371 0.49704129026992 1.008 > 9 52 H 0.61291248458371 0.61291248458371 0.49704129026992 1.008 > 9 53 H 0.11291248458371 0.11291248458371 0.99704129026993 1.008 > 9 54 H 0.61291248458371 0.11291248458371 0.99704129026993 1.008 > 9 55 H 0.11291248458371 0.61291248458371 0.99704129026993 1.008 > 9 56 H 0.61291248458371 0.61291248458371 0.99704129026993 1.008 > 9 57 H 0.38708751541629 0.38708751541629 0.49704129026992 1.008 > 17 58 H 0.88708751541629 0.38708751541629 0.49704129026992 1.008 > 17 59 H 0.38708751541629 0.88708751541629 0.49704129026992 1.008 > 17 60 H 0.88708751541629 0.88708751541629 0.49704129026992 1.008 > 17 61 H 0.38708751541629 0.38708751541629 0.99704129026993 1.008 > 17 62 H 0.88708751541629 0.38708751541629 0.99704129026993 1.008 > 17 63 H 0.38708751541629 0.88708751541629 0.99704129026993 1.008 > 17 64 H 0.88708751541629 0.88708751541629 0.99704129026993 1.008 > 17 65 H 0.38708751541629 0.11291248458371 0.49704129026992 1.008 > 25 66 H 0.88708751541629 0.11291248458371 0.49704129026992 1.008 > 25 67 H 0.38708751541629 0.61291248458371 0.49704129026992 1.008 > 25 68 H 0.88708751541629 0.61291248458371 0.49704129026992 1.008 > 25 69 H 0.38708751541629 0.11291248458371 0.99704129026993 1.008 > 25 70 H 0.88708751541629 0.11291248458371 0.99704129026993 1.008 > 25 71 H 0.38708751541629 0.61291248458371 0.99704129026993 1.008 > 25 72 H 0.88708751541629 0.61291248458371 0.99704129026993 1.008 > 25 73 H 0.25000000000000 0.25000000000000 0.37118969965528 1.008 > 33 74 H 0.75000000000000 0.25000000000000 0.37118969965528 1.008 > 33 75 H 0.25000000000000 0.75000000000000 0.37118969965528 1.008 > 33 76 H 0.75000000000000 0.75000000000000 0.37118969965528 1.008 > 33 77 H 0.25000000000000 0.25000000000000 0.87118969965528 1.008 > 33 78 H 0.75000000000000 0.25000000000000 0.87118969965528 1.008 > 33 79 H 0.25000000000000 0.75000000000000 0.87118969965528 1.008 > 33 80 H 0.75000000000000 0.75000000000000 0.87118969965528 1.008 > 33 81 Rh 0.00000000000000 0.00000000000000 0.00385039286762 102.906 > 81 82 Rh 0.50000000000000 0.00000000000000 0.00385039286762 102.906 > 81 83 Rh 0.00000000000000 0.50000000000000 0.00385039286762 102.906 > 81 84 Rh 0.50000000000000 0.50000000000000 0.00385039286762 102.906 > 81 85 Rh 0.00000000000000 0.00000000000000 0.50385039286762 102.906 > 81 86 Rh 0.50000000000000 0.00000000000000 0.50385039286762 102.906 > 81 87 Rh 0.00000000000000 0.50000000000000 0.50385039286762 102.906 > 81 88 Rh 0.50000000000000 0.50000000000000 0.50385039286762 102.906 > 81 89 Rh 0.25000000000000 0.25000000000000 0.25385039286762 102.906 > 81 90 Rh 0.75000000000000 0.25000000000000 0.25385039286762 102.906 > 81 91 Rh 0.25000000000000 0.75000000000000 0.25385039286762 102.906 > 81 92 Rh 0.75000000000000 0.75000000000000 0.25385039286762 102.906 > 81 93 Rh 0.25000000000000 0.25000000000000 0.75385039286762 102.906 > 81 94 Rh 0.75000000000000 0.25000000000000 0.75385039286762 102.906 > 81 95 Rh 0.25000000000000 0.75000000000000 0.75385039286762 102.906 > 81 96 Rh 0.75000000000000 0.75000000000000 0.75385039286762 102.906 > 81 97 Sr 0.00000000000000 0.25000000000000 0.12414736569870 87.620 > 97 98 Sr 0.50000000000000 0.25000000000000 0.12414736569870 87.620 > 97 99 Sr 0.00000000000000 0.75000000000000 0.12414736569870 87.620 > 97 100 Sr 0.50000000000000 0.75000000000000 0.12414736569870 87.620 > 97 101 Sr 0.00000000000000 0.25000000000000 0.62414736569870 87.620 > 97 102 Sr 0.50000000000000 0.25000000000000 0.62414736569870 87.620 > 97 103 Sr 0.00000000000000 0.75000000000000 0.62414736569870 87.620 > 97 104 Sr 0.50000000000000 0.75000000000000 0.62414736569870 87.620 > 97 105 Sr 0.25000000000000 0.00000000000000 0.12414736569870 87.620 > 105 106 Sr 0.75000000000000 0.00000000000000 0.12414736569870 87.620 > 105 107 Sr 0.25000000000000 0.50000000000000 0.12414736569870 87.620 > 105 108 Sr 0.75000000000000 0.50000000000000 0.12414736569870 87.620 > 105 109 Sr 0.25000000000000 0.00000000000000 0.62414736569870 87.620 > 105 110 Sr 0.75000000000000 0.00000000000000 0.62414736569870 87.620 > 105 111 Sr 0.25000000000000 0.50000000000000 0.62414736569870 87.620 > 105 112 Sr 0.75000000000000 0.50000000000000 0.62414736569870 87.620 > 105 113 Sr 0.25000000000000 0.00000000000000 0.37414736569870 87.620 > 97 114 Sr 0.75000000000000 0.00000000000000 0.37414736569870 87.620 > 97 115 Sr 0.25000000000000 0.50000000000000 0.37414736569870 87.620 > 97 116 Sr 0.75000000000000 0.50000000000000 0.37414736569870 87.620 > 97 117 Sr 0.25000000000000 0.00000000000000 0.87414736569870 87.620 > 97 118 Sr 0.75000000000000 0.00000000000000 0.87414736569870 87.620 > 97 119 Sr 0.25000000000000 0.50000000000000 0.87414736569870 87.620 > 97 120 Sr 0.75000000000000 0.50000000000000 0.87414736569870 87.620 > 97 121 Sr 0.00000000000000 0.25000000000000 0.37414736569870 87.620 > 105 122 Sr 0.50000000000000 0.25000000000000 0.37414736569870 87.620 > 105 123 Sr 0.00000000000000 0.75000000000000 0.37414736569870 87.620 > 105 124 Sr 0.50000000000000 0.75000000000000 0.37414736569870 87.620 > 105 125 Sr 0.00000000000000 0.25000000000000 0.87414736569870 87.620 > 105 126 Sr 0.50000000000000 0.25000000000000 0.87414736569870 87.620 > 105 127 Sr 0.00000000000000 0.75000000000000 0.87414736569870 87.620 > 105 128 Sr 0.50000000000000 0.75000000000000 0.87414736569870 87.620 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.8321214 0.0000000 0.0000000 0.0000000 8.8321214 0.0000000 0.0000000 0.0000000 9.9362346 -------------------------- Born effective charges -------------------------- 1 H -0.4436441 0.4094483 -0.0402218 0.4094483 -0.4436441 0.0402218 -0.2444298 0.2444298 -0.1641749 2 H -0.4436441 -0.4094483 -0.0402218 -0.4094483 -0.4436441 -0.0402218 -0.2444298 -0.2444298 -0.1641749 3 H -0.4436441 -0.4094483 0.0402218 -0.4094483 -0.4436441 0.0402218 0.2444298 0.2444298 -0.1641749 4 H -0.4436441 0.4094483 0.0402218 0.4094483 -0.4436441 -0.0402218 0.2444298 -0.2444298 -0.1641749 5 H -0.6889553 0.0000000 0.0000000 0.0000000 -0.6889553 0.0000000 0.0000000 0.0000000 -0.6091133 6 Rh -1.8355333 0.0000000 0.0000000 0.0000000 -1.8355333 0.0000000 0.0000000 0.0000000 -2.7448144 7 Sr 2.1011318 0.0000000 0.0000000 0.0000000 2.1979333 0.0000000 0.0000000 0.0000000 2.0053136 8 Sr 2.1979333 0.0000000 0.0000000 0.0000000 2.1011318 0.0000000 0.0000000 0.0000000 2.0053136 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xxy) 0.00000004 (xxy) 0.00000004 (xyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 10 140 ] Grid generation matrix: [ 0 10 10 ] [ 10 0 10 ] [ 7 7 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: 0.88, Number of G-points: 315, Lambda: 0.28 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/144) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 144 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 3.750 ( -0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 -0.000) 0.000 3.943 ( -0.000 0.000 -0.000) 0.000 4.499 ( 0.000 0.000 -0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 16.099 ( -0.000 0.000 0.000) 0.000 17.087 ( -0.000 0.000 -0.000) 0.000 17.087 ( 0.000 0.000 -0.000) 0.000 22.021 ( 0.000 0.000 0.000) 0.000 22.685 ( -0.000 0.000 -0.000) 0.000 22.685 ( -0.000 0.000 -0.000) 0.000 24.284 ( 0.000 0.000 0.000) 0.000 24.612 ( -0.000 0.000 0.000) 0.000 25.850 ( 0.000 0.000 0.000) 0.000 25.850 ( 0.000 0.000 0.000) 0.000 36.888 ( 0.000 0.000 0.000) 0.000 46.261 ( 0.000 0.000 0.000) 0.000 46.261 ( 0.000 0.000 0.000) 0.000 53.625 ( 0.000 0.000 -0.000) 0.000 53.692 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/144) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 16.464 16.464 0.000) 23.284 0.662 ( 17.137 17.137 0.000) 24.235 1.277 ( 32.656 32.656 0.000) 46.183 3.585 ( -6.737 -6.737 -0.000) 9.527 3.970 ( -0.735 -0.735 -0.000) 1.040 3.980 ( -0.812 -0.812 -0.000) 1.148 4.487 ( -0.531 -0.531 -0.000) 0.750 4.498 ( -0.099 -0.099 -0.000) 0.140 5.335 ( 0.182 0.182 0.000) 0.257 16.151 ( 2.652 2.652 0.000) 3.751 17.111 ( 1.196 1.196 0.000) 1.691 17.119 ( 0.675 0.675 0.000) 0.955 22.022 ( 0.002 0.002 0.000) 0.003 22.790 ( 5.303 5.303 0.000) 7.500 23.262 ( 1.965 1.965 0.000) 2.779 24.272 ( -0.596 -0.596 -0.000) 0.842 24.636 ( 1.162 1.162 0.000) 1.644 25.826 ( -1.184 -1.184 -0.000) 1.675 25.830 ( -1.119 -1.119 -0.000) 1.583 36.848 ( -2.070 -2.070 -0.000) 2.927 46.290 ( 1.427 1.427 0.000) 2.019 46.887 ( -2.459 -2.459 -0.000) 3.477 53.659 ( -1.578 -1.578 -0.000) 2.231 53.686 ( 2.771 2.771 0.000) 3.919 ======================= Grid point 2 (3/144) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 14.913 14.913 0.000) 21.090 1.298 ( 16.092 16.092 0.000) 22.757 2.460 ( 28.934 28.934 0.000) 40.919 3.288 ( -8.632 -8.632 -0.000) 12.207 3.845 ( -5.241 -5.241 -0.000) 7.412 3.917 ( -2.676 -2.676 -0.000) 3.785 4.470 ( -0.171 -0.171 -0.000) 0.242 4.509 ( 0.399 0.399 0.000) 0.564 5.342 ( 0.082 0.082 0.000) 0.116 16.290 ( 4.385 4.385 0.000) 6.201 17.154 ( 1.111 1.111 0.000) 1.571 17.170 ( 1.717 1.717 0.000) 2.429 22.017 ( -0.305 -0.305 -0.000) 0.431 23.057 ( 8.141 8.141 0.000) 11.513 23.356 ( 2.722 2.722 0.000) 3.849 24.241 ( -1.004 -1.004 -0.000) 1.420 24.690 ( 1.518 1.518 0.000) 2.146 25.767 ( -1.829 -1.829 -0.000) 2.586 25.772 ( -1.862 -1.862 -0.000) 2.633 36.733 ( -3.855 -3.855 -0.000) 5.452 46.361 ( 2.142 2.142 0.000) 3.029 46.775 ( -3.135 -3.135 -0.000) 4.433 53.580 ( -2.320 -2.320 -0.000) 3.281 53.804 ( 2.932 2.932 0.000) 4.146 ======================= Grid point 3 (4/144) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 9.729 9.729 0.000) 13.760 1.880 ( 14.238 14.238 0.000) 20.136 2.960 ( -7.472 -7.472 -0.000) 10.567 3.449 ( 21.941 21.941 0.000) 31.029 3.624 ( -5.901 -5.901 -0.000) 8.345 3.774 ( -4.229 -4.229 -0.000) 5.980 4.480 ( 0.703 0.703 0.000) 0.995 4.508 ( -0.540 -0.540 -0.000) 0.763 5.330 ( -0.900 -0.900 -0.000) 1.273 16.465 ( 4.500 4.500 0.000) 6.364 17.198 ( 1.140 1.140 0.000) 1.612 17.232 ( 1.470 1.470 0.000) 2.079 21.998 ( -0.697 -0.697 -0.000) 0.986 23.368 ( 7.612 7.612 0.000) 10.765 23.451 ( 2.028 2.028 0.000) 2.868 24.201 ( -0.983 -0.983 -0.000) 1.390 24.741 ( 1.004 1.004 0.000) 1.420 25.697 ( -1.871 -1.871 -0.000) 2.646 25.697 ( -1.699 -1.699 -0.000) 2.403 36.569 ( -4.483 -4.483 -0.000) 6.340 46.441 ( 1.939 1.939 0.000) 2.742 46.666 ( -2.442 -2.442 -0.000) 3.453 53.497 ( -1.852 -1.852 -0.000) 2.619 53.885 ( 1.167 1.167 0.000) 1.651 ======================= Grid point 4 (5/144) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -0.990 -0.990 -0.000) 1.401 2.363 ( 10.582 10.582 0.000) 14.965 2.847 ( 2.224 2.224 0.000) 3.145 3.405 ( -5.561 -5.561 -0.000) 7.865 3.530 ( -5.948 -5.948 -0.000) 8.412 4.177 ( 13.243 13.243 0.000) 18.728 4.476 ( -0.887 -0.887 -0.000) 1.255 4.526 ( 1.973 1.973 0.000) 2.790 5.261 ( -2.668 -2.668 -0.000) 3.774 16.610 ( 2.840 2.840 0.000) 4.016 17.235 ( 0.724 0.724 0.000) 1.024 17.276 ( 0.791 0.791 0.000) 1.119 21.970 ( -0.631 -0.631 -0.000) 0.892 23.504 ( 0.794 0.794 0.000) 1.122 23.604 ( 4.458 4.458 0.000) 6.305 24.172 ( -0.517 -0.517 -0.000) 0.731 24.765 ( 0.316 0.316 0.000) 0.447 25.636 ( -1.187 -1.187 -0.000) 1.679 25.647 ( -0.916 -0.916 -0.000) 1.295 36.417 ( -3.090 -3.090 -0.000) 4.370 46.501 ( 1.099 1.099 0.000) 1.554 46.594 ( -1.292 -1.292 -0.000) 1.827 53.445 ( -0.874 -0.874 -0.000) 1.236 53.901 ( -0.069 -0.069 -0.000) 0.098 ======================= Grid point 5 (6/144) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 4.406 ( -0.000 -0.000 -0.000) 0.000 4.457 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 5.181 ( 0.000 0.000 0.000) 0.000 16.666 ( 0.000 0.000 0.000) 0.000 17.250 ( 0.000 0.000 0.000) 0.000 17.292 ( 0.000 0.000 0.000) 0.000 21.957 ( 0.000 0.000 0.000) 0.000 23.518 ( 0.000 0.000 0.000) 0.000 23.691 ( 0.000 0.000 0.000) 0.000 24.162 ( 0.000 0.000 0.000) 0.000 24.770 ( -0.000 -0.000 -0.000) 0.000 25.613 ( 0.000 0.000 0.000) 0.000 25.630 ( 0.000 0.000 0.000) 0.000 36.355 ( 0.000 0.000 0.000) 0.000 46.522 ( 0.000 0.000 0.000) 0.000 46.569 ( 0.000 0.000 0.000) 0.000 53.429 ( 0.000 0.000 0.000) 0.000 53.897 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 11 (7/144) ======================= q-point: ( 0.29 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( -0.000 15.520 13.568) 20.615 1.843 ( -0.000 21.120 8.424) 22.738 2.750 ( -0.000 25.915 20.180) 32.845 3.579 ( 0.000 -3.843 -4.450) 5.880 3.588 ( 0.000 -5.559 -0.249) 5.565 3.923 ( 0.000 -0.098 -2.615) 2.617 4.402 ( 0.000 -2.154 -1.121) 2.428 4.499 ( 0.000 -1.852 0.381) 1.891 5.099 ( 0.000 -5.722 -7.460) 9.401 16.314 ( -0.000 3.606 1.239) 3.813 17.143 ( -0.000 0.433 0.516) 0.674 17.258 ( -0.000 3.474 2.747) 4.429 22.018 ( 0.000 -0.020 -0.077) 0.080 22.831 ( -0.000 2.337 1.429) 2.740 23.515 ( -0.000 13.447 -2.394) 13.659 24.198 ( 0.000 -2.125 -2.358) 3.174 24.769 ( -0.000 2.994 2.119) 3.668 25.753 ( 0.000 -2.581 -0.196) 2.588 25.785 ( 0.000 -1.702 0.062) 1.703 36.794 ( 0.000 -5.307 1.069) 5.414 45.993 ( 0.000 -7.283 1.425) 7.421 47.009 ( -0.000 9.644 -9.316) 13.409 53.555 ( 0.000 -4.872 -0.549) 4.903 53.720 ( -0.000 2.374 -0.340) 2.398 ======================= Grid point 12 (8/144) ======================= q-point: ( 0.29 -0.01 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 2.893 14.852 7.718) 16.986 2.264 ( 3.537 17.794 5.930) 19.086 3.120 ( -6.372 0.380 2.636) 6.907 3.402 ( 1.686 10.609 8.961) 13.989 3.623 ( 4.580 -5.759 -1.956) 7.614 3.919 ( -2.088 2.251 0.321) 3.086 4.348 ( -1.252 -1.616 -1.352) 2.451 4.494 ( 1.663 -0.476 -0.367) 1.769 4.991 ( 1.950 -6.964 -10.445) 12.704 16.403 ( 2.278 3.264 -0.355) 3.996 17.164 ( 1.254 0.483 0.107) 1.348 17.315 ( -0.189 2.401 2.846) 3.728 22.012 ( -0.451 -0.203 0.023) 0.495 22.949 ( 7.733 1.407 0.650) 7.887 23.699 ( -1.694 7.314 -0.313) 7.515 24.156 ( 0.060 -2.202 -1.589) 2.716 24.819 ( -0.830 2.765 1.156) 3.110 25.703 ( -0.756 -1.661 -0.297) 1.849 25.746 ( -1.204 -1.027 0.016) 1.582 36.692 ( -2.296 -2.770 0.287) 3.609 45.951 ( 7.127 -4.386 0.880) 8.415 47.068 ( -7.207 4.531 -7.899) 11.613 53.474 ( -0.488 -2.666 -0.801) 2.826 53.781 ( 2.266 1.036 -0.566) 2.555 ======================= Grid point 13 (9/144) ======================= q-point: ( 0.29 -0.01 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( -3.877 10.060 2.366) 11.038 2.551 ( 0.962 6.905 3.452) 7.779 2.947 ( 0.430 2.104 3.998) 4.538 3.430 ( -4.045 -6.681 -3.203) 8.441 3.796 ( 5.351 4.084 2.922) 7.338 3.965 ( 1.613 6.177 5.952) 8.728 4.318 ( -0.867 0.811 -1.684) 2.060 4.501 ( -1.055 -0.480 -4.569) 4.714 4.937 ( 5.783 -5.825 -8.116) 11.543 16.512 ( 3.574 1.826 -1.344) 4.233 17.206 ( 1.885 0.699 -0.101) 2.013 17.335 ( -0.773 0.607 2.222) 2.430 21.994 ( -0.885 -0.268 0.101) 0.930 23.152 ( 11.287 0.279 0.311) 11.295 23.727 ( -2.497 -0.082 0.607) 2.571 24.123 ( 0.817 -2.020 -0.408) 2.217 24.838 ( -1.783 1.849 -0.014) 2.568 25.668 ( -1.128 -0.019 -0.240) 1.153 25.706 ( -1.937 0.018 0.025) 1.937 36.611 ( -3.582 0.255 0.982) 3.723 46.090 ( 11.092 0.369 0.565) 11.113 46.935 ( -9.724 -1.006 -4.974) 10.968 53.439 ( -0.299 -0.364 -0.493) 0.682 53.829 ( 2.178 -0.607 -0.520) 2.320 ======================= Grid point 14 (10/144) ======================= q-point: ( 0.29 -0.01 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( -10.842 2.929 -1.065) 11.281 2.804 ( 8.298 7.212 5.226) 12.173 3.086 ( 1.535 0.011 3.406) 3.736 3.200 ( -7.177 -1.514 -4.076) 8.392 3.835 ( -4.190 3.642 8.807) 10.411 4.158 ( 8.428 -0.828 -3.229) 9.063 4.326 ( 1.278 -1.271 -2.936) 3.445 4.439 ( -3.079 -0.393 -7.253) 7.889 4.968 ( 4.739 -2.915 -2.955) 6.300 16.590 ( 2.937 -0.638 -1.619) 3.414 17.260 ( 1.858 1.043 0.150) 2.136 17.311 ( -1.224 -0.953 1.177) 1.948 21.975 ( -0.732 0.143 0.154) 0.762 23.367 ( 10.118 -0.312 0.969) 10.169 23.621 ( -0.982 -6.171 0.036) 6.249 24.111 ( 1.385 -1.574 0.509) 2.157 24.832 ( -1.944 1.613 -0.897) 2.680 25.660 ( -1.149 1.397 -0.110) 1.812 25.675 ( -2.090 0.842 0.037) 2.254 36.568 ( -3.780 2.667 2.117) 5.087 46.363 ( 11.016 5.283 -0.054) 12.217 46.677 ( -8.752 -6.956 -1.924) 11.344 53.437 ( -0.593 0.749 -0.122) 0.963 53.845 ( 1.707 -1.410 -0.168) 2.220 ======================= Grid point 21 (11/144) ======================= q-point: ( 0.29 -0.01 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -16.409 4.677 16.406) 23.670 1.557 ( -16.457 9.413 16.644) 25.228 2.392 ( -23.852 14.109 24.496) 36.986 3.459 ( 4.527 -9.568 -1.602) 10.705 3.788 ( 3.129 1.736 -5.889) 6.891 3.933 ( -0.561 2.043 -1.220) 2.445 4.422 ( 1.568 -1.414 -2.696) 3.424 4.536 ( 0.505 0.806 0.369) 1.021 5.185 ( 4.380 -1.683 -4.088) 6.223 16.268 ( -3.190 2.022 2.521) 4.541 17.150 ( -0.414 1.520 1.095) 1.918 17.195 ( -3.132 0.391 2.061) 3.770 22.017 ( 0.061 -0.084 -0.210) 0.235 22.888 ( -1.671 9.648 1.470) 9.901 23.216 ( -15.642 -0.099 -3.218) 15.970 24.231 ( 1.882 -0.825 -2.794) 3.468 24.722 ( -1.897 0.396 2.733) 3.350 25.793 ( 2.404 -0.952 -0.043) 2.586 25.805 ( 1.623 -1.372 0.109) 2.128 36.876 ( 5.974 -3.347 2.241) 7.205 46.227 ( 7.928 8.182 0.936) 11.431 46.705 ( -12.922 -6.712 -7.365) 16.318 53.623 ( 3.912 -2.440 -0.055) 4.611 53.715 ( -1.426 2.823 -0.999) 3.317 ======================= Grid point 23 (12/144) ======================= q-point: (-0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 0.000 -7.610 -9.885) 12.475 2.312 ( 0.000 -12.624 -5.904) 13.936 3.282 ( 0.000 -3.696 2.205) 4.303 3.464 ( -0.000 5.385 1.214) 5.520 3.591 ( 0.000 -4.150 -8.206) 9.195 3.965 ( 0.000 -7.900 -5.253) 9.487 4.347 ( -0.000 1.365 0.722) 1.545 4.454 ( -0.000 0.595 2.389) 2.462 4.784 ( -0.000 10.889 8.280) 13.679 16.385 ( 0.000 -1.615 -0.902) 1.850 17.155 ( 0.000 0.004 -0.354) 0.354 17.363 ( 0.000 -2.390 -1.662) 2.911 22.016 ( -0.000 -0.038 0.097) 0.104 22.887 ( 0.000 -1.194 -0.779) 1.426 23.711 ( 0.000 -8.493 0.103) 8.493 24.118 ( -0.000 1.309 2.141) 2.510 24.854 ( 0.000 -1.798 -1.512) 2.349 25.705 ( -0.000 1.770 0.141) 1.776 25.758 ( -0.000 1.110 -0.028) 1.110 36.713 ( -0.000 3.543 0.005) 3.543 45.898 ( -0.000 4.589 -0.757) 4.651 47.003 ( 0.000 -4.609 4.747) 6.617 53.465 ( -0.000 2.906 0.553) 2.958 53.752 ( 0.000 -1.423 0.160) 1.432 ======================= Grid point 24 (13/144) ======================= q-point: (-0.41 -0.01 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 1.660 -12.353 -14.755) 19.315 2.120 ( 7.896 -13.166 -12.273) 19.655 3.129 ( 2.335 -6.704 -8.913) 11.395 3.427 ( -4.226 -5.685 -7.111) 10.037 3.617 ( 0.514 1.719 5.090) 5.397 3.915 ( 3.158 0.155 0.035) 3.162 4.338 ( -2.983 1.408 2.702) 4.264 4.510 ( 2.005 1.366 1.037) 2.639 4.973 ( -0.838 8.659 5.086) 10.077 16.368 ( 1.958 -2.195 -2.401) 3.797 17.172 ( 1.571 0.167 -0.930) 1.834 17.301 ( -0.224 -3.526 -1.769) 3.951 22.012 ( -0.307 -0.005 0.284) 0.418 22.941 ( 8.223 -1.234 -1.145) 8.393 23.477 ( -0.928 -14.192 0.647) 14.237 24.143 ( 0.043 1.045 3.197) 3.363 24.812 ( -0.451 -1.656 -2.778) 3.266 25.741 ( -0.864 2.642 0.071) 2.781 25.774 ( -1.287 1.708 -0.083) 2.141 36.785 ( -2.360 5.753 -0.536) 6.242 46.089 ( 6.997 7.837 -0.897) 10.545 46.809 ( -5.959 -9.411 4.294) 11.938 53.529 ( -1.291 4.352 0.621) 4.582 53.739 ( 2.247 -2.177 0.556) 3.177 ======================= Grid point 25 (14/144) ======================= q-point: (-0.41 -0.01 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 8.316 -8.316 -14.737) 18.855 2.081 ( 11.566 -11.566 -16.115) 22.962 3.130 ( 14.283 -14.283 -23.276) 30.819 3.284 ( -5.483 5.483 2.130) 8.041 3.621 ( -3.704 3.704 6.980) 8.727 3.975 ( 2.936 -2.936 1.403) 4.382 4.315 ( -2.114 2.114 4.213) 5.166 4.546 ( -0.486 0.486 -0.004) 0.687 5.052 ( -4.527 4.527 3.723) 7.406 16.368 ( 2.561 -2.561 -3.010) 4.709 17.208 ( 1.157 -1.157 -1.410) 2.160 17.244 ( 1.658 -1.658 -1.512) 2.790 22.008 ( -0.224 0.224 0.384) 0.498 23.104 ( 6.857 -6.857 -0.862) 9.736 23.228 ( 7.261 -7.261 0.399) 10.277 24.154 ( -0.482 0.482 3.566) 3.631 24.789 ( 0.429 -0.429 -3.316) 3.371 25.764 ( -2.040 2.040 0.072) 2.885 25.774 ( -1.878 1.878 -0.160) 2.660 36.821 ( -5.034 5.034 -0.821) 7.166 46.379 ( 1.179 -1.179 -1.005) 1.947 46.510 ( 0.995 -0.995 3.470) 3.745 53.560 ( -3.276 3.276 0.556) 4.667 53.744 ( 2.576 -2.576 1.133) 3.815 ======================= Grid point 28 (15/144) ======================= q-point: (-0.41 -0.01 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 5.509 4.175 -1.169) 7.010 2.522 ( 2.908 3.190 1.272) 4.500 3.080 ( -1.262 -9.872 -1.323) 10.040 3.474 ( -3.556 -0.780 -0.598) 3.689 3.717 ( 2.630 7.857 -2.202) 8.573 4.083 ( 4.258 -3.842 -4.889) 7.536 4.326 ( 2.349 -0.735 1.545) 2.906 4.472 ( -1.052 -2.062 1.470) 2.742 4.651 ( -4.630 7.253 6.562) 10.822 16.431 ( 0.771 2.352 0.724) 2.579 17.170 ( 0.270 1.319 0.169) 1.357 17.384 ( 0.272 -0.570 -1.143) 1.306 22.010 ( -0.099 -0.574 -0.079) 0.588 22.973 ( 0.278 7.149 -0.085) 7.155 23.778 ( -0.022 -1.639 -0.364) 1.680 24.101 ( -0.975 0.622 0.325) 1.201 24.867 ( 0.744 -1.199 -0.010) 1.411 25.681 ( -0.008 -0.667 0.140) 0.682 25.736 ( 0.016 -1.150 0.005) 1.150 36.664 ( 0.084 -1.545 0.113) 1.551 45.922 ( 0.201 6.822 -0.276) 6.830 46.990 ( -0.595 -5.097 3.196) 6.045 53.434 ( -0.136 -0.109 0.277) 0.327 53.783 ( -0.090 1.649 0.175) 1.661 ======================= Grid point 29 (16/144) ======================= q-point: ( 0.59 -0.01 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 702 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( -4.446 -7.449 4.854) 9.941 2.593 ( 0.136 9.506 5.076) 10.777 3.085 ( 3.068 2.345 0.665) 3.919 3.343 ( 0.221 -5.831 -5.248) 7.848 3.908 ( 1.344 7.064 -1.342) 7.315 3.999 ( -5.524 -0.916 5.058) 7.546 4.313 ( -5.182 -1.392 4.294) 6.872 4.409 ( 5.814 -4.082 -1.779) 7.323 4.818 ( 2.659 6.692 -0.209) 7.204 16.491 ( -0.798 3.513 1.809) 4.031 17.214 ( 0.727 2.234 0.489) 2.400 17.353 ( -1.611 -1.137 -0.427) 2.018 21.995 ( 0.047 -0.821 -0.238) 0.856 23.158 ( -0.020 11.553 0.046) 11.553 23.659 ( -7.894 -2.125 -0.202) 8.178 24.104 ( -0.563 1.026 -1.289) 1.741 24.845 ( 0.263 -1.654 1.352) 2.152 25.680 ( 1.560 -1.144 0.096) 1.937 25.716 ( 0.994 -1.992 0.004) 2.226 36.654 ( 2.916 -2.832 -0.285) 4.075 46.147 ( 4.837 10.887 0.084) 11.914 46.799 ( -6.110 -7.786 1.381) 9.993 53.447 ( 1.652 -0.561 -0.011) 1.744 53.807 ( -1.281 2.186 -0.194) 2.541 ======================= Grid point 30 (17/144) ======================= q-point: ( 0.59 -0.01 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 1.781 -1.781 4.802) 5.423 2.732 ( -8.742 8.742 11.320) 16.763 3.079 ( 2.757 -2.757 -3.494) 5.235 3.342 ( 4.677 -4.677 -5.247) 8.443 3.910 ( -8.372 8.372 12.345) 17.105 4.015 ( -0.090 0.090 -3.285) 3.287 4.223 ( -1.133 1.133 -0.248) 1.622 4.432 ( 4.809 -4.809 0.286) 6.807 4.916 ( -1.205 1.205 -1.169) 2.066 16.519 ( -2.709 2.709 2.156) 4.395 17.267 ( -0.820 0.820 0.604) 1.307 17.301 ( -0.457 0.457 -0.087) 0.652 21.986 ( 0.516 -0.516 -0.312) 0.794 23.352 ( -5.895 5.895 -1.045) 8.402 23.476 ( -5.086 5.086 0.884) 7.247 24.110 ( -0.827 0.827 -1.806) 2.152 24.830 ( 0.982 -0.982 1.934) 2.381 25.689 ( 1.708 -1.708 0.117) 2.418 25.702 ( 1.867 -1.867 -0.043) 2.640 36.657 ( 3.673 -3.673 -0.551) 5.224 46.461 ( -1.907 1.907 1.236) 2.967 46.506 ( -0.858 0.858 -0.364) 1.267 53.460 ( 1.553 -1.553 -0.118) 2.200 53.816 ( -1.949 1.949 -0.531) 2.807 ======================= Grid point 33 (18/144) ======================= q-point: (-0.12 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 0.000 -18.421 -18.643) 26.209 0.741 ( 0.000 -23.351 -14.977) 27.741 1.161 ( 0.000 -28.304 -31.988) 42.713 3.732 ( -0.000 1.842 0.000) 1.842 3.790 ( -0.000 0.157 6.854) 6.856 3.953 ( 0.000 -3.434 3.683) 5.035 4.490 ( -0.000 1.142 0.604) 1.292 4.516 ( 0.000 -0.534 -0.420) 0.680 5.316 ( -0.000 2.822 0.644) 2.895 16.145 ( 0.000 -2.432 -2.065) 3.191 17.108 ( 0.000 -0.796 -0.348) 0.869 17.112 ( 0.000 -1.621 -1.078) 1.947 22.020 ( -0.000 0.023 0.083) 0.086 22.716 ( 0.000 -1.523 -1.543) 2.168 23.011 ( 0.000 -20.035 12.280) 23.499 24.325 ( -0.000 3.641 -0.224) 3.648 24.641 ( 0.000 -1.334 -1.616) 2.096 25.839 ( -0.000 1.327 -0.020) 1.327 25.842 ( -0.000 0.969 -0.110) 0.975 36.966 ( -0.000 6.937 -5.437) 8.814 46.229 ( -0.000 4.624 -1.323) 4.809 46.651 ( 0.000 -22.674 16.697) 28.158 53.638 ( 0.000 -1.592 0.280) 1.617 53.756 ( -0.000 6.927 -3.368) 7.702 ======================= Grid point 35 (19/144) ======================= q-point: (-0.12 -0.02 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 19.988 6.251 -10.743) 23.537 1.252 ( 21.918 5.398 -14.796) 26.990 2.038 ( 31.413 22.199 -12.497) 40.444 3.478 ( -4.914 -11.340 0.591) 12.373 3.875 ( -3.915 2.582 3.441) 5.816 3.946 ( -1.492 -1.301 0.173) 1.987 4.460 ( -2.162 0.510 0.808) 2.363 4.511 ( -0.408 -0.058 -1.481) 1.538 5.278 ( -1.085 0.100 5.038) 5.154 16.234 ( 4.218 2.396 -1.210) 4.999 17.135 ( 0.691 1.222 -0.484) 1.485 17.161 ( 2.580 0.652 -1.381) 2.998 22.020 ( -0.128 -0.046 0.082) 0.158 22.865 ( 2.073 10.196 -0.904) 10.444 23.309 ( 13.060 -1.752 6.095) 14.518 24.259 ( -1.958 -0.911 0.228) 2.172 24.683 ( 2.300 0.552 -1.380) 2.738 25.793 ( -2.255 -0.969 0.025) 2.454 25.804 ( -1.605 -1.307 -0.025) 2.070 36.826 ( -4.585 -2.928 -2.737) 6.090 46.213 ( -7.929 9.259 -0.515) 12.201 46.868 ( 11.686 -9.873 8.895) 17.696 53.620 ( -3.354 -1.913 -0.349) 3.877 53.729 ( 1.744 3.705 0.457) 4.121 ======================= Grid point 36 (20/144) ======================= q-point: (-0.12 -0.02 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 17.115 6.821 -6.260) 19.459 1.774 ( 18.872 7.967 -12.153) 23.818 3.010 ( 19.066 20.291 -3.400) 28.050 3.161 ( -1.545 -7.675 -1.340) 7.943 3.732 ( -4.278 -6.293 2.186) 7.918 3.875 ( -4.225 -1.888 -3.195) 5.624 4.432 ( -3.136 2.144 0.986) 3.924 4.515 ( 1.460 -0.970 1.240) 2.147 5.264 ( -2.007 1.132 6.195) 6.610 16.384 ( 4.749 3.936 -0.228) 6.172 17.177 ( 0.692 1.741 -0.567) 1.957 17.224 ( 2.437 0.675 -1.495) 2.938 22.009 ( -0.453 -0.533 0.055) 0.701 23.131 ( 0.819 13.647 -0.290) 13.674 23.484 ( 10.741 -3.249 1.244) 11.290 24.211 ( -1.589 -0.689 0.696) 1.866 24.737 ( 2.247 0.217 -0.935) 2.444 25.725 ( -2.285 -1.417 0.109) 2.691 25.739 ( -1.536 -2.091 0.013) 2.595 36.672 ( -4.016 -4.452 -1.378) 6.152 46.261 ( -8.422 12.067 0.003) 14.715 46.832 ( 9.452 -13.482 4.134) 16.976 53.524 ( -2.809 -1.602 0.598) 3.288 53.833 ( 1.307 3.129 0.966) 3.526 ======================= Grid point 37 (21/144) ======================= q-point: (-0.12 -0.02 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 8.921 -2.666 -2.694) 9.693 2.258 ( 14.058 9.393 -9.530) 19.408 2.877 ( -2.354 -3.027 -1.937) 4.296 3.515 ( -4.990 -5.511 1.412) 7.567 3.680 ( -1.900 -4.983 -3.613) 6.442 3.871 ( 14.430 16.011 -0.788) 21.569 4.423 ( -2.524 2.251 2.519) 4.217 4.522 ( 1.827 -1.423 1.609) 2.820 5.231 ( -3.728 0.817 5.293) 6.526 16.544 ( 3.623 3.866 0.198) 5.302 17.222 ( 0.687 1.464 -0.568) 1.714 17.272 ( 1.396 0.358 -1.112) 1.820 21.984 ( -0.598 -0.852 0.035) 1.041 23.376 ( -1.208 11.467 -0.291) 11.534 23.599 ( 7.227 -2.530 -0.188) 7.659 24.174 ( -1.347 -0.146 0.441) 1.425 24.770 ( 1.540 -0.549 -0.380) 1.678 25.661 ( -1.388 -1.373 0.110) 1.955 25.675 ( -0.864 -1.935 -0.031) 2.119 36.518 ( -2.523 -4.677 -1.907) 5.646 46.351 ( -5.429 11.257 -0.159) 12.498 46.738 ( 5.942 -11.621 1.941) 13.196 53.459 ( -1.462 -0.934 0.490) 1.803 53.885 ( -0.152 1.303 0.636) 1.458 ======================= Grid point 38 (22/144) ======================= q-point: (-0.12 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 2.433 -7.590 -0.348) 7.978 2.627 ( 6.970 5.908 -8.918) 12.768 2.943 ( 5.469 1.869 -1.109) 5.885 3.314 ( -5.786 -3.161 0.258) 6.598 3.494 ( -0.066 -7.592 -5.027) 9.106 4.330 ( 3.717 7.736 1.075) 8.650 4.423 ( 0.952 0.438 4.264) 4.390 4.544 ( 0.168 1.976 2.746) 3.388 5.158 ( -3.788 0.159 3.099) 4.897 16.648 ( 1.023 1.968 0.110) 2.221 17.254 ( 0.551 0.424 -0.695) 0.983 17.291 ( 0.159 0.211 -0.423) 0.499 21.962 ( -0.172 -0.537 0.031) 0.565 23.501 ( -1.058 4.040 -1.146) 4.331 23.666 ( 0.972 1.128 0.255) 1.510 24.156 ( -0.933 0.491 0.134) 1.063 24.779 ( 1.066 -0.968 0.043) 1.441 25.625 ( 0.009 -1.011 -0.071) 1.013 25.638 ( -0.045 -0.962 0.027) 0.963 36.418 ( 0.163 -3.028 -2.881) 4.183 46.476 ( 0.316 6.618 -0.400) 6.638 46.618 ( -0.336 -6.373 0.344) 6.391 53.431 ( -0.312 -0.336 0.187) 0.495 53.891 ( -0.607 0.505 0.234) 0.824 ======================= Grid point 43 (23/144) ======================= q-point: ( 0.17 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -0.000 20.287 13.555) 24.399 1.227 ( -0.000 26.320 8.146) 27.552 1.790 ( -0.000 34.757 18.460) 39.355 3.679 ( 0.000 -3.807 0.081) 3.808 3.750 ( 0.000 -3.783 -5.488) 6.666 3.973 ( 0.000 -0.423 -1.451) 1.511 4.460 ( 0.000 -1.935 -0.676) 2.049 4.505 ( -0.000 -1.539 2.289) 2.758 5.278 ( 0.000 -1.626 -4.415) 4.705 16.210 ( -0.000 4.242 1.348) 4.451 17.122 ( -0.000 0.720 0.319) 0.787 17.155 ( -0.000 2.716 1.516) 3.111 22.020 ( 0.000 -0.049 -0.046) 0.068 22.756 ( -0.000 2.572 1.274) 2.870 23.332 ( -0.000 14.351 -7.719) 16.295 24.269 ( 0.000 -2.390 -0.052) 2.391 24.679 ( -0.000 2.613 1.422) 2.975 25.803 ( 0.000 -2.300 -0.063) 2.301 25.816 ( 0.000 -1.604 0.076) 1.606 36.856 ( 0.000 -4.937 3.138) 5.850 46.111 ( 0.000 -7.296 1.172) 7.390 46.978 ( -0.000 13.112 -11.676) 17.558 53.647 ( 0.000 -4.877 1.353) 5.061 53.678 ( -0.000 2.476 -0.268) 2.491 ======================= Grid point 44 (24/144) ======================= q-point: ( 0.17 -0.03 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 4.698 19.881 7.277) 21.686 1.704 ( -0.008 24.333 9.090) 25.975 2.618 ( 17.441 28.487 8.479) 34.461 3.375 ( -12.610 -5.907 -0.226) 13.927 3.779 ( 3.876 -6.236 -1.608) 7.516 3.917 ( -4.130 -0.808 -0.289) 4.218 4.408 ( 0.063 -2.985 0.095) 2.987 4.505 ( 1.980 -0.214 -0.048) 1.992 5.243 ( 0.850 -2.945 -6.175) 6.894 16.323 ( 2.311 4.942 0.304) 5.464 17.148 ( 1.158 0.749 0.271) 1.405 17.214 ( 0.403 2.825 1.899) 3.428 22.016 ( -0.220 -0.223 -0.019) 0.314 22.902 ( 9.295 1.976 0.655) 9.525 23.544 ( -2.672 10.991 -2.551) 11.595 24.222 ( -0.444 -2.042 -0.697) 2.203 24.737 ( -0.109 3.213 1.092) 3.395 25.747 ( -0.883 -2.398 -0.150) 2.560 25.772 ( -1.271 -1.621 0.018) 2.060 36.744 ( -2.806 -3.848 1.210) 4.913 46.055 ( 8.432 -7.804 0.626) 11.506 47.075 ( -10.585 9.463 -6.789) 15.738 53.550 ( -1.066 -3.659 -0.369) 3.829 53.765 ( 3.482 1.773 -0.565) 3.948 ======================= Grid point 45 (25/144) ======================= q-point: ( 0.17 -0.03 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 702 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 2.742 16.770 2.972) 17.251 2.142 ( 1.731 18.875 9.510) 21.206 2.981 ( -7.336 -6.620 0.470) 9.893 3.468 ( 14.854 16.453 0.932) 22.186 3.661 ( -2.596 -2.129 -1.134) 3.544 3.807 ( -4.581 -2.047 4.170) 6.524 4.374 ( 2.202 -2.740 -0.829) 3.611 4.543 ( -0.038 1.554 -2.139) 2.644 5.197 ( 2.330 -5.108 -6.120) 8.305 16.471 ( 3.582 4.173 -0.477) 5.520 17.191 ( 1.670 0.779 0.216) 1.855 17.267 ( 0.201 1.912 1.809) 2.639 22.000 ( -0.745 -0.471 0.004) 0.882 23.140 ( 12.327 0.362 0.263) 12.335 23.656 ( -3.127 6.522 -0.123) 7.234 24.176 ( -0.097 -2.112 -0.599) 2.197 24.785 ( -0.932 2.723 0.548) 2.930 25.687 ( -1.296 -1.503 -0.183) 1.993 25.714 ( -1.989 -0.944 0.014) 2.202 36.610 ( -4.722 -2.243 1.019) 5.326 46.124 ( 11.685 -5.087 0.383) 12.750 46.984 ( -13.358 5.572 -4.131) 15.052 53.475 ( -0.795 -2.141 -0.598) 2.361 53.846 ( 2.707 0.111 -0.672) 2.792 ======================= Grid point 46 (26/144) ======================= q-point: ( 0.17 -0.03 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( -11.335 5.930 0.438) 12.800 2.500 ( 6.319 10.888 7.709) 14.762 2.905 ( 1.699 5.619 2.209) 6.272 3.409 ( -6.093 -6.027 -3.821) 9.384 3.645 ( -7.570 -0.609 6.618) 10.074 4.111 ( 14.145 9.236 -0.916) 16.919 4.383 ( 3.085 -1.385 -1.884) 3.871 4.551 ( -1.958 1.102 -3.212) 3.920 5.135 ( 2.405 -5.951 -4.249) 7.698 16.598 ( 3.103 1.967 -0.643) 3.730 17.236 ( 1.343 0.830 0.349) 1.617 17.291 ( -0.142 0.489 1.130) 1.239 21.976 ( -0.845 -0.309 0.016) 0.899 23.359 ( 10.242 -0.558 0.522) 10.271 23.674 ( -1.736 0.432 0.271) 1.809 24.144 ( 0.751 -1.858 -0.179) 2.012 24.804 ( -1.639 2.010 -0.037) 2.594 25.647 ( -1.286 -0.015 -0.082) 1.289 25.666 ( -1.921 -0.020 0.025) 1.921 36.496 ( -4.897 0.307 1.963) 5.284 46.300 ( 11.143 0.330 0.402) 11.155 46.793 ( -11.346 -0.624 -1.898) 11.520 53.439 ( -0.478 -0.540 -0.277) 0.772 53.874 ( 1.366 -0.961 -0.391) 1.715 ======================= Grid point 47 (27/144) ======================= q-point: ( 0.17 -0.03 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( -7.493 7.493 -0.151) 10.597 2.700 ( -0.531 0.531 8.781) 8.813 3.054 ( -4.916 4.916 0.134) 6.954 3.230 ( 1.544 -1.544 -4.556) 5.052 3.546 ( -4.847 4.847 8.793) 11.149 4.318 ( 3.377 -3.377 -0.978) 4.874 4.479 ( -2.693 2.693 -4.659) 6.018 4.495 ( 4.297 -4.297 -3.815) 7.175 5.090 ( 3.261 -3.261 -2.257) 5.134 16.649 ( 0.914 -0.914 -0.575) 1.415 17.263 ( -0.270 0.270 0.914) 0.991 17.288 ( 0.315 -0.315 0.241) 0.506 21.963 ( -0.320 0.320 0.018) 0.453 23.469 ( 3.112 -3.112 1.240) 4.572 23.643 ( 2.425 -2.425 -0.308) 3.443 24.134 ( 1.386 -1.386 0.034) 1.961 24.807 ( -1.810 1.810 -0.301) 2.577 25.637 ( -1.166 1.166 0.109) 1.653 25.646 ( -0.877 0.877 -0.089) 1.243 36.450 ( -3.120 3.120 2.550) 5.097 46.535 ( -0.271 0.271 -0.082) 0.392 46.553 ( 0.840 -0.840 -0.321) 1.230 53.430 ( -0.255 0.255 -0.089) 0.371 53.875 ( 1.049 -1.049 -0.210) 1.499 ======================= Grid point 53 (28/144) ======================= q-point: ( 0.17 -0.03 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -13.512 13.512 15.192) 24.413 0.910 ( -13.653 13.653 19.867) 27.704 1.465 ( -26.681 26.681 20.504) 42.944 3.580 ( 6.636 -6.636 -0.545) 9.401 3.930 ( -2.666 2.666 -3.501) 5.145 3.934 ( 0.380 -0.380 -3.886) 3.923 4.484 ( 0.528 -0.528 -1.394) 1.582 4.519 ( 0.165 -0.165 1.723) 1.739 5.298 ( 1.217 -1.217 -2.464) 3.006 16.169 ( -2.426 2.426 1.840) 3.893 17.121 ( -0.900 0.900 0.466) 1.355 17.122 ( -1.256 1.256 1.044) 2.060 22.021 ( -0.005 0.005 -0.116) 0.116 22.804 ( -5.189 5.189 1.403) 7.471 23.086 ( -8.650 8.650 -11.111) 16.526 24.299 ( 2.122 -2.122 0.396) 3.027 24.651 ( -1.103 1.103 1.572) 2.214 25.828 ( 1.184 -1.184 0.126) 1.679 25.830 ( 1.135 -1.135 -0.027) 1.605 36.913 ( 4.354 -4.354 4.745) 7.774 46.299 ( -1.213 1.213 0.914) 1.944 46.679 ( -5.748 5.748 -14.165) 16.332 53.651 ( -0.538 0.538 -0.347) 0.837 53.726 ( 1.937 -1.937 2.075) 3.436 ======================= Grid point 54 (29/144) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( -0.000 5.452 -0.008) 5.452 2.476 ( -0.000 3.680 -0.794) 3.764 3.271 ( 0.000 -3.744 1.193) 3.930 3.390 ( 0.000 -1.546 1.170) 1.939 3.651 ( -0.000 2.417 1.858) 3.049 4.138 ( -0.000 6.912 6.620) 9.570 4.332 ( 0.000 -0.192 -0.381) 0.426 4.472 ( 0.000 1.972 -3.945) 4.411 4.586 ( 0.000 -7.385 -6.866) 10.084 16.408 ( -0.000 0.820 -0.783) 1.134 17.157 ( -0.000 0.275 -0.213) 0.348 17.389 ( -0.000 0.284 1.210) 1.243 22.016 ( 0.000 -0.097 0.092) 0.134 22.902 ( -0.000 0.346 0.071) 0.353 23.795 ( -0.000 -0.029 0.393) 0.394 24.094 ( 0.000 -1.068 -0.384) 1.135 24.879 ( -0.000 0.773 0.020) 0.773 25.688 ( 0.000 -0.008 -0.152) 0.152 25.747 ( -0.000 0.018 -0.014) 0.023 36.680 ( 0.000 0.084 -0.316) 0.327 45.855 ( -0.000 0.234 0.285) 0.369 47.041 ( 0.000 -0.715 -3.588) 3.659 53.436 ( 0.000 -0.152 -0.304) 0.340 53.766 ( 0.000 -0.010 -0.139) 0.139 ======================= Grid point 55 (30/144) ======================= q-point: (-0.54 -0.04 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 2.217 -0.762 -9.262) 9.554 2.475 ( 3.154 -5.845 -6.407) 9.228 3.095 ( -4.638 1.674 3.963) 6.326 3.431 ( -1.991 0.240 4.418) 4.852 3.749 ( 7.772 -0.370 -0.304) 7.787 4.067 ( -5.302 -4.741 -5.190) 8.805 4.332 ( -0.726 -3.210 -4.914) 5.914 4.450 ( 1.210 1.337 2.159) 2.813 4.711 ( 3.316 9.040 1.116) 9.693 16.436 ( 2.099 -0.239 -2.207) 3.055 17.179 ( 1.377 0.573 -0.656) 1.629 17.369 ( -0.517 -1.799 0.526) 1.944 22.008 ( -0.500 -0.148 0.274) 0.589 22.972 ( 7.244 -0.382 -0.432) 7.267 23.694 ( -1.358 -8.630 0.388) 8.745 24.088 ( 0.636 -0.417 1.580) 1.754 24.873 ( -1.079 -0.098 -1.546) 1.888 25.698 ( -0.730 1.724 -0.122) 1.876 25.747 ( -1.199 1.107 -0.037) 1.632 36.699 ( -1.749 3.450 -0.160) 3.871 45.973 ( 6.741 5.003 -0.138) 8.395 46.927 ( -5.082 -5.892 -1.826) 7.992 53.456 ( -0.361 2.324 0.036) 2.352 53.769 ( 1.636 -1.402 -0.001) 2.154 ======================= Grid point 56 (31/144) ======================= q-point: (-0.54 -0.04 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( -2.011 -6.411 -8.503) 10.838 2.542 ( 10.115 -6.028 -12.785) 17.381 3.125 ( -0.906 2.341 5.445) 5.996 3.420 ( -3.592 6.359 2.340) 7.669 3.776 ( 5.405 -11.748 -12.844) 18.227 3.969 ( 2.890 -0.530 1.822) 3.457 4.237 ( -2.061 -1.986 1.582) 3.270 4.510 ( -2.156 4.182 -0.965) 4.803 4.896 ( 0.326 5.170 1.821) 5.491 16.466 ( 2.656 -1.660 -2.952) 4.303 17.229 ( 2.364 0.678 -0.776) 2.578 17.310 ( -0.689 -2.687 -0.153) 2.778 21.997 ( -0.513 0.141 0.409) 0.671 23.154 ( 11.841 -0.450 -0.121) 11.850 23.455 ( -0.611 -12.756 0.001) 12.771 24.094 ( 0.763 -0.499 2.572) 2.729 24.850 ( -1.078 0.275 -2.669) 2.892 25.719 ( -1.441 2.414 -0.105) 2.813 25.742 ( -2.110 1.659 -0.036) 2.684 36.729 ( -3.710 4.761 0.265) 6.042 46.272 ( 10.557 7.873 -0.486) 13.178 46.642 ( -8.080 -9.858 -0.509) 12.757 53.491 ( -1.645 2.873 0.252) 3.320 53.774 ( 2.379 -2.167 0.478) 3.253 ======================= Grid point 60 (32/144) ======================= q-point: ( 0.46 -0.04 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( -8.448 3.261 10.255) 13.681 2.368 ( -11.858 4.936 5.311) 13.899 3.137 ( 3.292 -8.473 -0.674) 9.115 3.517 ( -0.171 -1.666 -2.733) 3.205 3.655 ( -4.647 7.842 8.919) 12.753 3.951 ( -5.790 -0.729 3.891) 7.014 4.315 ( 0.799 -2.185 -1.507) 2.772 4.484 ( 1.050 1.075 -1.050) 1.834 4.803 ( 9.100 2.555 -8.374) 12.628 16.407 ( -1.726 2.286 0.854) 2.989 17.169 ( 0.077 1.398 0.393) 1.454 17.358 ( -2.300 -0.467 1.573) 2.826 22.011 ( 0.039 -0.496 -0.114) 0.511 22.962 ( -0.891 7.504 0.645) 7.584 23.697 ( -8.323 -1.466 -0.031) 8.451 24.122 ( 1.153 0.363 -1.971) 2.312 24.844 ( -1.589 -0.955 1.449) 2.354 25.698 ( 1.713 -0.728 -0.135) 1.866 25.746 ( 1.068 -1.190 0.031) 1.599 36.696 ( 3.327 -1.753 0.166) 3.764 45.966 ( 4.636 6.876 0.643) 8.318 46.948 ( -4.902 -5.503 -4.126) 8.446 53.461 ( 2.582 -0.422 -0.507) 2.665 53.772 ( -1.223 1.899 -0.360) 2.287 ======================= Grid point 61 (33/144) ======================= q-point: ( 0.46 -0.04 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( -9.891 2.208 11.269) 15.156 2.299 ( -10.991 10.457 13.273) 20.157 3.150 ( 6.167 -2.156 1.483) 6.699 3.433 ( -10.618 6.422 10.434) 16.212 3.579 ( -3.111 -3.110 -1.978) 4.823 3.988 ( 1.497 3.163 0.880) 3.608 4.289 ( 0.756 -2.005 -3.906) 4.455 4.513 ( 2.455 -1.714 -0.481) 3.033 4.969 ( 4.271 0.513 -6.183) 7.532 16.420 ( -2.766 3.285 1.949) 4.716 17.211 ( 0.315 2.421 1.041) 2.654 17.294 ( -2.997 -0.444 1.459) 3.362 22.003 ( 0.278 -0.556 -0.289) 0.686 23.148 ( -0.513 12.652 0.477) 12.671 23.455 ( -12.847 -1.194 -0.105) 12.902 24.144 ( 0.581 0.086 -2.638) 2.702 24.802 ( -0.872 -0.516 2.392) 2.598 25.719 ( 2.397 -1.429 -0.090) 2.792 25.741 ( 1.602 -2.076 0.079) 2.623 36.725 ( 4.738 -3.725 0.771) 6.076 46.265 ( 7.710 10.763 0.292) 13.243 46.663 ( -9.501 -8.673 -2.777) 13.161 53.499 ( 3.036 -1.764 -0.536) 3.552 53.788 ( -1.944 2.628 -1.023) 3.425 ======================= Grid point 64 (34/144) ======================= q-point: (-0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 0.000 -15.807 -18.233) 24.131 1.436 ( 0.000 -20.973 -13.537) 24.962 2.252 ( 0.000 -24.936 -29.145) 38.357 3.633 ( -0.000 2.173 6.995) 7.325 3.676 ( -0.000 3.675 0.471) 3.705 3.925 ( -0.000 -0.811 3.395) 3.491 4.443 ( -0.000 2.023 1.071) 2.289 4.520 ( -0.000 0.052 0.980) 0.982 5.204 ( -0.000 5.674 2.878) 6.362 16.249 ( 0.000 -3.087 -2.760) 4.141 17.134 ( 0.000 -0.478 -0.943) 1.057 17.191 ( 0.000 -3.295 -2.220) 3.973 22.018 ( -0.000 -0.018 0.182) 0.183 22.788 ( 0.000 -2.137 -2.015) 2.938 23.220 ( 0.000 -16.950 3.754) 17.361 24.240 ( -0.000 2.229 3.019) 3.753 24.719 ( 0.000 -2.204 -2.837) 3.592 25.802 ( -0.000 2.442 0.030) 2.442 25.818 ( -0.000 1.657 -0.127) 1.662 36.910 ( -0.000 6.589 -2.288) 6.975 46.140 ( -0.000 7.550 -1.781) 7.758 46.777 ( 0.000 -14.483 8.687) 16.889 53.660 ( -0.000 6.042 0.057) 6.042 53.672 ( 0.000 -2.496 0.367) 2.523 ======================= Grid point 65 (35/144) ======================= q-point: (-0.24 -0.04 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 9.944 -9.944 -20.065) 24.502 1.272 ( 13.383 -13.383 -18.721) 26.620 2.007 ( 14.932 -14.932 -34.738) 40.653 3.556 ( -5.985 5.985 2.552) 8.841 3.831 ( 0.095 -0.095 6.677) 6.678 3.875 ( 4.312 -4.312 2.492) 6.588 4.451 ( -1.515 1.515 2.003) 2.933 4.527 ( 1.336 -1.336 0.686) 2.010 5.270 ( -4.117 4.117 0.541) 5.847 16.219 ( 1.847 -1.847 -3.496) 4.364 17.139 ( 0.910 -0.910 -1.368) 1.878 17.148 ( 1.376 -1.376 -1.673) 2.566 22.018 ( 0.007 -0.007 0.258) 0.258 22.839 ( 4.880 -4.880 -2.163) 7.232 22.959 ( 8.506 -8.506 2.949) 12.386 24.265 ( -1.524 1.524 3.612) 4.206 24.695 ( 0.899 -0.899 -3.184) 3.429 25.830 ( -1.241 1.241 -0.036) 1.756 25.831 ( -1.183 1.183 -0.199) 1.685 36.983 ( -4.747 4.747 -2.553) 7.182 46.322 ( 0.719 -0.719 -1.524) 1.832 46.494 ( 5.667 -5.667 5.835) 9.913 53.645 ( 1.039 -1.039 0.342) 1.509 53.738 ( -3.155 3.155 0.535) 4.494 ======================= Grid point 67 (36/144) ======================= q-point: (-0.24 -0.04 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 15.713 3.420 -12.843) 20.580 1.903 ( 19.328 5.423 -11.247) 23.010 2.854 ( 22.853 10.626 -15.966) 29.834 3.374 ( -4.117 -10.712 -0.378) 11.482 3.720 ( -4.101 2.052 4.692) 6.561 3.916 ( -1.365 0.735 -0.059) 1.551 4.387 ( -2.150 -1.044 2.242) 3.277 4.514 ( -1.419 0.823 -0.585) 1.742 5.101 ( -4.794 0.371 8.021) 9.352 16.335 ( 3.683 2.206 -1.149) 4.444 17.157 ( 0.349 1.400 -0.641) 1.578 17.259 ( 3.329 0.062 -2.565) 4.203 22.015 ( -0.130 -0.270 0.109) 0.319 22.919 ( 1.660 8.793 -1.095) 9.015 23.499 ( 13.234 -1.558 1.892) 13.459 24.195 ( -1.907 -0.315 2.209) 2.935 24.766 ( 2.666 -0.245 -2.037) 3.364 25.744 ( -2.527 -0.858 0.191) 2.676 25.772 ( -1.653 -1.289 -0.059) 2.097 36.768 ( -5.045 -2.614 -1.211) 5.810 46.070 ( -7.752 7.705 -0.975) 10.973 46.928 ( 9.855 -7.919 7.887) 14.901 53.541 ( -4.174 -1.301 0.604) 4.413 53.752 ( 1.955 2.869 0.775) 3.557 ======================= Grid point 68 (37/144) ======================= q-point: (-0.24 -0.04 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 702 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 13.122 1.335 -6.989) 14.927 2.333 ( 14.770 4.546 -9.752) 18.273 2.999 ( -5.914 -5.200 -1.571) 8.030 3.497 ( 4.642 4.458 -1.150) 6.538 3.658 ( 6.331 2.939 -2.197) 7.318 3.895 ( -0.466 -1.420 -4.655) 4.889 4.334 ( -1.931 0.082 3.366) 3.881 4.504 ( -0.097 -0.475 1.704) 1.772 5.045 ( -4.929 3.417 9.323) 11.086 16.463 ( 3.228 3.831 0.212) 5.014 17.197 ( 0.320 2.018 -0.384) 2.079 17.308 ( 2.098 -0.481 -2.314) 3.160 22.000 ( -0.375 -0.801 0.039) 0.885 23.146 ( 0.323 12.188 -0.425) 12.200 23.656 ( 7.338 -2.669 -0.088) 7.808 24.159 ( -1.687 0.166 1.252) 2.107 24.800 ( 2.058 -1.130 -0.972) 2.541 25.683 ( -1.539 -1.217 0.235) 1.976 25.715 ( -0.943 -1.970 -0.036) 2.184 36.633 ( -2.539 -3.688 -1.222) 4.641 46.134 ( -4.799 11.362 -0.540) 12.346 46.890 ( 5.486 -10.582 5.231) 13.016 53.462 ( -1.999 -0.709 0.732) 2.244 53.830 ( 0.464 2.556 0.896) 2.748 ======================= Grid point 69 (38/144) ======================= q-point: (-0.24 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 3.879 -11.704 -0.832) 12.358 2.662 ( 8.004 8.943 -8.071) 14.463 2.973 ( 5.920 0.928 -4.913) 7.749 3.348 ( -8.734 -3.624 2.384) 9.752 3.770 ( 2.234 -6.716 -6.068) 9.323 4.101 ( 7.305 10.672 -0.169) 12.934 4.320 ( -0.355 0.617 4.416) 4.473 4.479 ( -1.710 -0.782 4.222) 4.621 5.035 ( -3.939 4.073 5.747) 8.071 16.584 ( 1.285 3.761 0.732) 4.041 17.243 ( 0.636 1.822 -0.303) 1.954 17.317 ( 0.364 -1.036 -1.471) 1.836 21.976 ( -0.218 -0.913 -0.023) 0.939 23.371 ( -0.330 10.785 -0.670) 10.811 23.680 ( 0.379 -2.157 -0.345) 2.217 24.139 ( -1.361 0.848 0.245) 1.623 24.804 ( 1.369 -1.659 0.050) 2.151 25.645 ( 0.012 -1.120 0.101) 1.125 25.667 ( -0.033 -1.948 -0.036) 1.948 36.540 ( 0.202 -3.587 -2.422) 4.333 46.309 ( 0.210 11.100 -0.510) 11.114 46.749 ( -0.411 -9.049 2.385) 9.367 53.433 ( -0.290 -0.348 0.344) 0.569 53.865 ( -0.695 1.520 0.450) 1.731 ======================= Grid point 70 (39/144) ======================= q-point: (-0.24 -0.04 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 6.996 -6.996 0.372) 9.901 2.904 ( -0.098 0.098 -10.844) 10.845 3.068 ( 4.713 -4.713 -2.563) 7.140 3.153 ( -5.766 5.766 3.873) 9.027 3.715 ( 7.298 -7.298 -8.221) 13.195 4.278 ( -3.208 3.208 4.103) 6.118 4.381 ( 0.751 -0.751 4.036) 4.173 4.399 ( -3.439 3.439 6.042) 7.756 5.038 ( -2.879 2.879 2.851) 4.970 16.635 ( -1.644 1.644 0.760) 2.446 17.284 ( 0.407 -0.407 -1.125) 1.263 17.292 ( -0.360 0.360 -0.143) 0.529 21.964 ( 0.403 -0.403 -0.048) 0.571 23.500 ( -3.295 3.295 -1.958) 5.054 23.632 ( -2.278 2.278 0.843) 3.329 24.135 ( -1.129 1.129 -0.185) 1.607 24.799 ( 1.460 -1.460 0.493) 2.123 25.640 ( 1.148 -1.148 -0.178) 1.633 25.643 ( 0.828 -0.828 0.148) 1.181 36.507 ( 2.392 -2.392 -3.147) 4.620 46.534 ( -0.357 0.357 -0.064) 0.509 46.545 ( -1.253 1.253 0.563) 1.859 53.428 ( 0.317 -0.317 0.133) 0.468 53.871 ( -1.066 1.066 0.139) 1.514 ======================= Grid point 76 (40/144) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( -0.000 24.664 0.000) 24.664 0.583 ( -0.000 30.265 0.000) 30.265 0.827 ( -0.000 42.571 0.000) 42.571 3.732 ( 0.000 -1.870 -0.000) 1.870 3.909 ( 0.000 -3.501 -0.000) 3.501 3.989 ( 0.000 -0.455 -0.000) 0.455 4.492 ( 0.000 -0.716 -0.000) 0.716 4.496 ( 0.000 -1.112 -0.000) 1.112 5.333 ( -0.000 0.136 0.000) 0.136 16.126 ( -0.000 2.692 0.000) 2.692 17.102 ( -0.000 1.449 0.000) 1.449 17.110 ( -0.000 0.398 0.000) 0.398 22.021 ( 0.000 -0.036 -0.000) 0.036 22.700 ( -0.000 1.621 0.000) 1.621 23.281 ( -0.000 5.921 0.000) 5.921 24.278 ( 0.000 -0.620 -0.000) 0.620 24.626 ( -0.000 1.403 0.000) 1.403 25.839 ( 0.000 -1.351 -0.000) 1.351 25.841 ( 0.000 -0.955 -0.000) 0.955 36.869 ( 0.000 -1.940 -0.000) 1.940 46.216 ( 0.000 -4.569 -0.000) 4.569 46.988 ( -0.000 5.012 0.000) 5.012 53.641 ( -0.000 1.587 0.000) 1.587 53.675 ( 0.000 -1.748 -0.000) 1.748 ======================= Grid point 77 (41/144) ======================= q-point: ( 0.05 -0.05 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 9.768 21.480 0.000) 23.597 1.089 ( 0.692 27.053 0.000) 27.061 1.923 ( 25.808 33.873 0.000) 42.584 3.483 ( -11.973 -4.900 -0.000) 12.937 3.914 ( 2.880 -5.426 0.000) 6.143 3.942 ( -3.512 -1.616 -0.000) 3.866 4.455 ( 0.581 -2.469 -0.000) 2.537 4.504 ( 1.047 0.389 0.000) 1.117 5.334 ( 0.448 -0.538 0.000) 0.700 16.222 ( 2.532 4.627 0.000) 5.275 17.130 ( 1.057 0.740 0.000) 1.291 17.148 ( 0.762 2.286 0.000) 2.410 22.020 ( -0.024 -0.157 -0.000) 0.159 22.856 ( 10.374 2.263 0.000) 10.618 23.384 ( -3.698 9.466 -0.000) 10.163 24.255 ( -0.517 -1.183 -0.000) 1.291 24.671 ( 0.601 2.411 0.000) 2.485 25.794 ( -1.018 -2.179 -0.000) 2.405 25.803 ( -1.245 -1.619 -0.000) 2.042 36.795 ( -2.412 -3.296 -0.000) 4.084 46.208 ( 9.705 -7.947 0.000) 12.543 46.969 ( -12.722 8.628 -0.000) 15.372 53.615 ( -1.306 -2.898 -0.000) 3.179 53.733 ( 4.211 2.221 0.000) 4.760 ======================= Grid point 78 (42/144) ======================= q-point: ( 0.05 -0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 5.251 19.800 0.000) 20.484 1.639 ( 9.719 19.521 0.000) 21.806 2.979 ( 23.086 22.306 0.000) 32.101 3.150 ( -9.278 -3.612 -0.000) 9.956 3.754 ( -7.095 -4.162 -0.000) 8.226 3.840 ( -2.240 -4.822 -0.000) 5.316 4.434 ( 2.635 -2.805 0.000) 3.849 4.533 ( -0.514 1.621 -0.000) 1.701 5.325 ( 1.017 -2.054 0.000) 2.291 16.382 ( 3.982 5.090 0.000) 6.462 17.172 ( 1.549 0.855 0.000) 1.770 17.210 ( 0.935 2.237 0.000) 2.424 22.010 ( -0.521 -0.478 -0.000) 0.708 23.128 ( 13.774 0.912 0.000) 13.804 23.498 ( -3.961 9.786 -0.000) 10.557 24.217 ( -0.669 -1.526 -0.000) 1.666 24.728 ( 0.319 2.403 0.000) 2.424 25.726 ( -1.446 -2.215 -0.000) 2.645 25.739 ( -2.070 -1.574 -0.000) 2.601 36.658 ( -4.562 -3.747 -0.000) 5.903 46.261 ( 12.348 -8.632 0.000) 15.066 46.874 ( -14.805 9.223 -0.000) 17.443 53.530 ( -1.532 -2.739 -0.000) 3.138 53.843 ( 3.229 1.167 0.000) 3.434 ======================= Grid point 79 (43/144) ======================= q-point: ( 0.05 -0.05 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( -2.548 10.480 0.000) 10.786 2.161 ( 9.978 14.781 0.000) 17.834 2.859 ( -3.554 -2.592 -0.000) 4.399 3.532 ( -7.502 -3.874 -0.000) 8.444 3.641 ( -4.728 -3.970 -0.000) 6.174 3.866 ( 18.059 15.939 0.000) 24.087 4.442 ( 3.352 -2.654 0.000) 4.275 4.542 ( -2.164 2.298 -0.000) 3.156 5.283 ( 0.373 -4.112 -0.000) 4.129 16.546 ( 3.715 3.803 0.000) 5.317 17.216 ( 1.286 0.837 0.000) 1.534 17.261 ( 0.735 1.347 0.000) 1.535 21.985 ( -0.837 -0.616 -0.000) 1.039 23.373 ( 11.336 -1.367 0.000) 11.418 23.598 ( -2.571 7.142 -0.000) 7.591 24.178 ( -0.218 -1.443 -0.000) 1.459 24.767 ( -0.459 1.720 -0.000) 1.780 25.662 ( -1.413 -1.397 -0.000) 1.987 25.675 ( -1.943 -0.870 -0.000) 2.129 36.498 ( -5.129 -2.616 -0.000) 5.757 46.350 ( 11.337 -5.703 0.000) 12.691 46.757 ( -12.617 5.937 -0.000) 13.944 53.464 ( -1.009 -1.564 -0.000) 1.862 53.891 ( 1.213 -0.307 0.000) 1.251 ======================= Grid point 80 (44/144) ======================= q-point: ( 0.05 -0.05 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( -7.529 2.816 -0.000) 8.038 2.539 ( 5.518 7.087 0.000) 8.982 2.932 ( 2.630 6.203 0.000) 6.737 3.321 ( -6.281 -3.233 -0.000) 7.064 3.440 ( -5.403 -2.842 -0.000) 6.105 4.340 ( 7.122 3.260 0.000) 7.832 4.465 ( 0.990 1.172 0.000) 1.534 4.570 ( 2.697 1.326 0.000) 3.006 5.189 ( -0.366 -4.413 -0.000) 4.428 16.649 ( 1.739 1.175 0.000) 2.099 17.247 ( 0.385 0.500 0.000) 0.631 17.287 ( 0.411 0.243 0.000) 0.478 21.962 ( -0.519 -0.189 -0.000) 0.553 23.490 ( 3.753 -1.129 0.000) 3.919 23.668 ( 1.375 0.987 0.000) 1.693 24.157 ( 0.480 -1.009 0.000) 1.117 24.779 ( -0.969 1.192 -0.000) 1.536 25.624 ( -1.068 -0.021 -0.000) 1.068 25.638 ( -0.945 -0.021 -0.000) 0.945 36.389 ( -3.385 0.182 -0.000) 3.390 46.472 ( 6.583 0.368 0.000) 6.594 46.621 ( -6.927 -0.386 -0.000) 6.938 53.433 ( -0.370 -0.381 -0.000) 0.531 53.893 ( 0.427 -0.659 0.000) 0.785 ======================= Grid point 86 (45/144) ======================= q-point: ( 0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -0.000 15.157 7.399) 16.867 2.221 ( -0.000 17.936 3.825) 18.339 3.182 ( -0.000 16.745 11.838) 20.507 3.469 ( 0.000 -6.688 0.455) 6.703 3.494 ( 0.000 -3.312 0.558) 3.359 3.951 ( -0.000 3.401 -2.126) 4.011 4.365 ( 0.000 -1.584 -1.042) 1.896 4.467 ( 0.000 -0.912 0.764) 1.190 4.973 ( 0.000 -7.707 -10.704) 13.190 16.381 ( -0.000 3.274 -0.406) 3.299 17.152 ( -0.000 0.548 0.006) 0.548 17.316 ( -0.000 2.504 3.031) 3.932 22.016 ( 0.000 -0.125 0.056) 0.137 22.873 ( -0.000 1.881 0.772) 2.033 23.716 ( -0.000 7.267 -0.494) 7.284 24.156 ( 0.000 -2.390 -1.732) 2.952 24.828 ( -0.000 3.011 1.218) 3.248 25.710 ( 0.000 -1.706 -0.317) 1.735 25.758 ( 0.000 -1.062 0.006) 1.062 36.715 ( 0.000 -2.869 -0.071) 2.870 45.880 ( 0.000 -4.154 1.029) 4.279 47.140 ( 0.000 4.020 -9.052) 9.905 53.479 ( 0.000 -2.967 -0.827) 3.080 53.757 ( -0.000 1.405 -0.325) 1.442 ======================= Grid point 87 (46/144) ======================= q-point: ( 0.34 -0.06 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 2.192 13.254 2.293) 13.628 2.544 ( 2.565 10.126 -0.386) 10.453 3.040 ( -10.523 -4.567 2.325) 11.704 3.462 ( 2.094 -6.137 0.364) 6.495 3.651 ( 7.338 7.599 4.193) 11.365 3.998 ( -3.851 5.263 3.037) 7.194 4.343 ( -0.933 1.566 0.010) 1.823 4.500 ( 1.229 1.040 -1.631) 2.292 4.841 ( 3.597 -8.095 -11.358) 14.404 16.456 ( 2.140 2.195 -1.766) 3.538 17.176 ( 1.170 0.750 -0.381) 1.441 17.345 ( -0.330 0.729 2.711) 2.827 22.008 ( -0.530 -0.276 0.174) 0.622 22.970 ( 7.098 0.771 0.186) 7.143 23.767 ( -1.577 -0.348 0.689) 1.756 24.110 ( 0.465 -2.565 -0.612) 2.678 24.867 ( -1.167 2.122 0.037) 2.421 25.686 ( -0.708 -0.022 -0.323) 0.778 25.736 ( -1.176 0.043 -0.013) 1.177 36.668 ( -2.212 0.278 -0.189) 2.237 45.913 ( 6.853 0.565 0.619) 6.904 47.095 ( -6.395 -1.765 -7.224) 9.808 53.444 ( -0.195 -0.415 -0.635) 0.783 53.789 ( 1.757 -0.248 -0.408) 1.821 ======================= Grid point 88 (47/144) ======================= q-point: ( 0.34 -0.06 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 702 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -10.345 -0.469 -2.279) 10.603 2.655 ( 6.294 6.407 -0.527) 8.997 3.031 ( 3.766 2.272 4.283) 6.139 3.333 ( -5.718 -0.620 -3.461) 6.712 3.839 ( 4.102 0.491 4.843) 6.366 4.034 ( 2.394 1.226 0.472) 2.731 4.344 ( -2.661 -1.271 0.640) 3.017 4.494 ( -2.104 1.530 -8.390) 8.784 4.859 ( 6.320 -1.532 -3.887) 7.576 16.532 ( 2.913 0.300 -2.402) 3.788 17.222 ( 1.900 0.958 -0.345) 2.156 17.331 ( -0.828 -0.981 1.736) 2.159 21.990 ( -0.746 -0.125 0.257) 0.799 23.156 ( 11.033 0.069 0.226) 11.036 23.651 ( -1.800 -7.705 0.610) 7.936 24.085 ( 1.283 -1.886 0.740) 2.398 24.870 ( -1.900 1.559 -1.187) 2.729 25.683 ( -1.205 1.551 -0.220) 1.976 25.716 ( -2.037 1.013 0.010) 2.275 36.642 ( -3.751 2.978 0.867) 4.867 46.146 ( 10.958 5.355 0.134) 12.197 46.854 ( -9.163 -7.250 -3.971) 12.341 53.449 ( -0.596 1.378 -0.181) 1.512 53.808 ( 2.070 -1.568 -0.253) 2.609 ======================= Grid point 90 (48/144) ======================= q-point: (-0.66 -0.06 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( -4.254 4.254 -2.669) 6.582 2.920 ( -0.851 0.851 11.259) 11.323 2.944 ( 5.655 -5.655 -11.462) 13.977 3.315 ( -7.688 7.688 -0.871) 10.907 3.871 ( 0.785 -0.785 10.584) 10.642 4.111 ( 3.664 -3.664 -8.211) 9.709 4.244 ( 3.843 -3.843 -2.101) 5.826 4.502 ( -4.884 4.884 -6.252) 9.316 4.919 ( 2.419 -2.419 -0.981) 3.559 16.565 ( 1.833 -1.833 -2.531) 3.623 17.273 ( 0.658 -0.658 -0.071) 0.933 17.290 ( 0.188 -0.188 1.014) 1.048 21.981 ( -0.387 0.387 0.292) 0.621 23.330 ( 5.396 -5.396 1.273) 7.736 23.489 ( 5.336 -5.336 -0.458) 7.561 24.080 ( 1.597 -1.597 1.253) 2.583 24.865 ( -1.793 1.793 -1.721) 3.064 25.692 ( -1.719 1.719 -0.229) 2.441 25.700 ( -1.929 1.929 0.094) 2.730 36.635 ( -4.179 4.179 1.538) 6.107 46.487 ( 1.614 -1.614 -1.440) 2.699 46.513 ( 0.756 -0.756 -1.001) 1.465 53.459 ( -1.426 1.426 0.043) 2.018 53.812 ( 2.014 -2.014 -0.070) 2.849 ======================= Grid point 96 (49/144) ======================= q-point: ( 0.34 -0.06 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -11.341 11.341 14.365) 21.531 1.767 ( -12.595 12.595 17.524) 24.988 2.746 ( -21.528 21.528 16.607) 34.680 3.296 ( 7.581 -7.581 0.163) 10.723 3.747 ( 4.083 -4.083 -5.611) 8.052 3.973 ( -0.472 0.472 1.384) 1.537 4.401 ( 0.979 -0.979 -4.690) 4.890 4.533 ( 1.041 -1.041 1.591) 2.168 5.153 ( 1.618 -1.618 -6.795) 7.170 16.322 ( -3.451 3.451 1.854) 5.221 17.181 ( -1.221 1.221 1.346) 2.190 17.211 ( -1.751 1.751 1.801) 3.062 22.014 ( 0.270 -0.270 -0.211) 0.436 23.084 ( -7.496 7.496 1.145) 10.662 23.253 ( -6.478 6.478 -2.417) 9.474 24.211 ( 1.171 -1.171 -2.346) 2.872 24.736 ( -1.054 1.054 2.369) 2.799 25.766 ( 1.965 -1.965 -0.202) 2.786 25.771 ( 1.849 -1.849 0.181) 2.621 36.794 ( 4.891 -4.891 1.980) 7.194 46.366 ( -1.569 1.569 0.426) 2.259 46.600 ( -0.381 0.381 -5.953) 5.978 53.570 ( 3.065 -3.065 -0.433) 4.356 53.769 ( -2.659 2.659 -1.465) 4.035 ======================= Grid point 98 (50/144) ======================= q-point: (-0.36 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 0.000 -10.226 -16.740) 19.616 2.029 ( 0.000 -16.315 -11.144) 19.757 3.107 ( 0.000 -13.943 -13.880) 19.674 3.509 ( 0.000 -3.198 0.738) 3.282 3.570 ( -0.000 5.238 1.935) 5.584 3.889 ( 0.000 -1.257 0.124) 1.263 4.382 ( -0.000 2.098 0.927) 2.293 4.472 ( -0.000 0.868 3.048) 3.169 4.985 ( -0.000 10.165 4.364) 11.062 16.349 ( 0.000 -1.983 -2.564) 3.241 17.156 ( 0.000 0.064 -0.888) 0.890 17.303 ( 0.000 -3.674 -1.872) 4.123 22.015 ( -0.000 -0.118 0.268) 0.293 22.859 ( 0.000 -1.693 -1.457) 2.233 23.486 ( 0.000 -14.585 0.867) 14.611 24.142 ( -0.000 1.225 3.414) 3.627 24.817 ( 0.000 -1.944 -2.899) 3.491 25.750 ( -0.000 2.716 0.062) 2.717 25.787 ( -0.000 1.765 -0.082) 1.766 36.808 ( -0.000 6.173 -0.435) 6.188 46.019 ( -0.000 7.698 -1.218) 7.794 46.869 ( 0.000 -9.280 5.041) 10.561 53.542 ( -0.000 5.011 0.718) 5.062 53.715 ( 0.000 -2.406 0.195) 2.414 ======================= Grid point 99 (51/144) ======================= q-point: (-0.36 -0.06 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 3.503 -13.214 -17.226) 21.992 1.871 ( 9.831 -13.208 -17.096) 23.735 2.902 ( 8.365 -13.584 -28.164) 32.368 3.403 ( -6.201 1.742 4.831) 8.052 3.670 ( -0.627 3.031 5.803) 6.577 3.898 ( 3.990 -2.501 2.498) 5.330 4.369 ( -3.434 1.961 2.822) 4.858 4.525 ( 2.485 -0.062 1.124) 2.728 5.134 ( -3.600 8.063 1.607) 8.975 16.328 ( 1.519 -1.976 -3.750) 4.503 17.173 ( 1.713 -0.026 -1.357) 2.186 17.232 ( 0.140 -3.454 -1.764) 3.881 22.011 ( -0.101 -0.028 0.412) 0.425 22.917 ( 8.882 -1.285 -1.526) 9.104 23.184 ( 0.336 -15.477 0.553) 15.491 24.162 ( -0.331 0.981 4.290) 4.413 24.785 ( 0.100 -1.138 -3.889) 4.053 25.792 ( -1.017 2.526 -0.025) 2.723 25.807 ( -1.370 1.681 -0.143) 2.173 36.904 ( -3.307 6.335 -0.710) 7.181 46.246 ( 7.104 8.024 -1.033) 10.766 46.605 ( -5.498 -11.296 3.281) 12.984 53.617 ( -2.461 4.330 0.621) 5.019 53.696 ( 2.252 -1.885 0.868) 3.062 ======================= Grid point 103 (52/144) ======================= q-point: (-0.36 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( 3.880 -6.126 -1.593) 7.424 2.576 ( 1.737 6.071 0.078) 6.315 3.016 ( 2.293 2.419 -2.277) 4.037 3.398 ( -4.128 -5.097 0.439) 6.574 3.860 ( 2.015 4.850 -3.161) 6.130 4.041 ( 2.757 0.071 -1.099) 2.969 4.304 ( 3.525 -1.553 -1.602) 4.172 4.412 ( -3.864 -2.890 4.808) 6.811 4.812 ( -2.177 8.407 4.026) 9.572 16.493 ( 0.635 3.964 0.554) 4.052 17.205 ( 0.255 2.144 0.051) 2.160 17.367 ( 0.230 -1.227 -0.950) 1.569 21.995 ( -0.097 -0.946 -0.046) 0.952 23.157 ( 0.110 11.444 -0.142) 11.446 23.736 ( 0.029 -2.621 -0.296) 2.638 24.117 ( -0.759 0.989 0.208) 1.264 24.837 ( 0.650 -1.819 0.010) 1.931 25.664 ( -0.006 -1.045 0.105) 1.050 25.706 ( 0.006 -1.910 -0.012) 1.911 36.624 ( 0.083 -2.509 -0.418) 2.545 46.098 ( 0.129 11.047 -0.254) 11.051 46.862 ( -0.343 -7.756 2.212) 8.072 53.432 ( -0.107 -0.183 0.217) 0.304 53.822 ( -0.222 2.157 0.216) 2.179 ======================= Grid point 104 (53/144) ======================= q-point: ( 0.64 -0.06 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 0.976 -9.649 2.065) 9.916 2.810 ( 0.892 12.570 3.808) 13.165 3.088 ( -2.721 -3.128 3.991) 5.754 3.262 ( 1.913 -2.222 -9.402) 9.848 3.938 ( 5.362 -3.431 -1.197) 6.477 4.067 ( -5.208 6.155 6.519) 10.368 4.279 ( -3.578 -1.196 2.519) 4.536 4.360 ( 2.162 -0.538 -1.256) 2.558 4.932 ( -0.641 4.863 0.273) 4.912 16.562 ( -1.581 3.699 1.229) 4.206 17.258 ( 0.862 2.223 0.279) 2.401 17.326 ( -1.304 -1.555 -0.338) 2.058 21.978 ( 0.291 -0.830 -0.170) 0.896 23.382 ( 0.101 11.104 -0.587) 11.120 23.619 ( -6.728 -1.816 0.254) 6.973 24.124 ( -0.689 1.028 -0.889) 1.524 24.814 ( 0.689 -1.557 1.006) 1.977 25.658 ( 1.340 -1.080 0.076) 1.722 25.676 ( 0.869 -2.058 -0.047) 2.234 36.598 ( 2.281 -2.842 -0.854) 3.743 46.362 ( 4.537 10.882 0.089) 11.790 46.650 ( -6.396 -7.311 0.699) 9.739 53.436 ( 0.902 -0.580 -0.001) 1.072 53.846 ( -1.121 1.740 -0.270) 2.087 ======================= Grid point 108 (54/144) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 0.000 -24.648) 24.648 0.464 ( 0.000 0.000 -24.648) 24.648 0.866 ( 0.000 0.000 -46.057) 46.057 3.750 ( -0.000 -0.000 0.026) 0.026 3.750 ( -0.000 -0.000 0.026) 0.026 3.893 ( -0.000 -0.000 5.268) 5.268 4.501 ( -0.000 -0.000 0.573) 0.573 4.501 ( -0.000 -0.000 0.573) 0.573 5.365 ( 0.000 0.000 -0.464) 0.464 16.121 ( 0.000 0.000 -2.322) 2.322 17.096 ( 0.000 0.000 -0.912) 0.912 17.096 ( 0.000 0.000 -0.912) 0.912 22.021 ( -0.000 -0.000 0.096) 0.096 22.701 ( 0.000 0.000 -1.640) 1.640 22.701 ( 0.000 0.000 -1.640) 1.640 24.380 ( -0.000 -0.000 2.926) 2.926 24.628 ( 0.000 0.000 -1.701) 1.701 25.851 ( 0.000 0.000 -0.124) 0.124 25.851 ( 0.000 0.000 -0.124) 0.124 37.077 ( 0.000 0.000 -1.001) 1.001 46.275 ( 0.000 0.000 -1.378) 1.378 46.275 ( 0.000 0.000 -1.378) 1.378 53.622 ( -0.000 -0.000 0.286) 0.286 53.864 ( -0.000 -0.000 1.078) 1.078 ======================= Grid point 110 (55/144) ======================= q-point: (-0.07 -0.07 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 13.809 13.809 -9.500) 21.717 1.450 ( 14.440 14.440 -14.578) 25.091 2.524 ( 27.092 27.092 -7.211) 38.987 3.291 ( -8.412 -8.412 -0.259) 11.899 3.822 ( -4.914 -4.914 2.530) 7.395 3.938 ( -1.780 -1.780 -1.900) 3.154 4.478 ( 0.034 0.034 3.167) 3.167 4.493 ( -0.703 -0.703 -2.142) 2.362 5.281 ( -0.049 -0.049 5.907) 5.907 16.297 ( 4.129 4.129 -0.818) 5.897 17.161 ( 1.172 1.172 -0.749) 1.819 17.182 ( 1.738 1.738 -1.224) 2.746 22.016 ( -0.295 -0.295 0.091) 0.427 23.065 ( 7.967 7.967 -0.806) 11.295 23.315 ( 4.400 4.400 3.616) 7.198 24.238 ( -1.274 -1.274 0.553) 1.884 24.702 ( 1.408 1.408 -1.211) 2.331 25.768 ( -1.833 -1.833 -0.119) 2.596 25.770 ( -1.891 -1.891 0.172) 2.680 36.754 ( -4.310 -4.310 -1.976) 6.408 46.361 ( 1.972 1.972 -0.088) 2.790 46.716 ( -1.583 -1.583 5.576) 6.008 53.577 ( -2.580 -2.580 0.292) 3.660 53.794 ( 2.812 2.812 1.061) 4.115 ======================= Grid point 111 (56/144) ======================= q-point: (-0.07 -0.07 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 8.621 8.621 -5.489) 13.371 1.988 ( 13.502 13.502 -10.843) 21.959 2.973 ( -7.126 -7.126 -1.378) 10.171 3.461 ( 20.907 20.907 -1.542) 29.607 3.614 ( -5.509 -5.509 1.176) 7.879 3.811 ( -4.181 -4.181 -3.727) 6.990 4.468 ( -0.657 -0.657 4.086) 4.190 4.487 ( 0.428 0.428 -0.614) 0.862 5.272 ( -0.651 -0.651 5.890) 5.961 16.465 ( 4.403 4.403 -0.076) 6.227 17.206 ( 1.135 1.135 -0.814) 1.800 17.243 ( 1.378 1.378 -1.080) 2.228 21.997 ( -0.692 -0.692 0.059) 0.981 23.369 ( 7.462 7.462 -0.134) 10.554 23.448 ( 2.591 2.591 0.229) 3.671 24.196 ( -0.939 -0.939 0.614) 1.462 24.747 ( 0.869 0.869 -0.695) 1.412 25.696 ( -1.876 -1.876 0.182) 2.659 25.698 ( -1.681 -1.681 -0.078) 2.379 36.585 ( -4.335 -4.335 -1.656) 6.350 46.439 ( 1.985 1.985 0.162) 2.812 46.641 ( -1.865 -1.865 2.446) 3.597 53.491 ( -1.814 -1.814 0.626) 2.640 53.875 ( 1.286 1.286 0.923) 2.040 ======================= Grid point 112 (57/144) ======================= q-point: (-0.07 -0.07 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( -1.708 -1.708 -1.396) 2.790 2.455 ( 10.406 10.406 -9.267) 17.391 2.868 ( 1.986 1.986 -2.097) 3.505 3.416 ( -4.835 -4.835 -1.001) 6.911 3.559 ( -6.127 -6.127 -3.013) 9.174 4.164 ( 12.913 12.913 1.260) 18.305 4.434 ( -0.911 -0.911 4.292) 4.481 4.521 ( 1.341 1.341 0.644) 2.003 5.219 ( -2.118 -2.118 4.306) 5.245 16.610 ( 2.884 2.884 0.009) 4.079 17.243 ( 0.702 0.702 -0.739) 1.238 17.282 ( 0.654 0.654 -0.583) 1.094 21.970 ( -0.631 -0.631 0.048) 0.893 23.514 ( 0.978 0.978 -1.047) 1.734 23.601 ( 4.389 4.389 0.310) 6.215 24.169 ( -0.446 -0.446 0.287) 0.694 24.767 ( 0.211 0.211 -0.187) 0.352 25.636 ( -1.134 -1.134 0.002) 1.604 25.647 ( -0.933 -0.933 -0.005) 1.320 36.444 ( -2.813 -2.813 -2.626) 4.767 46.503 ( 1.234 1.234 -0.254) 1.764 46.587 ( -0.931 -0.931 0.673) 1.478 53.442 ( -0.788 -0.788 0.335) 1.164 53.897 ( 0.052 0.052 0.415) 0.421 ======================= Grid point 113 (58/144) ======================= q-point: (-0.07 -0.07 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 0.000 0.000 -0.272) 0.272 2.690 ( 0.000 0.000 -9.396) 9.396 2.963 ( 0.000 0.000 -0.022) 0.022 3.292 ( 0.000 0.000 -3.717) 3.717 3.404 ( 0.000 0.000 -2.161) 2.161 4.405 ( 0.000 0.000 0.134) 0.134 4.414 ( 0.000 0.000 4.309) 4.309 4.580 ( 0.000 0.000 4.329) 4.329 5.156 ( 0.000 0.000 2.492) 2.492 16.668 ( 0.000 0.000 -0.119) 0.119 17.256 ( 0.000 0.000 -0.688) 0.688 17.294 ( 0.000 0.000 -0.266) 0.266 21.957 ( 0.000 0.000 0.048) 0.048 23.531 ( 0.000 0.000 -1.369) 1.369 23.687 ( 0.000 0.000 0.441) 0.441 24.161 ( 0.000 0.000 0.124) 0.124 24.769 ( 0.000 0.000 0.040) 0.040 25.614 ( 0.000 0.000 -0.119) 0.119 25.629 ( 0.000 0.000 0.036) 0.036 36.388 ( 0.000 0.000 -3.232) 3.232 46.527 ( 0.000 0.000 -0.558) 0.558 46.570 ( 0.000 0.000 -0.071) 0.071 53.427 ( 0.000 0.000 0.153) 0.153 53.895 ( 0.000 0.000 0.155) 0.155 ======================= Grid point 119 (59/144) ======================= q-point: ( 0.22 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -0.000 20.797 8.367) 22.417 1.720 ( -0.000 24.945 4.575) 25.361 2.431 ( -0.000 31.763 12.523) 34.143 3.586 ( 0.000 -5.877 0.252) 5.883 3.646 ( 0.000 -6.941 -2.539) 7.391 3.971 ( 0.000 0.691 -2.211) 2.316 4.420 ( 0.000 -2.133 -0.735) 2.256 4.469 ( 0.000 -1.975 2.179) 2.941 5.235 ( 0.000 -3.267 -6.075) 6.898 16.300 ( -0.000 5.004 0.328) 5.015 17.137 ( -0.000 0.798 0.160) 0.813 17.210 ( -0.000 2.952 2.052) 3.595 22.018 ( 0.000 -0.112 0.010) 0.113 22.809 ( -0.000 2.873 0.895) 3.009 23.572 ( -0.000 10.702 -3.236) 11.181 24.227 ( 0.000 -2.217 -0.684) 2.320 24.738 ( -0.000 3.545 1.142) 3.725 25.756 ( 0.000 -2.445 -0.170) 2.451 25.784 ( 0.000 -1.648 0.033) 1.648 36.772 ( 0.000 -3.815 1.164) 3.989 45.970 ( 0.000 -6.975 0.962) 7.041 47.185 ( -0.000 8.700 -8.236) 11.980 53.561 ( 0.000 -4.129 -0.157) 4.132 53.726 ( -0.000 2.361 -0.259) 2.375 ======================= Grid point 120 (60/144) ======================= q-point: ( 0.22 -0.08 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 3.167 18.843 4.182) 19.560 2.152 ( -1.359 22.183 5.321) 22.853 3.055 ( 4.334 11.424 3.206) 12.632 3.300 ( -3.747 3.610 2.509) 5.777 3.644 ( 5.426 -7.647 -0.305) 9.382 3.925 ( -6.872 1.507 -0.677) 7.068 4.356 ( -0.543 -2.269 0.290) 2.351 4.507 ( 3.771 0.551 -0.907) 3.918 5.158 ( 1.393 -5.931 -6.733) 9.080 16.415 ( 2.134 4.518 -0.696) 5.045 17.164 ( 1.059 0.908 -0.030) 1.396 17.263 ( 0.179 2.198 2.287) 3.177 22.011 ( -0.396 -0.314 0.054) 0.509 22.939 ( 7.916 1.781 0.402) 8.124 23.708 ( -2.087 5.826 -0.583) 6.216 24.178 ( -0.127 -2.619 -0.734) 2.723 24.802 ( -0.721 3.505 0.673) 3.641 25.708 ( -0.800 -1.594 -0.239) 1.799 25.746 ( -1.218 -1.002 0.001) 1.577 36.686 ( -2.933 -2.051 0.310) 3.593 45.936 ( 7.374 -4.262 0.626) 8.540 47.210 ( -9.273 4.260 -6.305) 11.995 53.488 ( -0.508 -2.647 -0.627) 2.767 53.791 ( 2.622 0.883 -0.436) 2.801 ======================= Grid point 121 (61/144) ======================= q-point: ( 0.22 -0.08 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( -1.713 13.140 1.136) 13.300 2.454 ( -3.690 12.331 5.695) 14.075 2.897 ( -1.737 -0.291 1.323) 2.202 3.506 ( -2.621 -5.521 -4.260) 7.449 3.752 ( 1.153 1.978 1.985) 3.031 3.862 ( 5.622 10.098 4.318) 12.337 4.334 ( 1.566 -1.229 -0.104) 1.994 4.578 ( -0.065 2.200 -3.254) 3.928 5.074 ( 3.530 -7.446 -5.650) 9.991 16.538 ( 3.026 2.741 -1.202) 4.256 17.208 ( 1.529 0.970 -0.044) 1.811 17.294 ( -0.110 0.800 1.870) 2.037 21.992 ( -0.808 -0.384 0.078) 0.898 23.147 ( 11.095 0.347 0.242) 11.103 23.717 ( -2.408 -0.402 0.432) 2.479 24.130 ( 0.655 -2.740 -0.272) 2.830 24.838 ( -1.733 2.720 -0.004) 3.226 25.672 ( -1.234 -0.031 -0.196) 1.250 25.705 ( -1.969 0.027 0.017) 1.969 36.592 ( -4.895 0.414 0.828) 4.982 46.080 ( 11.151 0.545 0.449) 11.174 47.025 ( -12.211 -1.536 -3.992) 12.939 53.448 ( -0.449 -0.648 -0.400) 0.884 53.839 ( 2.211 -0.846 -0.452) 2.410 ======================= Grid point 122 (62/144) ======================= q-point: ( 0.22 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( -11.398 3.946 -0.470) 12.071 2.664 ( 3.440 6.087 7.227) 10.056 3.069 ( 2.510 10.183 -0.447) 10.497 3.302 ( -7.282 -4.465 -6.471) 10.716 3.650 ( -5.425 0.628 10.035) 11.425 4.209 ( 8.573 1.574 -2.180) 8.984 4.369 ( 5.187 -1.275 -1.493) 5.546 4.564 ( -4.308 1.042 -5.174) 6.813 5.024 ( 4.029 -5.250 -2.522) 7.082 16.618 ( 2.142 0.156 -1.233) 2.476 17.254 ( 1.199 0.934 0.433) 1.580 17.290 ( -0.419 -0.579 0.891) 1.143 21.973 ( -0.636 0.032 0.089) 0.643 23.350 ( 9.275 -0.637 0.731) 9.326 23.619 ( -0.259 -5.784 0.144) 5.791 24.105 ( 1.589 -2.165 0.191) 2.692 24.846 ( -2.227 2.308 -0.537) 3.252 25.661 ( -1.316 1.414 -0.054) 1.933 25.675 ( -2.045 0.856 -0.008) 2.217 36.529 ( -4.927 3.100 1.739) 6.075 46.364 ( 11.225 6.176 -0.034) 12.812 46.712 ( -10.671 -7.539 -1.573) 13.160 53.439 ( -0.618 0.546 -0.066) 0.827 53.850 ( 1.611 -1.503 -0.296) 2.223 ======================= Grid point 129 (63/144) ======================= q-point: (-0.49 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 0.000 1.301 -10.190) 10.273 2.440 ( 0.000 -6.833 -7.746) 10.329 3.183 ( -0.000 -4.361 6.797) 8.076 3.417 ( -0.000 3.908 3.874) 5.502 3.673 ( 0.000 -0.782 -1.036) 1.298 4.141 ( 0.000 -6.356 -9.385) 11.335 4.341 ( -0.000 1.039 0.002) 1.039 4.405 ( 0.000 -2.873 0.381) 2.898 4.690 ( -0.000 12.088 1.685) 12.205 16.415 ( 0.000 -0.037 -2.348) 2.348 17.165 ( 0.000 0.511 -0.717) 0.881 17.373 ( 0.000 -1.865 0.565) 1.948 22.013 ( -0.000 -0.223 0.283) 0.360 22.900 ( 0.000 -0.543 -0.578) 0.794 23.707 ( 0.000 -8.902 0.440) 8.913 24.081 ( -0.000 -0.350 1.692) 1.728 24.883 ( 0.000 -0.239 -1.605) 1.623 25.705 ( -0.000 1.785 -0.132) 1.790 25.759 ( -0.000 1.151 -0.049) 1.152 36.716 ( -0.000 3.659 -0.328) 3.674 45.907 ( -0.000 5.047 -0.172) 5.050 46.977 ( 0.000 -5.812 -1.969) 6.136 53.460 ( -0.000 2.600 0.056) 2.601 53.752 ( 0.000 -1.454 -0.111) 1.458 ======================= Grid point 130 (64/144) ======================= q-point: (-0.49 -0.09 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( -0.926 -10.578 -12.345) 16.283 2.372 ( 7.173 -6.550 -14.265) 17.258 3.127 ( -0.277 2.225 6.620) 6.990 3.483 ( -2.689 3.937 2.380) 5.329 3.670 ( 5.772 -7.552 -6.524) 11.529 3.959 ( -1.522 -5.547 -7.170) 9.192 4.292 ( -3.742 -0.154 2.016) 4.254 4.489 ( 4.055 1.901 0.718) 4.536 4.913 ( -1.644 11.058 1.635) 11.298 16.424 ( 1.608 -0.882 -3.489) 3.942 17.190 ( 1.528 0.551 -1.002) 1.909 17.320 ( -0.320 -3.138 -0.171) 3.159 22.005 ( -0.308 -0.162 0.452) 0.570 22.960 ( 7.690 -0.847 -0.830) 7.781 23.469 ( -0.637 -14.264 0.370) 14.283 24.082 ( 0.449 -0.202 3.113) 3.152 24.868 ( -0.723 -0.281 -3.118) 3.213 25.742 ( -0.881 2.691 -0.121) 2.834 25.775 ( -1.297 1.758 -0.073) 2.186 36.789 ( -2.320 5.704 0.080) 6.158 46.102 ( 6.655 8.103 -0.526) 10.499 46.775 ( -5.284 -9.674 -0.542) 11.037 53.519 ( -1.115 4.068 0.439) 4.241 53.732 ( 1.786 -2.353 0.159) 2.958 ======================= Grid point 131 (65/144) ======================= q-point: (-0.49 -0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 4.824 -4.824 -12.227) 14.002 2.380 ( 9.989 -9.989 -15.980) 21.328 3.177 ( -2.218 2.218 9.706) 10.200 3.535 ( -4.352 4.352 1.369) 6.305 3.566 ( 8.209 -8.209 -21.351) 24.303 3.920 ( 3.964 -3.964 3.554) 6.638 4.246 ( -2.575 2.575 3.140) 4.809 4.550 ( 0.160 -0.160 -0.934) 0.961 5.008 ( -6.189 6.189 1.404) 8.864 16.433 ( 1.704 -1.704 -3.876) 4.564 17.231 ( 0.999 -0.999 -0.981) 1.720 17.264 ( 1.397 -1.397 -0.614) 2.069 22.000 ( -0.148 0.148 0.531) 0.571 23.114 ( 6.197 -6.197 -0.209) 8.766 23.230 ( 7.423 -7.423 -0.377) 10.505 24.085 ( 0.396 -0.396 3.601) 3.644 24.857 ( -0.409 0.409 -3.756) 3.800 25.764 ( -2.074 2.074 -0.117) 2.935 25.776 ( -1.921 1.921 -0.084) 2.718 36.825 ( -4.902 4.902 0.395) 6.943 46.403 ( 1.013 -1.013 -1.521) 2.089 46.472 ( 1.061 -1.061 0.742) 1.674 53.550 ( -3.082 3.082 0.557) 4.394 53.728 ( 2.502 -2.502 0.537) 3.580 ======================= Grid point 135 (66/144) ======================= q-point: ( 0.51 -0.09 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 702 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -8.731 -2.381 7.539) 11.779 2.485 ( -7.919 8.185 6.556) 13.141 3.041 ( 4.475 -2.028 2.781) 5.646 3.458 ( 2.116 -3.167 -5.150) 6.406 3.786 ( -9.873 5.694 10.250) 15.329 3.958 ( -0.826 0.920 1.497) 1.942 4.279 ( 0.185 -1.519 -1.211) 1.951 4.467 ( 2.323 -2.159 -2.807) 4.235 4.884 ( 4.579 5.212 -6.775) 9.697 16.467 ( -2.031 3.849 0.725) 4.412 17.205 ( 0.260 2.269 0.497) 2.337 17.344 ( -2.031 -1.016 1.307) 2.621 21.998 ( 0.226 -0.839 -0.138) 0.880 23.154 ( -0.187 11.947 0.346) 11.954 23.659 ( -7.845 -2.362 0.165) 8.195 24.131 ( 0.751 0.604 -1.558) 1.832 24.821 ( -1.019 -1.384 1.249) 2.125 25.680 ( 1.556 -1.152 -0.108) 1.939 25.715 ( 0.967 -1.965 0.031) 2.190 36.651 ( 2.785 -2.823 0.604) 4.012 46.143 ( 4.646 11.039 0.390) 11.983 46.811 ( -5.541 -8.257 -2.699) 10.304 53.451 ( 1.842 -0.615 -0.423) 1.988 53.815 ( -0.885 2.366 -0.659) 2.611 ======================= Grid point 136 (67/144) ======================= q-point: ( 0.51 -0.09 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( -1.803 1.803 7.091) 7.536 2.507 ( -10.899 10.899 13.073) 20.210 3.067 ( 4.937 -4.937 2.835) 7.536 3.476 ( 3.245 -3.245 -6.990) 8.362 3.680 ( -13.242 13.242 11.007) 21.723 3.996 ( 2.465 -2.465 4.110) 5.389 4.264 ( 0.631 -0.631 -4.236) 4.329 4.470 ( 2.109 -2.109 -2.574) 3.940 4.982 ( -0.395 0.395 -6.083) 6.108 16.487 ( -3.507 3.507 1.301) 5.127 17.250 ( -0.979 0.979 1.139) 1.793 17.293 ( -0.799 0.799 0.970) 1.489 21.992 ( 0.617 -0.617 -0.240) 0.905 23.367 ( -6.487 6.487 -0.482) 9.187 23.458 ( -4.584 4.584 0.870) 6.540 24.145 ( -0.002 0.002 -1.901) 1.901 24.795 ( 0.177 -0.177 1.744) 1.762 25.689 ( 1.741 -1.741 -0.081) 2.463 25.702 ( 1.793 -1.793 0.045) 2.536 36.652 ( 3.619 -3.619 1.002) 5.215 46.443 ( -2.070 2.070 0.608) 2.990 46.530 ( -0.420 0.420 -2.252) 2.329 53.465 ( 1.657 -1.657 -0.467) 2.390 53.831 ( -1.792 1.792 -1.049) 2.743 ======================= Grid point 139 (68/144) ======================= q-point: (-0.19 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 0.000 -15.120 -19.914) 25.004 1.088 ( 0.000 -14.660 -21.115) 25.705 1.861 ( 0.000 -14.558 -40.108) 42.669 3.675 ( -0.000 2.553 6.798) 7.262 3.728 ( -0.000 1.783 0.561) 1.869 3.865 ( 0.000 -5.548 5.028) 7.488 4.474 ( -0.000 1.213 0.979) 1.559 4.503 ( 0.000 -1.389 1.461) 2.015 5.315 ( -0.000 5.437 -0.385) 5.451 16.201 ( 0.000 -1.776 -3.851) 4.241 17.125 ( 0.000 -0.461 -1.303) 1.382 17.139 ( 0.000 -1.993 -1.730) 2.639 22.017 ( -0.000 -0.013 0.251) 0.252 22.754 ( 0.000 -1.279 -2.420) 2.738 22.903 ( 0.000 -14.777 1.445) 14.847 24.281 ( -0.000 1.950 4.185) 4.617 24.687 ( 0.000 -1.093 -3.324) 3.499 25.840 ( -0.000 1.448 -0.125) 1.453 25.844 ( -0.000 1.001 -0.179) 1.017 37.033 ( -0.000 5.797 -2.179) 6.194 46.262 ( -0.000 4.770 -2.035) 5.186 46.480 ( 0.000 -15.067 3.938) 15.573 53.631 ( 0.000 -1.609 0.397) 1.657 53.775 ( -0.000 5.456 0.650) 5.495 ======================= Grid point 142 (69/144) ======================= q-point: (-0.19 -0.09 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 13.365 5.613 -11.060) 18.233 2.037 ( 15.447 8.840 -14.641) 23.046 3.096 ( 2.812 6.681 -4.475) 8.519 3.227 ( 11.295 2.460 -7.254) 13.648 3.671 ( -3.444 -5.102 4.534) 7.645 3.942 ( -3.084 0.148 -3.530) 4.690 4.374 ( -1.916 -0.218 4.604) 4.991 4.512 ( -0.788 -0.963 -0.484) 1.335 5.116 ( -2.578 1.059 8.763) 9.196 16.394 ( 3.879 3.729 -0.893) 5.454 17.192 ( 0.232 2.139 -0.972) 2.361 17.260 ( 2.832 0.093 -2.066) 3.507 22.007 ( -0.385 -0.554 0.148) 0.691 23.139 ( 0.651 13.264 -0.506) 13.290 23.463 ( 12.207 -2.034 0.833) 12.403 24.187 ( -1.355 -0.473 1.850) 2.341 24.763 ( 1.745 -0.071 -1.762) 2.481 25.722 ( -2.368 -1.409 0.190) 2.762 25.739 ( -1.536 -2.088 -0.063) 2.593 36.702 ( -4.480 -4.102 -1.578) 6.276 46.261 ( -7.986 11.399 -0.109) 13.918 46.740 ( 9.602 -10.778 5.045) 15.291 53.511 ( -2.977 -1.735 0.741) 3.524 53.811 ( 1.633 2.898 1.302) 3.572 ======================= Grid point 143 (70/144) ======================= q-point: (-0.19 -0.09 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 5.479 -4.534 -4.077) 8.198 2.475 ( 11.618 9.966 -12.441) 19.725 2.930 ( -1.602 -2.127 -3.659) 4.525 3.484 ( -5.321 -2.961 2.160) 6.461 3.759 ( 1.429 -2.121 -4.664) 5.319 3.908 ( 10.023 9.361 -3.268) 14.098 4.342 ( -1.515 0.124 5.469) 5.676 4.493 ( -0.091 -0.206 1.741) 1.756 5.102 ( -2.656 2.093 7.739) 8.445 16.541 ( 3.142 4.117 0.024) 5.179 17.235 ( 0.212 1.884 -0.783) 2.051 17.298 ( 1.517 -0.511 -1.495) 2.190 21.983 ( -0.539 -0.880 0.080) 1.035 23.382 ( -0.862 11.722 -0.385) 11.760 23.605 ( 7.327 -2.482 -0.373) 7.745 24.162 ( -0.975 0.115 0.870) 1.312 24.780 ( 1.025 -0.797 -0.692) 1.471 25.659 ( -1.351 -1.260 0.129) 1.852 25.676 ( -0.870 -1.942 -0.037) 2.128 36.561 ( -2.311 -3.643 -2.368) 4.922 46.355 ( -4.831 11.075 -0.234) 12.086 46.693 ( 5.970 -9.384 2.489) 11.397 53.448 ( -1.242 -0.773 0.597) 1.580 53.870 ( 0.232 1.497 0.874) 1.749 ======================= Grid point 144 (71/144) ======================= q-point: (-0.19 -0.09 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 1.537 -7.772 -0.437) 7.935 2.835 ( 6.080 8.035 -11.581) 15.351 2.974 ( 4.665 -0.556 -2.656) 5.397 3.317 ( -9.093 0.859 -0.365) 9.140 3.601 ( 3.303 -9.960 -5.625) 11.906 4.293 ( 2.952 7.091 3.543) 8.459 4.329 ( 2.017 1.437 4.255) 4.923 4.476 ( -2.527 0.013 4.193) 4.896 5.087 ( -2.229 1.428 4.040) 4.830 16.646 ( 0.655 2.459 0.124) 2.548 17.269 ( 0.557 0.736 -0.832) 1.243 17.301 ( -0.005 -0.444 -0.546) 0.704 21.961 ( -0.123 -0.577 0.037) 0.591 23.529 ( -0.863 4.953 -1.684) 5.302 23.658 ( 0.868 0.297 0.567) 1.079 24.153 ( -0.683 0.522 0.172) 0.877 24.778 ( 0.726 -0.964 0.054) 1.208 25.626 ( 0.066 -0.847 -0.116) 0.858 25.637 ( -0.089 -1.038 0.059) 1.044 36.483 ( 0.113 -2.220 -3.581) 4.215 46.486 ( 0.189 6.720 -0.523) 6.743 46.610 ( -0.210 -5.146 0.458) 5.171 53.426 ( -0.168 -0.259 0.234) 0.388 53.886 ( -0.441 0.667 0.275) 0.845 ======================= Grid point 149 (72/144) ======================= q-point: ( 0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -0.000 24.305 0.000) 24.305 1.148 ( -0.000 28.807 0.000) 28.807 1.610 ( -0.000 39.193 0.000) 39.193 3.677 ( 0.000 -3.868 -0.000) 3.868 3.813 ( 0.000 -6.403 -0.000) 6.403 3.982 ( 0.000 -0.041 -0.000) 0.041 4.466 ( 0.000 -1.894 -0.000) 1.894 4.472 ( 0.000 -1.351 -0.000) 1.351 5.330 ( 0.000 -0.747 -0.000) 0.747 16.198 ( -0.000 4.708 0.000) 4.708 17.120 ( -0.000 0.690 0.000) 0.690 17.140 ( -0.000 2.434 0.000) 2.434 22.020 ( 0.000 -0.072 -0.000) 0.072 22.743 ( -0.000 2.744 0.000) 2.744 23.432 ( -0.000 9.273 0.000) 9.273 24.260 ( 0.000 -1.228 -0.000) 1.228 24.665 ( -0.000 2.713 0.000) 2.713 25.804 ( 0.000 -2.258 -0.000) 2.258 25.816 ( 0.000 -1.583 -0.000) 1.583 36.819 ( 0.000 -3.085 -0.000) 3.085 46.099 ( 0.000 -7.202 -0.000) 7.202 47.116 ( -0.000 7.991 0.000) 7.991 53.628 ( 0.000 -3.107 -0.000) 3.107 53.681 ( -0.000 2.471 0.000) 2.471 ======================= Grid point 150 (73/144) ======================= q-point: ( 0.10 -0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 6.173 21.742 0.000) 22.601 1.609 ( -3.749 26.794 0.000) 27.055 2.540 ( 20.342 30.121 0.000) 36.346 3.378 ( -13.054 -6.257 -0.000) 14.476 3.791 ( 4.369 -7.197 0.000) 8.419 3.922 ( -6.357 -0.291 -0.000) 6.363 4.402 ( 0.304 -2.878 -0.000) 2.894 4.509 ( 3.084 0.205 0.000) 3.091 5.305 ( 0.872 -2.744 0.000) 2.879 16.321 ( 2.329 5.454 0.000) 5.930 17.146 ( 1.041 0.879 0.000) 1.363 17.195 ( 0.561 2.554 0.000) 2.615 22.016 ( -0.196 -0.258 -0.000) 0.324 22.896 ( 9.503 2.091 0.000) 9.730 23.573 ( -3.400 9.380 -0.000) 9.977 24.227 ( -0.391 -1.804 -0.000) 1.845 24.726 ( -0.054 3.374 0.000) 3.375 25.749 ( -0.907 -2.338 -0.000) 2.507 25.772 ( -1.253 -1.615 -0.000) 2.044 36.731 ( -2.841 -3.171 -0.000) 4.257 46.049 ( 8.743 -7.854 0.000) 11.752 47.145 ( -11.994 8.776 -0.000) 14.862 53.554 ( -0.877 -3.366 -0.000) 3.478 53.771 ( 3.750 1.722 0.000) 4.127 ======================= Grid point 151 (74/144) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 3.845 17.653 0.000) 18.067 2.033 ( 0.012 20.883 0.000) 20.883 2.977 ( -8.126 -6.761 -0.000) 10.571 3.462 ( 18.181 20.106 0.000) 27.107 3.677 ( -3.260 -4.193 -0.000) 5.311 3.761 ( -6.707 -2.764 -0.000) 7.255 4.379 ( 2.822 -2.813 0.000) 3.985 4.566 ( 0.242 1.916 0.000) 1.931 5.256 ( 1.954 -5.236 0.000) 5.588 16.476 ( 3.429 4.553 0.000) 5.699 17.189 ( 1.497 0.942 0.000) 1.768 17.249 ( 0.537 1.789 0.000) 1.868 22.000 ( -0.720 -0.504 -0.000) 0.879 23.137 ( 12.378 0.358 0.000) 12.383 23.658 ( -3.386 6.081 -0.000) 6.960 24.182 ( -0.163 -2.193 -0.000) 2.199 24.780 ( -0.854 2.952 -0.000) 3.073 25.689 ( -1.332 -1.478 -0.000) 1.989 25.714 ( -1.998 -0.954 -0.000) 2.214 36.600 ( -5.167 -2.101 -0.000) 5.578 46.121 ( 11.821 -5.227 0.000) 12.925 47.026 ( -14.606 5.601 -0.000) 15.643 53.481 ( -0.831 -2.209 -0.000) 2.360 53.853 ( 2.768 -0.032 0.000) 2.768 ======================= Grid point 152 (75/144) ======================= q-point: ( 0.10 -0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( -11.514 6.633 -0.000) 13.288 2.421 ( 5.965 11.773 0.000) 13.198 2.886 ( 1.729 5.902 0.000) 6.150 3.466 ( -7.949 -3.205 -0.000) 8.571 3.560 ( -6.917 -3.520 -0.000) 7.761 4.122 ( 14.973 9.891 0.000) 17.945 4.399 ( 4.230 -1.638 0.000) 4.537 4.584 ( -2.353 1.979 -0.000) 3.075 5.177 ( 1.778 -6.635 0.000) 6.869 16.605 ( 2.785 2.244 0.000) 3.576 17.232 ( 1.107 0.847 0.000) 1.394 17.280 ( 0.305 0.548 0.000) 0.627 21.975 ( -0.815 -0.340 -0.000) 0.883 23.354 ( 10.009 -0.661 0.000) 10.031 23.671 ( -1.567 0.424 -0.000) 1.623 24.145 ( 0.717 -2.010 0.000) 2.134 24.805 ( -1.629 2.247 -0.000) 2.776 25.648 ( -1.362 -0.034 -0.000) 1.363 25.666 ( -1.908 -0.007 -0.000) 1.908 36.476 ( -5.474 0.348 -0.000) 5.485 46.296 ( 11.163 0.377 0.000) 11.170 46.812 ( -12.370 -0.706 -0.000) 12.390 53.442 ( -0.537 -0.661 -0.000) 0.852 53.878 ( 1.292 -1.045 0.000) 1.661 ======================= Grid point 153 (76/144) ======================= q-point: ( 0.10 -0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -7.663 7.663 -0.000) 10.838 2.613 ( -0.768 0.768 -0.000) 1.086 3.053 ( -4.952 4.952 -0.000) 7.004 3.298 ( -1.940 1.940 -0.000) 2.743 3.435 ( -2.169 2.169 -0.000) 3.068 4.327 ( 3.151 -3.151 0.000) 4.456 4.525 ( -3.030 3.030 -0.000) 4.286 4.532 ( 4.559 -4.559 0.000) 6.448 5.112 ( 3.402 -3.402 0.000) 4.811 16.654 ( 0.595 -0.595 0.000) 0.841 17.254 ( -0.175 0.175 -0.000) 0.247 17.286 ( 0.301 -0.301 0.000) 0.425 21.963 ( -0.289 0.289 -0.000) 0.409 23.457 ( 3.049 -3.049 0.000) 4.312 23.645 ( 2.483 -2.483 0.000) 3.511 24.133 ( 1.469 -1.469 0.000) 2.078 24.810 ( -1.940 1.940 -0.000) 2.744 25.636 ( -1.171 1.171 -0.000) 1.656 25.646 ( -0.902 0.902 -0.000) 1.276 36.424 ( -3.440 3.440 -0.000) 4.865 46.536 ( -0.559 0.559 -0.000) 0.790 46.556 ( 0.662 -0.662 0.000) 0.936 53.431 ( -0.219 0.219 -0.000) 0.310 53.877 ( 1.016 -1.016 0.000) 1.437 ======================= Grid point 160 (77/144) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( -0.000 13.583 1.533) 13.669 2.503 ( -0.000 10.790 -1.922) 10.960 3.234 ( 0.000 -7.224 2.329) 7.590 3.351 ( 0.000 -4.834 2.724) 5.548 3.586 ( -0.000 8.711 4.367) 9.745 4.053 ( -0.000 7.050 1.225) 7.156 4.344 ( 0.000 -0.528 -0.812) 0.968 4.481 ( -0.000 2.450 1.317) 2.782 4.808 ( 0.000 -8.944 -12.935) 15.726 16.435 ( -0.000 2.325 -1.914) 3.012 17.164 ( -0.000 0.769 -0.483) 0.908 17.348 ( -0.000 0.767 2.880) 2.980 22.013 ( 0.000 -0.270 0.206) 0.340 22.900 ( -0.000 0.972 0.157) 0.984 23.783 ( -0.000 -0.430 0.714) 0.833 24.106 ( 0.000 -2.791 -0.711) 2.880 24.878 ( -0.000 2.205 0.061) 2.206 25.693 ( 0.000 -0.021 -0.350) 0.351 25.748 ( -0.000 0.050 -0.031) 0.059 36.689 ( 0.000 0.282 -0.638) 0.697 45.846 ( -0.000 0.655 0.641) 0.917 47.158 ( 0.000 -2.133 -8.129) 8.404 53.446 ( 0.000 -0.442 -0.700) 0.828 53.771 ( 0.000 -0.029 -0.312) 0.313 ======================= Grid point 161 (78/144) ======================= q-point: ( 0.39 -0.11 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( 0.212 7.438 -3.086) 8.055 2.604 ( -0.295 -2.138 -6.833) 7.165 3.002 ( -2.505 -0.831 4.821) 5.496 3.376 ( 1.866 -0.912 1.909) 2.821 3.733 ( 4.903 1.211 0.269) 5.057 4.083 ( -6.378 3.319 1.902) 7.438 4.388 ( -0.571 0.667 2.043) 2.224 4.493 ( 2.223 -2.609 -6.659) 7.489 4.760 ( 3.092 2.444 -5.995) 7.174 16.486 ( 1.774 0.955 -2.927) 3.554 17.192 ( 1.180 0.890 -0.706) 1.638 17.342 ( -0.340 -1.048 2.118) 2.387 22.002 ( -0.461 -0.321 0.332) 0.652 22.978 ( 6.962 -0.003 -0.183) 6.964 23.681 ( -1.224 -8.560 0.860) 8.690 24.065 ( 0.774 -2.087 0.864) 2.388 24.900 ( -1.188 1.440 -1.343) 2.300 25.702 ( -0.764 1.692 -0.288) 1.878 25.748 ( -1.230 1.132 -0.033) 1.672 36.702 ( -2.312 3.228 -0.138) 3.973 45.972 ( 6.754 5.415 0.250) 8.661 47.003 ( -5.903 -7.636 -5.628) 11.173 53.459 ( -0.386 1.926 -0.272) 1.983 53.772 ( 1.538 -1.540 -0.289) 2.196 ======================= Grid point 163 (79/144) ======================= q-point: (-0.61 -0.11 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( -5.692 -3.213 -5.117) 8.301 2.760 ( 8.490 2.094 -8.122) 11.934 2.977 ( -0.312 -4.378 6.187) 7.585 3.431 ( -3.573 7.908 -2.019) 8.909 3.806 ( 5.124 -3.832 6.243) 8.939 4.050 ( 0.581 0.568 -6.493) 6.543 4.240 ( -2.231 -6.600 -2.026) 7.255 4.566 ( -0.533 3.640 -4.963) 6.178 4.883 ( 0.686 3.779 0.001) 3.841 16.526 ( 1.998 -0.759 -3.280) 3.914 17.240 ( 1.967 0.765 -0.373) 2.143 17.301 ( -0.613 -1.987 0.977) 2.298 21.989 ( -0.428 -0.005 0.408) 0.591 23.153 ( 10.927 -0.512 0.263) 10.942 23.452 ( -0.044 -12.310 0.249) 12.313 24.052 ( 1.354 -1.588 1.859) 2.795 24.898 ( -1.650 1.460 -2.376) 3.240 25.722 ( -1.451 2.426 -0.214) 2.836 25.742 ( -2.176 1.682 -0.005) 2.750 36.718 ( -4.158 4.681 0.888) 6.324 46.283 ( 10.915 8.502 -0.583) 13.848 46.674 ( -8.870 -11.049 -2.511) 14.390 53.488 ( -1.501 2.546 0.172) 2.960 53.771 ( 2.227 -2.297 -0.114) 3.201 ======================= Grid point 172 (80/144) ======================= q-point: (-0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 0.000 -15.638 -16.067) 22.421 1.746 ( 0.000 -13.477 -19.575) 23.766 2.823 ( 0.000 -13.996 -30.132) 33.224 3.482 ( -0.000 0.103 8.939) 8.940 3.655 ( -0.000 3.596 2.029) 4.129 3.860 ( 0.000 -2.646 3.092) 4.070 4.423 ( -0.000 2.077 0.978) 2.296 4.479 ( -0.000 -0.118 2.805) 2.807 5.171 ( -0.000 9.225 0.987) 9.277 16.313 ( 0.000 -1.753 -4.018) 4.384 17.156 ( 0.000 -0.095 -1.311) 1.315 17.231 ( 0.000 -3.639 -1.869) 4.091 22.012 ( -0.000 -0.121 0.406) 0.424 22.826 ( 0.000 -1.637 -2.016) 2.597 23.183 ( 0.000 -16.304 0.689) 16.319 24.166 ( -0.000 1.192 4.583) 4.735 24.784 ( 0.000 -1.399 -4.074) 4.307 25.802 ( -0.000 2.593 -0.057) 2.593 25.821 ( -0.000 1.717 -0.141) 1.723 36.937 ( -0.000 6.915 -0.612) 6.942 46.173 ( -0.000 7.888 -1.622) 8.053 46.662 ( 0.000 -11.910 3.712) 12.475 53.648 ( -0.000 5.794 1.077) 5.893 53.666 ( 0.000 -2.540 0.248) 2.552 ======================= Grid point 173 (81/144) ======================= q-point: (-0.31 -0.11 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 7.498 -7.498 -20.294) 22.897 1.627 ( 11.494 -11.494 -19.163) 25.129 2.690 ( 7.807 -7.807 -36.880) 38.498 3.457 ( -3.465 3.465 8.647) 9.939 3.713 ( -0.988 0.988 5.032) 5.223 3.824 ( 4.318 -4.318 3.178) 6.884 4.413 ( -2.548 2.548 1.925) 4.085 4.507 ( 1.675 -1.675 1.095) 2.610 5.267 ( -5.441 5.441 0.021) 7.694 16.297 ( 1.153 -1.153 -4.696) 4.971 17.168 ( 0.845 -0.845 -1.611) 2.005 17.180 ( 1.427 -1.427 -1.696) 2.636 22.011 ( 0.032 -0.032 0.482) 0.485 22.879 ( 4.461 -4.461 -2.045) 6.632 22.942 ( 6.903 -6.903 -0.421) 9.771 24.179 ( -0.700 0.700 5.232) 5.325 24.769 ( 0.516 -0.516 -4.608) 4.665 25.831 ( -1.354 1.354 -0.098) 1.917 25.835 ( -1.187 1.187 -0.200) 1.690 37.010 ( -4.367 4.367 -0.433) 6.190 46.353 ( 0.282 -0.282 -1.673) 1.720 46.430 ( 3.054 -3.054 1.578) 4.598 53.639 ( 1.242 -1.242 0.267) 1.777 53.716 ( -3.018 3.018 1.687) 4.589 ======================= Grid point 177 (82/144) ======================= q-point: (-0.31 -0.11 0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 1.298 -12.351 -0.412) 12.426 2.766 ( 2.706 11.989 -2.805) 12.606 3.059 ( 4.357 0.509 -2.909) 5.264 3.327 ( -5.943 -1.871 -0.024) 6.230 3.853 ( 2.049 -5.811 -2.475) 6.640 4.096 ( 2.632 5.597 1.397) 6.341 4.281 ( 1.938 -0.472 -1.770) 2.666 4.391 ( -3.403 0.483 4.946) 6.023 4.949 ( -1.246 5.720 2.690) 6.442 16.574 ( 0.439 4.241 0.305) 4.274 17.247 ( 0.238 2.151 -0.115) 2.167 17.338 ( 0.142 -1.651 -0.653) 1.781 21.976 ( -0.079 -0.969 -0.011) 0.972 23.381 ( -0.102 11.241 -0.305) 11.245 23.685 ( 0.159 -2.540 -0.156) 2.550 24.136 ( -0.508 0.948 0.117) 1.082 24.803 ( 0.482 -1.672 0.024) 1.740 25.644 ( 0.010 -0.990 0.045) 0.991 25.668 ( -0.017 -1.968 -0.017) 1.968 36.575 ( 0.069 -2.523 -1.068) 2.741 46.317 ( 0.068 11.071 -0.231) 11.074 46.715 ( -0.139 -7.215 1.069) 7.295 53.428 ( -0.081 -0.245 0.153) 0.300 53.859 ( -0.256 1.632 0.187) 1.663 ======================= Grid point 178 (83/144) ======================= q-point: ( 0.69 -0.11 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 6.173 -6.173 0.806) 8.768 2.992 ( 1.526 -1.526 0.051) 2.159 3.067 ( -8.942 8.942 5.900) 13.954 3.224 ( 1.706 -1.706 -11.424) 11.676 3.808 ( 8.766 -8.766 -0.481) 12.406 4.179 ( -4.363 4.363 4.544) 7.663 4.291 ( -1.864 1.864 4.659) 5.353 4.367 ( -0.894 0.894 -2.076) 2.430 5.000 ( -2.309 2.309 0.785) 3.359 16.622 ( -2.363 2.363 0.590) 3.393 17.291 ( -0.440 0.440 0.331) 0.704 17.301 ( 0.362 -0.362 -0.596) 0.786 21.965 ( 0.503 -0.503 -0.079) 0.715 23.538 ( -3.576 3.576 -1.957) 5.422 23.610 ( -2.075 2.075 1.515) 3.302 24.141 ( -0.707 0.707 -0.423) 1.086 24.789 ( 0.989 -0.989 0.539) 1.499 25.640 ( 0.816 -0.816 0.154) 1.164 25.643 ( 1.109 -1.109 -0.174) 1.578 36.552 ( 1.778 -1.778 -1.346) 2.852 46.533 ( -1.624 1.624 0.672) 2.393 46.539 ( -0.799 0.799 -0.471) 1.225 53.426 ( 0.364 -0.364 0.028) 0.515 53.871 ( -0.945 0.945 -0.155) 1.345 ======================= Grid point 192 (84/144) ======================= q-point: ( 0.27 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( -0.000 19.537 4.740) 20.104 2.168 ( -0.000 21.793 1.825) 21.869 2.974 ( -0.000 24.116 8.366) 25.526 3.456 ( 0.000 -7.708 0.710) 7.740 3.501 ( 0.000 -7.248 -0.504) 7.265 4.004 ( -0.000 2.726 -2.870) 3.958 4.382 ( 0.000 -1.689 -0.722) 1.837 4.440 ( -0.000 -0.736 1.665) 1.821 5.146 ( 0.000 -6.106 -6.943) 9.246 16.394 ( -0.000 4.636 -0.776) 4.701 17.153 ( -0.000 0.960 -0.118) 0.967 17.261 ( -0.000 2.299 2.457) 3.365 22.015 ( 0.000 -0.235 0.081) 0.249 22.860 ( -0.000 2.414 0.484) 2.462 23.729 ( -0.000 5.471 -0.802) 5.530 24.180 ( 0.000 -2.796 -0.792) 2.906 24.809 ( -0.000 3.768 0.719) 3.836 25.716 ( 0.000 -1.630 -0.260) 1.651 25.758 ( 0.000 -1.022 -0.004) 1.022 36.715 ( 0.000 -1.985 0.041) 1.986 45.863 ( 0.000 -3.839 0.733) 3.909 47.304 ( 0.000 3.468 -7.267) 8.052 53.493 ( 0.000 -2.853 -0.621) 2.920 53.763 ( -0.000 1.399 -0.255) 1.422 ======================= Grid point 193 (85/144) ======================= q-point: ( 0.27 -0.13 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 2.020 15.884 2.596) 16.221 2.532 ( -1.782 16.936 1.132) 17.068 3.011 ( -10.223 -7.015 0.652) 12.415 3.465 ( 7.386 -4.983 -0.503) 8.923 3.584 ( 7.511 11.553 2.594) 14.022 3.968 ( -8.380 2.815 0.587) 8.860 4.330 ( -1.051 -0.252 1.011) 1.480 4.532 ( 4.882 2.103 -1.463) 5.513 5.022 ( 1.614 -7.991 -7.149) 10.843 16.490 ( 1.839 3.251 -1.596) 4.062 17.183 ( 0.971 1.069 -0.301) 1.475 17.294 ( 0.020 0.979 2.352) 2.548 22.004 ( -0.473 -0.397 0.138) 0.633 22.967 ( 7.038 1.101 0.145) 7.125 23.756 ( -1.566 -0.992 0.435) 1.904 24.120 ( 0.322 -3.447 -0.386) 3.483 24.866 ( -1.122 3.135 0.041) 3.330 25.692 ( -0.762 -0.031 -0.266) 0.808 25.736 ( -1.207 0.059 -0.012) 1.208 36.670 ( -3.025 0.478 -0.089) 3.064 45.902 ( 6.894 0.818 0.495) 6.960 47.226 ( -8.055 -2.737 -5.835) 10.316 53.455 ( -0.313 -0.668 -0.521) 0.904 53.797 ( 1.918 -0.349 -0.344) 1.980 ======================= Grid point 194 (86/144) ======================= q-point: ( 0.27 -0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 702 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( -10.361 2.201 -0.419) 10.600 2.609 ( 0.520 6.571 3.793) 7.605 3.000 ( 4.170 8.434 -0.599) 9.428 3.407 ( -1.527 -3.592 -3.286) 5.102 3.750 ( -5.169 -1.422 3.976) 6.675 4.028 ( 7.927 6.267 -0.189) 10.107 4.324 ( 0.017 -0.540 1.265) 1.375 4.625 ( -1.165 2.691 -4.918) 5.726 4.938 ( 4.358 -5.850 -3.795) 8.223 16.574 ( 2.292 1.076 -1.841) 3.131 17.227 ( 1.444 0.992 -0.113) 1.755 17.297 ( -0.285 -0.414 1.585) 1.663 21.986 ( -0.660 -0.249 0.164) 0.724 23.151 ( 10.564 0.066 0.236) 10.567 23.639 ( -1.475 -7.549 0.535) 7.711 24.076 ( 1.399 -2.808 0.296) 3.151 24.888 ( -2.074 2.547 -0.704) 3.359 25.687 ( -1.298 1.526 -0.173) 2.011 25.715 ( -2.068 1.031 0.003) 2.311 36.626 ( -4.890 3.020 0.747) 5.795 46.143 ( 11.133 5.911 0.147) 12.606 46.927 ( -11.106 -8.445 -3.286) 14.333 53.452 ( -0.699 1.053 -0.127) 1.270 53.814 ( 2.042 -1.682 -0.353) 2.669 ======================= Grid point 195 (87/144) ======================= q-point: (-0.73 -0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -5.512 5.512 -1.072) 7.869 2.729 ( -0.940 0.940 7.925) 8.036 3.164 ( 2.799 -2.799 -11.864) 12.507 3.335 ( -9.066 9.066 -0.868) 12.851 3.653 ( 0.415 -0.415 12.081) 12.096 4.217 ( 0.624 -0.624 -3.371) 3.485 4.285 ( 5.961 -5.961 -1.853) 8.631 4.622 ( -4.352 4.352 -5.429) 8.207 4.938 ( 3.897 -3.897 -0.863) 5.578 16.607 ( 1.115 -1.115 -1.834) 2.419 17.269 ( 0.049 -0.049 1.046) 1.049 17.272 ( 0.536 -0.536 0.127) 0.769 21.976 ( -0.277 0.277 0.173) 0.428 23.309 ( 5.071 -5.071 0.882) 7.226 23.493 ( 5.453 -5.453 -0.101) 7.713 24.063 ( 2.131 -2.131 0.594) 3.072 24.891 ( -2.404 2.404 -1.029) 3.553 25.696 ( -1.750 1.750 -0.177) 2.481 25.698 ( -1.968 1.968 0.073) 2.784 36.607 ( -4.800 4.800 1.283) 6.908 46.510 ( 1.332 -1.332 -0.970) 2.119 46.535 ( 0.453 -0.453 -1.035) 1.217 53.457 ( -1.283 1.283 0.098) 1.817 53.817 ( 1.990 -1.990 -0.320) 2.832 ======================= Grid point 202 (88/144) ======================= q-point: (-0.44 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 0.000 -11.752 -12.659) 17.273 2.292 ( 0.000 -6.423 -16.443) 17.652 3.137 ( -0.000 -0.088 7.525) 7.525 3.510 ( -0.000 5.088 4.565) 6.836 3.603 ( 0.000 -6.491 -6.197) 8.974 3.982 ( 0.000 -8.412 -11.363) 14.138 4.370 ( -0.000 1.911 0.314) 1.936 4.401 ( -0.000 1.286 4.006) 4.207 4.933 ( -0.000 12.624 1.482) 12.711 16.409 ( 0.000 -0.596 -3.679) 3.727 17.175 ( 0.000 0.459 -1.091) 1.184 17.323 ( 0.000 -3.265 -0.164) 3.269 22.008 ( -0.000 -0.278 0.460) 0.537 22.884 ( 0.000 -1.152 -1.104) 1.595 23.475 ( 0.000 -14.713 0.482) 14.721 24.078 ( -0.000 -0.081 3.314) 3.315 24.875 ( 0.000 -0.491 -3.265) 3.302 25.751 ( -0.000 2.775 -0.130) 2.778 25.788 ( -0.000 1.812 -0.084) 1.814 36.812 ( -0.000 6.081 0.020) 6.081 46.036 ( -0.000 8.118 -0.596) 8.139 46.827 ( 0.000 -9.588 -0.490) 9.600 53.530 ( -0.000 4.588 0.560) 4.623 53.714 ( 0.000 -2.461 -0.059) 2.462 ======================= Grid point 203 (89/144) ======================= q-point: (-0.44 -0.14 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 1.863 -9.924 -15.437) 18.446 2.196 ( 8.327 -11.208 -17.329) 22.254 3.187 ( 0.879 3.708 7.982) 8.845 3.465 ( 1.748 -7.528 -19.494) 20.971 3.595 ( -0.873 2.481 2.037) 3.327 3.855 ( 2.160 -5.546 0.462) 5.970 4.319 ( -4.776 2.650 2.488) 6.002 4.510 ( 3.768 0.136 0.214) 3.777 5.113 ( -4.277 9.495 1.000) 10.462 16.406 ( 1.045 -0.971 -4.480) 4.702 17.198 ( 1.650 0.225 -1.206) 2.056 17.257 ( 0.007 -3.214 -0.806) 3.313 22.002 ( -0.084 -0.136 0.592) 0.613 22.942 ( 8.134 -1.013 -1.087) 8.268 23.183 ( 0.497 -14.711 -0.124) 14.720 24.080 ( 0.204 -0.074 4.322) 4.327 24.864 ( -0.323 -0.101 -4.450) 4.463 25.794 ( -1.062 2.578 -0.133) 2.791 25.810 ( -1.369 1.732 -0.114) 2.210 36.904 ( -3.122 5.977 0.612) 6.771 46.263 ( 6.592 8.235 -0.829) 10.581 46.577 ( -5.234 -10.402 -0.029) 11.644 53.601 ( -2.145 4.269 0.940) 4.869 53.684 ( 1.886 -2.405 0.347) 3.076 ======================= Grid point 208 (90/144) ======================= q-point: ( 0.56 -0.14 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( -1.886 -7.430 3.407) 8.388 2.685 ( -6.894 12.061 9.259) 16.695 3.007 ( 0.323 -2.249 4.364) 4.920 3.414 ( 3.329 -1.527 -5.833) 6.887 3.865 ( -0.155 -1.391 6.684) 6.829 3.978 ( -6.507 4.897 3.574) 8.893 4.261 ( -0.225 -0.505 -1.941) 2.018 4.438 ( 1.636 -0.526 -4.439) 4.760 4.975 ( 1.096 3.843 -4.938) 6.352 16.545 ( -2.446 4.118 0.540) 4.820 17.249 ( 0.398 2.217 0.653) 2.345 17.321 ( -1.523 -1.282 0.850) 2.165 21.981 ( 0.434 -0.883 -0.135) 0.993 23.387 ( 0.495 11.709 0.045) 11.719 23.612 ( -7.185 -2.341 0.431) 7.569 24.143 ( 0.252 0.556 -1.066) 1.228 24.796 ( -0.245 -1.151 0.911) 1.489 25.657 ( 1.320 -1.134 -0.039) 1.740 25.676 ( 0.881 -1.989 -0.002) 2.176 36.595 ( 2.166 -2.804 1.120) 3.716 46.359 ( 4.400 10.916 0.181) 11.771 46.656 ( -6.084 -7.532 -1.280) 9.767 53.439 ( 1.041 -0.634 -0.332) 1.264 53.855 ( -0.693 1.667 -0.691) 1.933 ======================= Grid point 212 (91/144) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 0.000 0.000 -24.020) 24.020 0.921 ( 0.000 0.000 -24.020) 24.020 1.722 ( 0.000 0.000 -45.088) 45.088 3.745 ( -0.000 -0.000 0.589) 0.589 3.745 ( -0.000 -0.000 0.589) 0.589 3.750 ( -0.000 -0.000 9.911) 9.911 4.486 ( -0.000 -0.000 0.937) 0.937 4.486 ( -0.000 -0.000 0.937) 0.937 5.376 ( 0.000 0.000 -0.614) 0.614 16.184 ( 0.000 0.000 -4.249) 4.249 17.120 ( 0.000 0.000 -1.533) 1.533 17.120 ( 0.000 0.000 -1.533) 1.533 22.017 ( -0.000 -0.000 0.276) 0.276 22.741 ( 0.000 0.000 -2.566) 2.566 22.741 ( 0.000 0.000 -2.566) 2.566 24.302 ( -0.000 -0.000 5.121) 5.121 24.677 ( 0.000 0.000 -3.488) 3.488 25.854 ( 0.000 0.000 -0.198) 0.198 25.854 ( 0.000 0.000 -0.198) 0.198 37.097 ( 0.000 0.000 -0.950) 0.950 46.309 ( 0.000 0.000 -2.128) 2.128 46.309 ( 0.000 0.000 -2.128) 2.128 53.615 ( -0.000 -0.000 0.411) 0.411 53.835 ( -0.000 -0.000 1.990) 1.990 ======================= Grid point 215 (92/144) ======================= q-point: (-0.14 -0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 5.672 5.672 -7.939) 11.286 2.241 ( 12.181 12.181 -14.813) 22.719 3.011 ( -6.175 -6.175 -2.707) 9.143 3.523 ( 17.867 17.867 -5.614) 25.884 3.574 ( -4.392 -4.392 3.413) 7.087 3.900 ( -3.816 -3.816 -5.451) 7.671 4.367 ( -0.896 -0.896 6.087) 6.217 4.495 ( -0.403 -0.403 0.155) 0.590 5.128 ( -0.149 -0.149 8.669) 8.672 16.470 ( 4.084 4.084 -0.502) 5.797 17.227 ( 1.091 1.091 -1.261) 1.993 17.269 ( 1.132 1.132 -1.471) 2.174 21.995 ( -0.671 -0.671 0.139) 0.960 23.371 ( 7.053 7.053 0.007) 9.974 23.447 ( 3.698 3.698 -0.273) 5.237 24.177 ( -0.644 -0.644 1.392) 1.663 24.766 ( 0.467 0.467 -1.299) 1.457 25.692 ( -1.809 -1.809 0.217) 2.567 25.700 ( -1.726 -1.726 -0.100) 2.443 36.622 ( -3.956 -3.956 -2.027) 5.950 46.437 ( 2.069 2.069 -0.029) 2.926 46.585 ( -0.629 -0.629 3.282) 3.401 53.477 ( -1.742 -1.742 0.761) 2.579 53.854 ( 1.550 1.550 1.271) 2.533 ======================= Grid point 216 (93/144) ======================= q-point: (-0.14 -0.14 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( -3.332 -3.332 -1.811) 5.049 2.677 ( 10.217 10.217 -13.313) 19.647 2.918 ( 0.995 0.995 -2.906) 3.229 3.432 ( -2.922 -2.922 -0.212) 4.137 3.638 ( -6.705 -6.705 -5.160) 10.795 4.139 ( 11.452 11.452 1.061) 16.230 4.332 ( -0.828 -0.828 5.790) 5.907 4.496 ( 0.007 0.007 2.194) 2.194 5.116 ( -0.589 -0.589 5.965) 6.023 16.611 ( 2.933 2.933 -0.082) 4.149 17.260 ( 0.638 0.638 -1.078) 1.406 17.295 ( 0.309 0.309 -0.690) 0.817 21.969 ( -0.622 -0.622 0.081) 0.883 23.541 ( 1.391 1.391 -1.781) 2.653 23.591 ( 4.191 4.191 0.796) 5.980 24.161 ( -0.206 -0.206 0.515) 0.591 24.772 ( -0.080 -0.080 -0.348) 0.366 25.637 ( -1.007 -1.007 -0.037) 1.425 25.647 ( -0.983 -0.983 0.031) 1.390 36.503 ( -2.191 -2.191 -3.275) 4.509 46.510 ( 1.527 1.527 -0.480) 2.213 46.571 ( -0.097 -0.097 1.021) 1.030 53.434 ( -0.601 -0.601 0.410) 0.944 53.887 ( 0.347 0.347 0.575) 0.757 ======================= Grid point 217 (94/144) ======================= q-point: (-0.14 -0.14 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 0.000 0.000 -0.338) 0.338 2.923 ( 0.000 0.000 -14.511) 14.511 2.964 ( 0.000 0.000 -0.027) 0.027 3.369 ( 0.000 0.000 -3.403) 3.403 3.454 ( 0.000 0.000 -2.875) 2.875 4.315 ( 0.000 0.000 5.390) 5.390 4.401 ( 0.000 0.000 0.208) 0.208 4.469 ( 0.000 0.000 7.225) 7.225 5.098 ( 0.000 0.000 3.261) 3.261 16.670 ( 0.000 0.000 -0.149) 0.149 17.273 ( 0.000 0.000 -0.984) 0.984 17.299 ( 0.000 0.000 -0.203) 0.203 21.955 ( 0.000 0.000 0.059) 0.059 23.566 ( 0.000 0.000 -2.206) 2.206 23.674 ( 0.000 0.000 1.045) 1.045 24.158 ( 0.000 0.000 0.157) 0.157 24.769 ( 0.000 0.000 0.050) 0.050 25.617 ( 0.000 0.000 -0.205) 0.205 25.628 ( 0.000 0.000 0.102) 0.102 36.461 ( 0.000 0.000 -4.022) 4.022 46.541 ( 0.000 0.000 -0.833) 0.833 46.570 ( 0.000 0.000 0.049) 0.049 53.424 ( 0.000 0.000 0.193) 0.193 53.892 ( 0.000 0.000 0.185) 0.185 ======================= Grid point 223 (95/144) ======================= q-point: ( 0.15 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -0.000 23.235 0.000) 23.235 1.676 ( -0.000 26.432 0.000) 26.432 2.311 ( -0.000 34.017 0.000) 34.017 3.583 ( 0.000 -6.009 -0.000) 6.009 3.670 ( 0.000 -8.391 -0.000) 8.391 3.994 ( -0.000 1.407 0.000) 1.407 4.427 ( 0.000 -2.115 -0.000) 2.115 4.443 ( 0.000 -1.513 -0.000) 1.513 5.296 ( 0.000 -2.929 -0.000) 2.929 16.298 ( -0.000 5.577 0.000) 5.577 17.135 ( -0.000 0.907 0.000) 0.907 17.190 ( -0.000 2.668 0.000) 2.668 22.018 ( 0.000 -0.144 -0.000) 0.144 22.800 ( -0.000 3.082 0.000) 3.082 23.609 ( -0.000 8.636 0.000) 8.636 24.231 ( 0.000 -1.875 -0.000) 1.875 24.727 ( -0.000 3.704 0.000) 3.704 25.758 ( 0.000 -2.390 -0.000) 2.390 25.784 ( 0.000 -1.627 -0.000) 1.627 36.759 ( 0.000 -2.954 -0.000) 2.954 45.960 ( 0.000 -6.861 -0.000) 6.861 47.270 ( -0.000 7.478 0.000) 7.478 53.562 ( 0.000 -3.589 -0.000) 3.589 53.729 ( -0.000 2.359 0.000) 2.359 ======================= Grid point 224 (96/144) ======================= q-point: ( 0.15 -0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 3.940 19.928 0.000) 20.314 2.097 ( -4.403 24.122 0.000) 24.521 3.024 ( 9.017 15.943 0.000) 18.316 3.279 ( -6.030 0.568 -0.000) 6.056 3.645 ( 5.748 -8.073 0.000) 9.910 3.933 ( -9.064 1.355 -0.000) 9.165 4.351 ( -0.241 -2.344 -0.000) 2.356 4.517 ( 4.846 0.843 0.000) 4.919 5.224 ( 1.175 -5.742 -0.000) 5.861 16.422 ( 2.043 5.029 0.000) 5.428 17.164 ( 0.966 1.060 0.000) 1.434 17.240 ( 0.363 2.047 0.000) 2.079 22.011 ( -0.371 -0.354 -0.000) 0.513 22.935 ( 7.990 1.916 0.000) 8.217 23.715 ( -2.316 5.018 -0.000) 5.527 24.185 ( -0.172 -2.660 -0.000) 2.665 24.795 ( -0.672 3.760 0.000) 3.819 25.710 ( -0.822 -1.561 -0.000) 1.764 25.746 ( -1.222 -0.995 -0.000) 1.576 36.683 ( -3.204 -1.708 -0.000) 3.631 45.930 ( 7.478 -4.228 0.000) 8.591 47.273 ( -10.223 4.085 -0.000) 11.009 53.494 ( -0.503 -2.629 -0.000) 2.676 53.796 ( 2.776 0.824 0.000) 2.896 ======================= Grid point 225 (97/144) ======================= q-point: ( 0.15 -0.15 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 0.352 13.176 0.000) 13.181 2.391 ( -6.559 15.076 -0.000) 16.441 2.887 ( -2.577 -0.796 -0.000) 2.698 3.556 ( -0.469 -5.744 -0.000) 5.763 3.727 ( -8.646 -0.387 -0.000) 8.654 3.820 ( 13.493 13.858 0.000) 19.342 4.333 ( 2.306 -1.848 0.000) 2.955 4.611 ( 0.408 2.801 0.000) 2.830 5.129 ( 2.758 -7.849 0.000) 8.319 16.550 ( 2.753 3.102 0.000) 4.147 17.208 ( 1.342 1.046 0.000) 1.701 17.275 ( 0.242 0.850 0.000) 0.884 21.991 ( -0.773 -0.424 -0.000) 0.882 23.144 ( 11.010 0.356 0.000) 11.016 23.712 ( -2.390 -0.586 -0.000) 2.461 24.132 ( 0.600 -2.955 -0.000) 3.015 24.838 ( -1.709 3.044 -0.000) 3.491 25.674 ( -1.282 -0.037 -0.000) 1.283 25.705 ( -1.983 0.031 -0.000) 1.983 36.584 ( -5.470 0.483 -0.000) 5.492 46.076 ( 11.179 0.610 0.000) 11.195 47.065 ( -13.330 -1.745 -0.000) 13.443 53.452 ( -0.517 -0.783 -0.000) 0.939 53.843 ( 2.229 -0.923 0.000) 2.412 ======================= Grid point 226 (98/144) ======================= q-point: ( 0.15 -0.15 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -11.556 4.188 -0.000) 12.291 2.590 ( 2.362 5.808 0.000) 6.270 3.075 ( 1.964 13.107 0.000) 13.253 3.409 ( -6.961 -2.870 -0.000) 7.530 3.508 ( -6.073 -2.187 -0.000) 6.455 4.231 ( 7.737 2.010 0.000) 7.994 4.383 ( 7.296 -0.982 0.000) 7.361 4.615 ( -4.493 1.700 -0.000) 4.804 5.049 ( 3.628 -6.226 0.000) 7.206 16.630 ( 1.786 0.479 0.000) 1.849 17.248 ( 0.819 0.767 0.000) 1.122 17.281 ( 0.066 -0.352 -0.000) 0.358 21.972 ( -0.597 -0.009 -0.000) 0.597 23.343 ( 8.953 -0.760 0.000) 8.986 23.617 ( 0.017 -5.655 -0.000) 5.655 24.103 ( 1.656 -2.365 0.000) 2.887 24.851 ( -2.332 2.569 -0.000) 3.470 25.662 ( -1.409 1.400 -0.000) 1.987 25.675 ( -2.006 0.884 -0.000) 2.191 36.512 ( -5.434 3.289 -0.000) 6.351 46.364 ( 11.325 6.570 0.000) 13.093 46.728 ( -11.538 -7.788 -0.000) 13.921 53.440 ( -0.626 0.439 -0.000) 0.764 53.853 ( 1.557 -1.504 0.000) 2.164 ======================= Grid point 233 (99/144) ======================= q-point: ( 0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( -0.000 9.080 -3.785) 9.837 2.598 ( 0.000 -1.051 -8.967) 9.028 3.071 ( 0.000 -8.465 4.008) 9.366 3.319 ( -0.000 1.877 6.440) 6.708 3.687 ( -0.000 2.080 -1.549) 2.593 4.192 ( -0.000 6.623 1.742) 6.848 4.346 ( -0.000 0.689 -0.494) 0.847 4.471 ( 0.000 -7.280 -3.221) 7.960 4.737 ( 0.000 5.214 -7.115) 8.822 16.468 ( 0.000 1.190 -3.110) 3.330 17.180 ( -0.000 0.862 -0.840) 1.203 17.345 ( -0.000 -1.078 2.252) 2.497 22.006 ( 0.000 -0.392 0.360) 0.532 22.909 ( 0.000 -0.052 -0.326) 0.330 23.694 ( 0.000 -8.860 0.937) 8.910 24.057 ( 0.000 -2.161 0.900) 2.341 24.912 ( -0.000 1.381 -1.389) 1.959 25.710 ( -0.000 1.747 -0.311) 1.774 25.760 ( -0.000 1.175 -0.052) 1.177 36.725 ( -0.000 3.325 -0.521) 3.365 45.905 ( -0.000 5.436 0.285) 5.443 47.062 ( 0.000 -7.820 -6.263) 10.019 53.462 ( -0.000 2.143 -0.322) 2.167 53.756 ( 0.000 -1.494 -0.285) 1.521 ======================= Grid point 235 (100/144) ======================= q-point: (-0.56 -0.16 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( -4.592 -7.828 -9.073) 12.833 2.621 ( 5.846 -0.759 -10.996) 12.476 2.965 ( 0.744 -1.538 8.339) 8.513 3.435 ( 2.446 5.509 3.623) 7.032 3.720 ( 3.048 -2.004 -2.081) 4.200 4.120 ( -7.002 -0.523 -4.626) 8.409 4.289 ( -2.486 -6.129 -2.903) 7.222 4.501 ( 6.675 1.899 -2.591) 7.408 4.900 ( -1.717 9.861 0.003) 10.009 16.494 ( 1.259 0.009 -3.754) 3.960 17.208 ( 1.258 0.698 -0.834) 1.663 17.309 ( -0.226 -2.257 1.184) 2.559 21.996 ( -0.272 -0.313 0.481) 0.635 22.971 ( 7.205 -0.614 -0.406) 7.242 23.459 ( -0.429 -13.951 0.609) 13.971 24.031 ( 0.784 -1.501 2.263) 2.826 24.924 ( -1.008 1.160 -2.780) 3.176 25.745 ( -0.898 2.665 -0.235) 2.823 25.777 ( -1.325 1.786 -0.051) 2.225 36.784 ( -2.574 5.112 0.393) 5.737 46.108 ( 6.758 8.486 -0.159) 10.850 46.817 ( -5.660 -11.289 -3.511) 13.108 53.512 ( -0.983 3.511 0.250) 3.655 53.733 ( 1.575 -2.466 -0.197) 2.933 ======================= Grid point 236 (101/144) ======================= q-point: (-0.56 -0.16 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 1.210 -1.210 -8.228) 8.404 2.678 ( 8.636 -8.636 -15.542) 19.766 2.960 ( -1.095 1.095 12.029) 12.129 3.551 ( -3.223 3.223 -2.171) 5.048 3.716 ( 4.635 -4.635 5.888) 8.811 4.032 ( 1.581 -1.581 -15.517) 15.677 4.195 ( -2.245 2.245 2.317) 3.931 4.588 ( 1.450 -1.450 -3.089) 3.708 4.984 ( -6.045 6.045 1.443) 8.670 16.508 ( 1.080 -1.080 -3.895) 4.184 17.244 ( 0.794 -0.794 -0.443) 1.207 17.267 ( 0.991 -0.991 0.314) 1.436 21.989 ( -0.051 0.051 0.529) 0.534 23.113 ( 5.634 -5.634 0.325) 7.974 23.237 ( 7.424 -7.424 -0.279) 10.503 24.025 ( 1.216 -1.216 2.741) 3.235 24.925 ( -1.282 1.282 -3.358) 3.816 25.767 ( -2.061 2.061 -0.226) 2.923 25.777 ( -1.970 1.970 -0.012) 2.785 36.810 ( -4.702 4.702 1.035) 6.730 46.433 ( 1.103 -1.103 -1.586) 2.224 46.475 ( 1.229 -1.229 -0.909) 1.962 53.539 ( -2.686 2.686 0.577) 3.842 53.724 ( 2.452 -2.452 -0.096) 3.469 ======================= Grid point 245 (102/144) ======================= q-point: (-0.26 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 0.000 -10.127 -20.658) 23.007 1.489 ( 0.000 -11.949 -21.332) 24.451 2.616 ( 0.000 -7.280 -39.610) 40.274 3.503 ( -0.000 1.853 11.505) 11.654 3.706 ( -0.000 1.756 2.016) 2.674 3.783 ( 0.000 -4.831 3.728) 6.103 4.456 ( -0.000 1.276 0.945) 1.588 4.473 ( -0.000 -0.408 1.556) 1.608 5.322 ( -0.000 6.115 -0.178) 6.118 16.286 ( 0.000 -1.010 -5.040) 5.141 17.153 ( 0.000 -0.186 -1.595) 1.606 17.173 ( 0.000 -2.252 -1.765) 2.861 22.010 ( -0.000 -0.069 0.498) 0.503 22.800 ( 0.000 -1.005 -2.385) 2.588 22.906 ( 0.000 -11.410 -1.114) 11.464 24.186 ( -0.000 0.867 5.646) 5.712 24.764 ( 0.000 -0.670 -4.847) 4.893 25.843 ( -0.000 1.555 -0.162) 1.563 25.848 ( -0.000 1.038 -0.186) 1.054 37.055 ( -0.000 4.889 -0.142) 4.891 46.300 ( -0.000 4.963 -1.907) 5.317 46.447 ( 0.000 -9.428 0.316) 9.433 53.625 ( 0.000 -1.642 0.301) 1.670 53.748 ( -0.000 4.231 1.949) 4.658 ======================= Grid point 250 (103/144) ======================= q-point: (-0.26 -0.16 0.66) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 0.510 -7.934 -0.192) 7.953 2.951 ( 1.037 3.851 -1.389) 4.223 3.092 ( 6.166 6.459 -7.168) 11.450 3.315 ( -7.886 0.625 0.690) 7.941 3.676 ( 2.809 -11.479 -1.855) 11.962 4.219 ( 0.012 5.445 2.436) 5.965 4.286 ( 2.890 1.461 1.106) 3.421 4.405 ( -2.581 0.318 2.554) 3.645 5.027 ( -0.634 2.505 1.853) 3.180 16.644 ( 0.219 2.833 0.051) 2.842 17.281 ( 0.257 1.265 -0.355) 1.338 17.309 ( -0.043 -1.226 -0.253) 1.253 21.961 ( -0.045 -0.611 0.016) 0.613 23.557 ( -0.418 6.489 -0.969) 6.575 23.647 ( 0.439 -1.179 0.470) 1.343 24.150 ( -0.255 0.552 0.078) 0.613 24.777 ( 0.256 -0.960 0.025) 0.993 25.628 ( 0.059 -0.614 -0.074) 0.622 25.636 ( -0.067 -1.203 0.049) 1.206 36.535 ( 0.040 -1.567 -1.589) 2.232 46.493 ( 0.057 6.838 -0.246) 6.843 46.603 ( -0.066 -4.193 0.219) 4.200 53.423 ( -0.047 -0.199 0.105) 0.230 53.882 ( -0.163 0.785 0.116) 0.810 ======================= Grid point 266 (104/144) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( -0.000 16.361 2.910) 16.618 2.540 ( -0.000 16.723 -1.721) 16.812 3.201 ( 0.000 -3.909 0.949) 4.023 3.301 ( 0.000 -8.155 2.326) 8.480 3.517 ( -0.000 12.233 2.635) 12.513 4.068 ( -0.000 3.840 -1.789) 4.237 4.359 ( 0.000 -0.746 -0.613) 0.965 4.449 ( -0.000 1.721 1.739) 2.446 5.009 ( 0.000 -7.800 -7.740) 10.988 16.472 ( -0.000 3.430 -1.736) 3.844 17.173 ( -0.000 1.106 -0.393) 1.174 17.294 ( -0.000 1.038 2.518) 2.723 22.009 ( 0.000 -0.390 0.164) 0.423 22.897 ( -0.000 1.409 0.123) 1.414 23.772 ( 0.000 -1.206 0.423) 1.278 24.117 ( 0.000 -3.734 -0.440) 3.760 24.877 ( -0.000 3.264 0.063) 3.265 25.699 ( 0.000 -0.029 -0.290) 0.291 25.748 ( -0.000 0.071 -0.025) 0.075 36.700 ( -0.000 0.499 -0.439) 0.665 45.834 ( -0.000 0.946 0.514) 1.077 47.306 ( 0.000 -3.329 -6.584) 7.377 53.459 ( 0.000 -0.667 -0.580) 0.884 53.776 ( 0.000 -0.042 -0.250) 0.254 ======================= Grid point 267 (105/144) ======================= q-point: ( 0.32 -0.18 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 0.563 10.391 2.578) 10.721 2.718 ( -7.549 -0.129 -5.043) 9.079 2.947 ( -0.941 2.650 1.162) 3.043 3.334 ( 8.192 -5.558 2.592) 10.233 3.776 ( 2.686 6.062 -4.693) 8.124 4.029 ( -7.700 3.691 3.603) 9.268 4.343 ( -1.316 1.026 2.246) 2.798 4.576 ( 5.964 1.859 -2.537) 6.743 4.890 ( 0.580 -4.223 -6.158) 7.489 16.537 ( 1.442 1.697 -2.248) 3.164 17.203 ( 0.920 1.030 -0.450) 1.453 17.300 ( -0.052 -0.354 1.998) 2.030 21.996 ( -0.407 -0.443 0.225) 0.643 22.980 ( 6.725 0.206 -0.039) 6.728 23.665 ( -1.083 -8.499 0.715) 8.598 24.054 ( 0.815 -3.281 0.339) 3.398 24.921 ( -1.262 2.625 -0.792) 3.018 25.708 ( -0.810 1.640 -0.236) 1.844 25.748 ( -1.261 1.144 -0.021) 1.703 36.704 ( -3.013 2.941 -0.052) 4.211 45.966 ( 6.845 5.747 0.276) 8.942 47.107 ( -7.125 -9.425 -4.707) 12.718 53.464 ( -0.507 1.532 -0.253) 1.633 53.778 ( 1.597 -1.606 -0.296) 2.284 ======================= Grid point 268 (106/144) ======================= q-point: (-0.68 -0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -7.933 -1.093 -2.067) 8.270 2.720 ( 1.274 4.236 6.266) 7.670 3.071 ( 6.153 -2.732 -10.822) 12.745 3.434 ( 1.961 6.795 3.127) 7.733 3.695 ( -6.582 -4.512 3.936) 8.897 4.118 ( 5.476 3.554 -1.735) 6.755 4.284 ( -3.062 -3.147 -1.696) 4.707 4.676 ( 0.480 1.840 -5.697) 6.006 4.883 ( 0.921 0.550 0.212) 1.093 16.581 ( 1.489 -0.209 -2.307) 2.754 17.243 ( 1.430 0.687 -0.028) 1.587 17.280 ( -0.325 -1.249 1.023) 1.647 21.982 ( -0.340 -0.120 0.253) 0.441 23.147 ( 10.174 -0.641 0.306) 10.199 23.447 ( 0.442 -11.854 0.293) 11.866 24.026 ( 1.749 -2.393 0.928) 3.106 24.935 ( -2.081 2.361 -1.418) 3.452 25.726 ( -1.477 2.429 -0.153) 2.847 25.742 ( -2.222 1.684 -0.010) 2.788 36.701 ( -4.744 4.610 0.754) 6.658 46.293 ( 11.512 9.242 -0.406) 14.768 46.721 ( -10.122 -12.483 -2.152) 16.214 53.484 ( -1.445 2.185 0.174) 2.626 53.776 ( 2.203 -2.318 -0.344) 3.216 ======================= Grid point 276 (107/144) ======================= q-point: (-0.39 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 0.000 -11.459 -16.519) 20.105 2.104 ( 0.000 -12.238 -18.151) 21.891 3.173 ( -0.000 3.355 4.412) 5.543 3.456 ( 0.000 -7.715 -16.034) 17.793 3.595 ( -0.000 3.711 4.388) 5.747 3.838 ( 0.000 -6.876 -2.508) 7.319 4.409 ( -0.000 2.027 0.489) 2.085 4.429 ( -0.000 1.355 2.282) 2.654 5.155 ( -0.000 10.390 0.963) 10.435 16.396 ( 0.000 -0.696 -4.691) 4.742 17.181 ( 0.000 0.166 -1.320) 1.330 17.257 ( 0.000 -3.386 -0.833) 3.487 22.003 ( -0.000 -0.242 0.605) 0.652 22.860 ( 0.000 -1.251 -1.479) 1.937 23.179 ( 0.000 -15.326 -0.046) 15.326 24.078 ( -0.000 0.057 4.590) 4.591 24.868 ( 0.000 -0.291 -4.684) 4.693 25.804 ( -0.000 2.660 -0.144) 2.664 25.823 ( -0.000 1.761 -0.119) 1.765 36.935 ( -0.000 6.420 0.726) 6.461 46.197 ( -0.000 8.223 -0.954) 8.278 46.630 ( 0.000 -10.546 -0.001) 10.546 53.625 ( -0.000 5.023 1.325) 5.195 53.664 ( 0.000 -2.608 0.015) 2.608 ======================= Grid point 277 (108/144) ======================= q-point: (-0.39 -0.19 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 5.326 -5.326 -18.396) 19.878 1.985 ( 9.679 -9.679 -18.853) 23.298 3.243 ( -1.218 1.218 13.216) 13.327 3.350 ( 2.957 -2.957 -32.009) 32.281 3.641 ( -1.430 1.430 3.196) 3.782 3.757 ( 4.062 -4.062 3.204) 6.577 4.380 ( -3.487 3.487 1.556) 5.171 4.493 ( 1.803 -1.803 0.295) 2.567 5.260 ( -5.624 5.624 0.954) 8.011 16.390 ( 0.599 -0.599 -5.108) 5.178 17.196 ( 0.738 -0.738 -1.326) 1.688 17.208 ( 1.300 -1.300 -1.225) 2.209 22.000 ( 0.079 -0.079 0.677) 0.686 22.912 ( 4.024 -4.024 -1.325) 5.843 22.957 ( 6.047 -6.047 -0.962) 8.605 24.079 ( -0.015 0.015 5.190) 5.190 24.864 ( -0.023 0.023 -5.320) 5.320 25.834 ( -1.405 1.405 -0.141) 1.992 25.838 ( -1.197 1.197 -0.145) 1.700 37.002 ( -3.877 3.877 1.260) 5.625 46.382 ( 0.178 -0.178 -1.414) 1.436 46.418 ( 1.584 -1.584 -0.037) 2.241 53.636 ( 1.293 -1.293 0.067) 1.830 53.681 ( -2.526 2.526 1.923) 4.057 ======================= Grid point 282 (109/144) ======================= q-point: ( 0.61 -0.19 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 4.957 -4.957 1.405) 7.150 2.912 ( -10.151 10.151 10.836) 17.986 2.967 ( 0.614 -0.614 2.175) 2.342 3.391 ( 1.277 -1.277 -5.453) 5.744 3.744 ( 7.886 -7.886 5.676) 12.514 4.134 ( -8.376 8.376 0.720) 11.867 4.255 ( -0.021 0.021 -1.400) 1.400 4.434 ( 0.440 -0.440 -4.156) 4.202 5.023 ( -1.228 1.228 -3.365) 3.787 16.614 ( -2.804 2.804 0.304) 3.977 17.280 ( -0.541 0.541 0.874) 1.162 17.304 ( 0.087 -0.087 0.194) 0.230 21.967 ( 0.582 -0.582 -0.092) 0.828 23.571 ( -3.899 3.899 -1.439) 5.699 23.577 ( -1.790 1.790 1.938) 3.189 24.151 ( -0.212 0.212 -0.574) 0.647 24.780 ( 0.502 -0.502 0.472) 0.853 25.638 ( 0.880 -0.880 0.106) 1.249 25.646 ( 1.049 -1.049 -0.108) 1.487 36.551 ( 1.710 -1.710 1.500) 2.845 46.521 ( -1.722 1.722 0.635) 2.517 46.552 ( -0.638 0.638 -0.902) 1.276 53.428 ( 0.442 -0.442 -0.219) 0.663 53.877 ( -0.681 0.681 -0.450) 1.063 ======================= Grid point 296 (110/144) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( -0.000 20.842 0.000) 20.842 2.151 ( -0.000 23.218 0.000) 23.218 2.895 ( -0.000 26.568 0.000) 26.568 3.448 ( 0.000 -8.108 -0.000) 8.108 3.506 ( 0.000 -8.165 -0.000) 8.165 4.035 ( -0.000 2.785 0.000) 2.785 4.390 ( 0.000 -1.718 -0.000) 1.718 4.421 ( 0.000 -0.552 -0.000) 0.552 5.213 ( 0.000 -5.776 -0.000) 5.776 16.402 ( -0.000 5.192 0.000) 5.192 17.155 ( -0.000 1.107 0.000) 1.107 17.236 ( -0.000 2.142 0.000) 2.142 22.014 ( 0.000 -0.274 -0.000) 0.274 22.856 ( -0.000 2.616 0.000) 2.616 23.738 ( -0.000 4.488 0.000) 4.488 24.187 ( 0.000 -2.814 -0.000) 2.814 24.802 ( -0.000 4.030 0.000) 4.030 25.718 ( 0.000 -1.596 -0.000) 1.596 25.758 ( 0.000 -1.008 -0.000) 1.008 36.714 ( 0.000 -1.562 -0.000) 1.562 45.856 ( 0.000 -3.725 -0.000) 3.725 47.377 ( -0.000 3.133 0.000) 3.133 53.499 ( 0.000 -2.771 -0.000) 2.771 53.766 ( -0.000 1.397 0.000) 1.397 ======================= Grid point 297 (111/144) ======================= q-point: ( 0.20 -0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 2.400 15.972 0.000) 16.151 2.520 ( -4.361 19.894 0.000) 20.366 3.007 ( -9.876 -7.709 -0.000) 12.528 3.471 ( 10.340 -6.149 0.000) 12.030 3.559 ( 7.362 15.214 0.000) 16.901 3.964 ( -10.994 1.543 -0.000) 11.102 4.318 ( -0.913 -0.883 -0.000) 1.270 4.547 ( 6.227 2.297 0.000) 6.637 5.091 ( 1.057 -7.867 -0.000) 7.937 16.506 ( 1.687 3.659 0.000) 4.030 17.186 ( 0.871 1.177 0.000) 1.464 17.270 ( 0.206 1.040 0.000) 1.060 22.003 ( -0.448 -0.440 -0.000) 0.628 22.966 ( 7.012 1.215 0.000) 7.117 23.752 ( -1.581 -1.340 -0.000) 2.073 24.124 ( 0.274 -3.706 -0.000) 3.716 24.866 ( -1.101 3.515 -0.000) 3.683 25.694 ( -0.788 -0.033 -0.000) 0.789 25.737 ( -1.220 0.064 -0.000) 1.221 36.671 ( -3.380 0.570 -0.000) 3.428 45.897 ( 6.913 0.909 0.000) 6.972 47.285 ( -8.809 -3.133 -0.000) 9.350 53.461 ( -0.369 -0.778 -0.000) 0.861 53.800 ( 2.000 -0.382 0.000) 2.036 ======================= Grid point 298 (112/144) ======================= q-point: ( 0.20 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( -8.620 3.266 -0.000) 9.218 2.569 ( -3.071 5.584 -0.000) 6.373 3.013 ( 4.083 12.658 0.000) 13.300 3.438 ( 3.404 -6.392 0.000) 7.242 3.710 ( -13.285 -1.397 -0.000) 13.358 4.033 ( 11.146 8.181 0.000) 13.827 4.309 ( 0.981 -0.885 0.000) 1.321 4.671 ( -0.376 3.499 0.000) 3.520 4.977 ( 3.244 -7.357 0.000) 8.040 16.592 ( 2.012 1.361 0.000) 2.429 17.227 ( 1.192 0.964 0.000) 1.533 17.281 ( 0.036 -0.175 -0.000) 0.179 21.984 ( -0.622 -0.294 -0.000) 0.688 23.149 ( 10.373 0.049 0.000) 10.373 23.634 ( -1.340 -7.504 -0.000) 7.622 24.073 ( 1.434 -3.126 0.000) 3.439 24.895 ( -2.137 2.919 -0.000) 3.618 25.688 ( -1.345 1.509 -0.000) 2.022 25.715 ( -2.076 1.041 -0.000) 2.322 36.618 ( -5.393 3.039 -0.000) 6.190 46.142 ( 11.221 6.149 0.000) 12.796 46.960 ( -11.996 -8.956 -0.000) 14.970 53.453 ( -0.756 0.896 -0.000) 1.172 53.818 ( 2.046 -1.696 0.000) 2.658 ======================= Grid point 299 (113/144) ======================= q-point: ( 0.20 -0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -5.833 5.833 -0.000) 8.250 2.651 ( -1.134 1.134 -0.000) 1.604 3.343 ( 1.299 -1.299 0.000) 1.837 3.343 ( -9.530 9.531 -0.000) 13.478 3.471 ( 0.642 -0.642 0.000) 0.908 4.247 ( -0.265 0.265 -0.000) 0.375 4.303 ( 6.715 -6.714 0.000) 9.496 4.676 ( -4.567 4.567 -0.000) 6.458 4.947 ( 4.731 -4.731 0.000) 6.691 16.626 ( 0.829 -0.829 0.000) 1.173 17.258 ( 0.016 -0.016 0.000) 0.023 17.270 ( 0.491 -0.491 0.000) 0.695 21.974 ( -0.233 0.233 -0.000) 0.329 23.300 ( 4.960 -4.960 0.000) 7.014 23.494 ( 5.489 -5.489 0.000) 7.762 24.058 ( 2.321 -2.321 0.000) 3.283 24.901 ( -2.633 2.633 -0.000) 3.724 25.698 ( -1.980 1.980 -0.000) 2.801 25.698 ( -1.765 1.765 -0.000) 2.497 36.594 ( -5.076 5.076 -0.000) 7.179 46.520 ( 1.215 -1.215 0.000) 1.718 46.545 ( 0.302 -0.302 0.000) 0.427 53.456 ( -1.213 1.213 -0.000) 1.716 53.820 ( 1.960 -1.960 0.000) 2.772 ======================= Grid point 307 (114/144) ======================= q-point: (-0.51 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 0.000 -8.300 -12.985) 15.411 2.553 ( 0.000 -2.653 -10.285) 10.621 2.961 ( -0.000 -1.918 9.182) 9.380 3.398 ( -0.000 5.248 7.260) 8.958 3.693 ( 0.000 -0.895 -5.028) 5.107 4.227 ( 0.000 -7.955 -9.405) 12.319 4.344 ( -0.000 1.344 -0.362) 1.392 4.369 ( -0.000 1.647 -0.189) 1.658 4.920 ( -0.000 11.365 0.006) 11.365 16.482 ( 0.000 0.288 -3.915) 3.926 17.195 ( 0.000 0.646 -1.016) 1.204 17.311 ( 0.000 -2.341 1.269) 2.663 21.998 ( 0.000 -0.428 0.505) 0.663 22.900 ( 0.000 -0.817 -0.640) 1.038 23.464 ( 0.000 -14.424 0.708) 14.442 24.023 ( -0.000 -1.455 2.407) 2.812 24.934 ( 0.000 1.042 -2.914) 3.095 25.754 ( -0.000 2.742 -0.245) 2.752 25.790 ( -0.000 1.836 -0.066) 1.837 36.809 ( -0.000 5.283 0.210) 5.288 46.042 ( -0.000 8.457 -0.027) 8.457 46.874 ( 0.000 -11.391 -3.873) 12.032 53.522 ( -0.000 3.906 0.270) 3.915 53.717 ( 0.000 -2.528 -0.231) 2.539 ======================= Grid point 308 (115/144) ======================= q-point: (-0.51 -0.21 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( -1.289 -6.841 -11.916) 13.801 2.507 ( 8.213 -9.499 -15.419) 19.886 2.973 ( -0.245 1.465 11.925) 12.017 3.533 ( 3.502 4.091 4.029) 6.725 3.667 ( 0.739 -3.502 -0.762) 3.659 4.036 ( -1.501 -5.370 -17.526) 18.391 4.279 ( -5.844 3.189 1.610) 6.850 4.521 ( 5.212 -0.071 -1.498) 5.423 5.086 ( -4.090 8.978 2.044) 10.075 16.489 ( 0.731 -0.406 -4.238) 4.320 17.217 ( 1.324 0.267 -0.823) 1.582 17.262 ( -0.007 -2.434 0.159) 2.439 21.990 ( -0.043 -0.246 0.604) 0.654 22.956 ( 7.470 -0.900 -0.497) 7.540 23.184 ( 0.684 -13.976 0.058) 13.992 24.007 ( 0.667 -1.051 3.324) 3.549 24.945 ( -0.777 0.984 -3.990) 4.183 25.797 ( -1.059 2.554 -0.182) 2.771 25.811 ( -1.391 1.757 -0.069) 2.242 36.885 ( -2.937 5.188 1.226) 6.086 46.276 ( 6.820 8.538 -0.526) 10.940 46.596 ( -5.452 -11.220 -1.679) 12.587 53.583 ( -1.775 3.675 0.932) 4.186 53.683 ( 1.705 -2.582 -0.133) 3.097 ======================= Grid point 319 (116/144) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 0.000 0.000 -22.814) 22.814 1.361 ( 0.000 0.000 -22.814) 22.814 2.547 ( 0.000 0.000 -42.627) 42.627 3.530 ( -0.000 -0.000 13.237) 13.237 3.722 ( -0.000 -0.000 2.008) 2.008 3.722 ( -0.000 -0.000 2.008) 2.008 4.468 ( -0.000 -0.000 0.921) 0.921 4.468 ( -0.000 -0.000 0.921) 0.921 5.384 ( 0.000 0.000 -0.135) 0.135 16.276 ( 0.000 0.000 -5.413) 5.413 17.151 ( 0.000 0.000 -1.706) 1.706 17.151 ( 0.000 0.000 -1.706) 1.706 22.010 ( -0.000 -0.000 0.531) 0.531 22.791 ( 0.000 0.000 -2.515) 2.515 22.791 ( 0.000 0.000 -2.515) 2.515 24.195 ( -0.000 -0.000 6.133) 6.133 24.758 ( 0.000 0.000 -5.108) 5.108 25.858 ( 0.000 0.000 -0.204) 0.204 25.858 ( 0.000 0.000 -0.204) 0.204 37.104 ( -0.000 -0.000 0.332) 0.332 46.349 ( 0.000 0.000 -2.011) 2.011 46.349 ( 0.000 0.000 -2.011) 2.011 53.608 ( -0.000 -0.000 0.324) 0.324 53.792 ( -0.000 -0.000 2.571) 2.571 ======================= Grid point 324 (117/144) ======================= q-point: (-0.21 -0.21 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 0.000 0.000 -0.150) 0.150 2.964 ( 0.000 0.000 -0.012) 0.012 3.193 ( 0.000 0.000 -13.155) 13.155 3.369 ( 0.000 0.000 4.599) 4.599 3.497 ( 0.000 0.000 -1.359) 1.359 4.257 ( 0.000 0.000 -0.357) 0.357 4.331 ( 0.000 0.000 6.643) 6.643 4.398 ( 0.000 0.000 0.114) 0.114 5.050 ( 0.000 0.000 1.515) 1.515 16.673 ( -0.000 -0.000 -0.066) 0.066 17.290 ( 0.000 0.000 -0.761) 0.761 17.300 ( 0.000 0.000 0.234) 0.234 21.955 ( 0.000 0.000 0.026) 0.026 23.609 ( 0.000 0.000 -2.280) 2.280 23.647 ( 0.000 0.000 1.762) 1.762 24.156 ( 0.000 0.000 0.070) 0.070 24.768 ( 0.000 0.000 0.022) 0.022 25.621 ( 0.000 0.000 -0.229) 0.229 25.625 ( 0.000 0.000 0.183) 0.183 36.519 ( 0.000 0.000 -1.787) 1.787 46.556 ( 0.000 0.000 -0.727) 0.727 46.567 ( 0.000 0.000 0.378) 0.378 53.421 ( 0.000 0.000 0.087) 0.087 53.889 ( 0.000 0.000 0.080) 0.080 ======================= Grid point 340 (118/144) ======================= q-point: ( 0.37 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( -0.000 11.326 2.676) 11.638 2.769 ( 0.000 5.480 -8.816) 10.380 3.045 ( 0.000 -9.693 -0.395) 9.701 3.184 ( -0.000 -2.143 7.613) 7.909 3.742 ( -0.000 8.624 -3.846) 9.442 4.146 ( -0.000 4.057 2.622) 4.831 4.355 ( -0.000 0.428 -0.438) 0.612 4.485 ( -0.000 0.923 0.506) 1.053 4.889 ( 0.000 -2.960 -6.980) 7.582 16.523 ( 0.000 1.915 -2.389) 3.062 17.194 ( -0.000 1.045 -0.571) 1.190 17.300 ( -0.000 -0.342 2.139) 2.166 22.000 ( 0.000 -0.510 0.250) 0.568 22.913 ( -0.000 0.238 -0.131) 0.272 23.676 ( 0.000 -8.823 0.771) 8.857 24.046 ( 0.000 -3.467 0.346) 3.484 24.933 ( -0.000 2.637 -0.817) 2.761 25.716 ( -0.000 1.686 -0.257) 1.705 25.761 ( -0.000 1.184 -0.033) 1.185 36.734 ( -0.000 2.910 -0.356) 2.932 45.899 ( -0.000 5.691 0.321) 5.700 47.178 ( 0.000 -9.862 -5.261) 11.177 53.469 ( -0.000 1.733 -0.331) 1.764 53.761 ( 0.000 -1.527 -0.233) 1.545 ======================= Grid point 341 (119/144) ======================= q-point: (-0.63 -0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( -7.413 -3.712 -2.976) 8.809 2.702 ( -0.064 2.994 1.600) 3.396 2.946 ( 6.340 -5.563 -7.076) 11.010 3.325 ( 6.904 4.532 7.698) 11.290 3.802 ( -2.312 -3.270 -6.041) 7.248 4.113 ( -5.406 5.149 3.088) 8.079 4.343 ( -2.665 -0.893 -1.314) 3.103 4.587 ( 7.424 -0.190 -5.084) 9.000 4.907 ( -2.091 5.270 -0.589) 5.700 16.556 ( 1.003 0.411 -2.593) 2.810 17.220 ( 0.912 0.682 -0.460) 1.228 17.283 ( -0.040 -1.298 1.295) 1.834 21.988 ( -0.224 -0.423 0.311) 0.571 22.976 ( 6.828 -0.531 -0.120) 6.850 23.448 ( -0.248 -13.589 0.542) 13.602 23.999 ( 0.997 -2.491 1.144) 2.917 24.967 ( -1.226 2.263 -1.658) 3.061 25.750 ( -0.919 2.605 -0.182) 2.768 25.777 ( -1.347 1.798 -0.028) 2.247 36.776 ( -2.922 4.456 0.343) 5.339 46.109 ( 7.066 8.830 0.012) 11.309 46.884 ( -6.406 -13.310 -3.063) 15.086 53.509 ( -1.021 2.968 0.126) 3.142 53.738 ( 1.619 -2.507 -0.273) 2.996 ======================= Grid point 342 (120/144) ======================= q-point: (-0.63 -0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( -1.597 1.597 -3.833) 4.449 2.767 ( -1.000 1.000 7.643) 7.773 2.948 ( 8.615 -8.615 -12.672) 17.579 3.564 ( 2.668 -2.668 8.657) 9.443 3.594 ( -1.877 1.877 -2.040) 3.348 4.160 ( -1.584 1.584 1.401) 2.642 4.272 ( -2.541 2.541 -8.662) 9.378 4.665 ( 2.906 -2.906 -4.892) 6.389 4.947 ( -4.953 4.953 2.528) 7.447 16.571 ( 0.769 -0.769 -2.571) 2.791 17.249 ( 0.618 -0.618 -0.108) 0.880 17.257 ( 0.577 -0.577 0.591) 1.008 21.981 ( 0.035 -0.035 0.331) 0.335 23.105 ( 5.258 -5.258 0.376) 7.445 23.240 ( 7.394 -7.394 -0.054) 10.457 23.985 ( 1.804 -1.804 1.439) 2.929 24.977 ( -1.946 1.946 -2.004) 3.404 25.771 ( -2.028 2.028 -0.175) 2.873 25.777 ( -2.009 2.009 0.014) 2.841 36.791 ( -4.553 4.553 0.836) 6.493 46.458 ( 1.298 -1.298 -1.019) 2.099 46.496 ( 1.513 -1.513 -1.009) 2.366 53.529 ( -2.356 2.356 0.457) 3.363 53.729 ( 2.457 -2.457 -0.347) 3.492 ======================= Grid point 350 (121/144) ======================= q-point: (-0.34 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 0.000 -7.125 -19.555) 20.812 1.876 ( 0.000 -10.111 -19.728) 22.168 3.241 ( -0.000 3.030 6.031) 6.749 3.339 ( 0.000 -4.131 -26.539) 26.859 3.648 ( -0.000 1.834 4.174) 4.559 3.720 ( 0.000 -5.134 2.591) 5.750 4.441 ( -0.000 1.285 0.549) 1.397 4.448 ( -0.000 0.619 0.976) 1.156 5.316 ( -0.000 6.052 1.086) 6.148 16.384 ( 0.000 -0.428 -5.323) 5.341 17.182 ( 0.000 -0.048 -1.435) 1.436 17.202 ( 0.000 -2.142 -1.303) 2.507 21.999 ( -0.000 -0.136 0.704) 0.717 22.839 ( 0.000 -0.803 -1.701) 1.881 22.930 ( 0.000 -9.869 -1.147) 9.935 24.079 ( -0.000 0.105 5.521) 5.522 24.864 ( 0.000 -0.087 -5.619) 5.619 25.846 ( -0.000 1.597 -0.154) 1.605 25.851 ( -0.000 1.064 -0.146) 1.074 37.040 ( -0.000 4.198 1.576) 4.484 46.329 ( -0.000 5.153 -1.203) 5.291 46.453 ( 0.000 -7.195 -0.699) 7.229 53.621 ( 0.000 -1.691 0.085) 1.694 53.708 ( -0.000 3.361 2.229) 4.033 ======================= Grid point 372 (122/144) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( -0.000 16.651 0.000) 16.651 2.557 ( -0.000 19.275 0.000) 19.275 3.194 ( 0.000 -1.420 -0.000) 1.420 3.277 ( 0.000 -9.784 -0.000) 9.784 3.492 ( -0.000 12.982 0.000) 12.982 4.090 ( -0.000 2.563 0.000) 2.563 4.365 ( 0.000 -0.820 -0.000) 0.820 4.430 ( -0.000 1.596 0.000) 1.596 5.083 ( 0.000 -7.484 -0.000) 7.484 16.490 ( -0.000 3.852 0.000) 3.852 17.177 ( -0.000 1.224 0.000) 1.224 17.268 ( -0.000 1.105 0.000) 1.105 22.007 ( 0.000 -0.433 -0.000) 0.433 22.896 ( -0.000 1.566 0.000) 1.566 23.768 ( 0.000 -1.624 -0.000) 1.624 24.121 ( 0.000 -4.009 -0.000) 4.009 24.877 ( -0.000 3.665 0.000) 3.665 25.702 ( 0.000 -0.031 -0.000) 0.031 25.749 ( -0.000 0.077 0.000) 0.077 36.704 ( -0.000 0.600 0.000) 0.600 45.829 ( -0.000 1.050 0.000) 1.050 47.373 ( 0.000 -3.823 -0.000) 3.823 53.464 ( 0.000 -0.756 -0.000) 0.756 53.779 ( 0.000 -0.047 -0.000) 0.047 ======================= Grid point 373 (123/144) ======================= q-point: ( 0.25 -0.25 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 0.798 10.140 0.000) 10.171 2.772 ( -13.693 -0.542 -0.000) 13.704 2.939 ( 2.753 8.009 0.000) 8.469 3.303 ( 10.299 -9.284 0.000) 13.866 3.850 ( 5.848 12.939 0.000) 14.199 3.973 ( -11.718 -1.137 -0.000) 11.773 4.320 ( -1.691 0.933 -0.000) 1.931 4.599 ( 7.371 2.848 0.000) 7.903 4.951 ( -0.273 -5.652 -0.000) 5.659 16.560 ( 1.292 1.939 0.000) 2.331 17.208 ( 0.788 1.062 0.000) 1.322 17.279 ( 0.109 -0.064 0.000) 0.127 21.994 ( -0.383 -0.487 -0.000) 0.620 22.980 ( 6.630 0.269 0.000) 6.636 23.658 ( -1.025 -8.503 -0.000) 8.565 24.051 ( 0.824 -3.695 -0.000) 3.786 24.928 ( -1.289 3.074 -0.000) 3.333 25.710 ( -0.832 1.614 -0.000) 1.816 25.748 ( -1.272 1.148 -0.000) 1.714 36.704 ( -3.323 2.820 -0.000) 4.358 45.963 ( 6.894 5.874 0.000) 9.057 47.155 ( -7.692 -10.190 -0.000) 12.767 53.467 ( -0.581 1.362 -0.000) 1.481 53.781 ( 1.656 -1.619 0.000) 2.316 ======================= Grid point 374 (124/144) ======================= q-point: ( 0.25 -0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( -8.414 -0.291 -0.000) 8.419 2.656 ( 0.075 3.229 0.000) 3.230 3.230 ( 7.355 2.176 0.000) 7.670 3.345 ( 6.411 2.515 0.000) 6.887 3.666 ( -14.357 -3.428 -0.000) 14.761 4.134 ( 7.560 2.171 0.000) 7.866 4.298 ( -2.809 0.575 -0.000) 2.867 4.738 ( 0.603 2.698 0.000) 2.764 4.878 ( 0.884 -2.248 0.000) 2.415 16.604 ( 1.293 -0.035 0.000) 1.294 17.243 ( 1.100 0.609 0.000) 1.257 17.270 ( -0.085 -0.904 -0.000) 0.908 21.980 ( -0.303 -0.164 -0.000) 0.344 23.144 ( 9.880 -0.706 0.000) 9.905 23.444 ( 0.637 -11.667 -0.000) 11.684 24.017 ( 1.889 -2.688 0.000) 3.286 24.949 ( -2.242 2.700 -0.000) 3.509 25.727 ( -1.500 2.424 -0.000) 2.850 25.742 ( -2.229 1.687 -0.000) 2.796 36.693 ( -5.008 4.586 -0.000) 6.791 46.297 ( 11.797 9.567 0.000) 15.189 46.743 ( -10.705 -13.124 -0.000) 16.937 53.482 ( -1.444 2.023 -0.000) 2.485 53.780 ( 2.219 -2.305 0.000) 3.200 ======================= Grid point 382 (125/144) ======================= q-point: (-0.46 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 0.000 -8.747 -15.201) 17.538 2.408 ( 0.000 -10.500 -13.715) 17.273 2.975 ( -0.000 1.783 11.794) 11.929 3.491 ( -0.000 4.146 6.598) 7.792 3.662 ( 0.000 -2.408 -3.388) 4.157 4.055 ( 0.000 -7.324 -17.869) 19.312 4.402 ( -0.000 2.719 0.221) 2.728 4.404 ( -0.000 1.890 0.022) 1.890 5.126 ( -0.000 9.720 2.282) 9.984 16.482 ( 0.000 -0.158 -4.345) 4.348 17.204 ( 0.000 0.234 -1.048) 1.074 17.262 ( 0.000 -2.554 0.184) 2.560 21.991 ( -0.000 -0.358 0.628) 0.723 22.881 ( 0.000 -1.054 -0.809) 1.329 23.178 ( 0.000 -14.529 0.155) 14.530 24.000 ( -0.000 -0.980 3.533) 3.666 24.953 ( 0.000 0.872 -4.207) 4.297 25.807 ( -0.000 2.628 -0.176) 2.634 25.825 ( -0.000 1.783 -0.079) 1.784 36.914 ( -0.000 5.386 1.316) 5.544 46.209 ( -0.000 8.486 -0.282) 8.491 46.650 ( 0.000 -11.342 -1.859) 11.494 53.602 ( -0.000 4.133 1.077) 4.271 53.665 ( 0.000 -2.687 -0.156) 2.692 ======================= Grid point 383 (126/144) ======================= q-point: (-0.46 -0.26 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 2.927 -2.927 -14.724) 15.294 2.321 ( 8.719 -8.719 -16.630) 20.703 2.994 ( -0.653 0.653 12.544) 12.578 3.581 ( 0.396 -0.396 3.300) 3.348 3.598 ( 1.641 -1.641 4.638) 5.187 3.977 ( 1.075 -1.075 -25.338) 25.384 4.356 ( -4.396 4.396 1.067) 6.308 4.497 ( 2.330 -2.330 -0.782) 3.386 5.224 ( -5.183 5.183 3.073) 7.948 16.482 ( 0.336 -0.336 -4.450) 4.475 17.216 ( 0.588 -0.588 -0.832) 1.176 17.225 ( 0.984 -0.984 -0.583) 1.509 21.987 ( 0.135 -0.135 0.685) 0.711 22.929 ( 3.642 -3.642 -0.543) 5.179 22.972 ( 5.672 -5.672 -0.584) 8.043 23.991 ( 0.546 -0.546 4.028) 4.101 24.961 ( -0.599 0.599 -4.785) 4.860 25.836 ( -1.386 1.386 -0.141) 1.966 25.840 ( -1.214 1.214 -0.078) 1.718 36.969 ( -3.271 3.271 2.019) 5.047 46.405 ( 0.425 -0.425 -0.942) 1.118 46.425 ( 1.258 -1.258 -0.496) 1.847 53.634 ( 0.293 -0.293 0.436) 0.602 53.649 ( -0.951 0.951 1.056) 1.710 ======================= Grid point 414 (127/144) ======================= q-point: (-0.58 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( -0.000 4.448 1.603) 4.729 2.730 ( 0.000 -7.081 -11.560) 13.557 2.866 ( 0.000 -8.288 0.386) 8.297 3.245 ( -0.000 6.370 8.650) 10.742 3.813 ( 0.000 -1.694 -7.267) 7.461 4.210 ( -0.000 2.879 4.832) 5.625 4.374 ( -0.000 1.427 -0.256) 1.450 4.478 ( 0.000 -0.421 -7.019) 7.031 4.930 ( -0.000 6.153 -0.883) 6.216 16.546 ( 0.000 0.631 -2.687) 2.760 17.211 ( -0.000 0.678 -0.620) 0.919 17.283 ( 0.000 -1.324 1.391) 1.921 21.990 ( 0.000 -0.536 0.332) 0.631 22.908 ( 0.000 -0.669 -0.265) 0.720 23.451 ( 0.000 -14.076 0.613) 14.090 23.989 ( 0.000 -2.513 1.219) 2.793 24.979 ( -0.000 2.217 -1.738) 2.817 25.759 ( -0.000 2.666 -0.192) 2.672 25.791 ( -0.000 1.842 -0.036) 1.842 36.805 ( -0.000 4.398 0.190) 4.402 46.040 ( -0.000 8.671 0.158) 8.672 46.948 ( 0.000 -13.648 -3.408) 14.067 53.519 ( -0.000 3.304 0.061) 3.304 53.721 ( 0.000 -2.584 -0.199) 2.592 ======================= Grid point 415 (128/144) ======================= q-point: (-0.58 -0.28 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 700 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( -4.861 -4.236 -6.320) 9.029 2.742 ( 6.429 -2.634 -4.199) 8.118 2.803 ( 2.930 -5.035 0.484) 5.845 3.428 ( 6.486 4.960 6.274) 10.297 3.673 ( -2.451 -9.033 -0.532) 9.375 4.224 ( -4.696 6.299 -0.053) 7.857 4.339 ( -3.851 0.815 -8.184) 9.082 4.578 ( 5.775 -0.961 -5.051) 7.732 5.033 ( -3.540 6.898 3.378) 8.457 16.556 ( 0.605 -0.271 -2.680) 2.761 17.228 ( 0.922 0.193 -0.386) 1.018 17.255 ( 0.039 -1.516 0.466) 1.586 21.981 ( 0.002 -0.331 0.384) 0.507 22.962 ( 6.967 -0.904 -0.120) 7.026 23.181 ( 0.886 -13.424 0.176) 13.454 23.958 ( 0.986 -1.762 1.771) 2.686 25.006 ( -1.126 1.812 -2.381) 3.197 25.800 ( -1.039 2.500 -0.126) 2.710 25.812 ( -1.412 1.765 -0.034) 2.260 36.864 ( -2.810 4.409 0.940) 5.313 46.283 ( 7.398 8.822 -0.240) 11.516 46.628 ( -5.830 -12.760 -1.468) 14.105 53.569 ( -1.643 3.062 0.595) 3.526 53.687 ( 1.784 -2.612 -0.260) 3.174 ======================= Grid point 424 (129/144) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 0.000 0.000 -20.797) 20.797 1.772 ( 0.000 0.000 -20.797) 20.797 3.267 ( -0.000 -0.000 14.446) 14.446 3.306 ( 0.000 0.000 -38.015) 38.015 3.666 ( -0.000 -0.000 4.098) 4.098 3.666 ( -0.000 -0.000 4.098) 4.098 4.454 ( -0.000 -0.000 0.558) 0.558 4.454 ( -0.000 -0.000 0.558) 0.558 5.375 ( -0.000 -0.000 1.292) 1.292 16.380 ( 0.000 0.000 -5.539) 5.539 17.181 ( 0.000 0.000 -1.471) 1.471 17.181 ( 0.000 0.000 -1.471) 1.471 21.998 ( -0.000 -0.000 0.739) 0.739 22.831 ( 0.000 0.000 -1.774) 1.774 22.831 ( 0.000 0.000 -1.774) 1.774 24.081 ( -0.000 -0.000 5.879) 5.879 24.863 ( 0.000 0.000 -5.941) 5.941 25.862 ( 0.000 0.000 -0.157) 0.157 25.862 ( 0.000 0.000 -0.157) 0.157 37.082 ( -0.000 -0.000 1.993) 1.993 46.380 ( 0.000 0.000 -1.293) 1.293 46.380 ( 0.000 0.000 -1.293) 1.293 53.604 ( -0.000 -0.000 0.114) 0.114 53.742 ( -0.000 -0.000 2.673) 2.673 ======================= Grid point 447 (130/144) ======================= q-point: ( 0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( -0.000 11.033 0.000) 11.033 2.881 ( -0.000 14.405 0.000) 14.405 3.053 ( 0.000 -9.403 -0.000) 9.403 3.082 ( 0.000 -10.190 -0.000) 10.190 3.790 ( -0.000 14.013 0.000) 14.013 4.115 ( 0.000 -0.339 -0.000) 0.339 4.360 ( -0.000 0.333 0.000) 0.333 4.478 ( -0.000 3.143 0.000) 3.143 4.958 ( 0.000 -4.466 -0.000) 4.466 16.547 ( -0.000 2.141 0.000) 2.141 17.200 ( -0.000 1.098 0.000) 1.098 17.278 ( 0.000 -0.033 -0.000) 0.033 21.998 ( 0.000 -0.553 -0.000) 0.553 22.914 ( -0.000 0.331 0.000) 0.331 23.668 ( 0.000 -8.842 -0.000) 8.842 24.043 ( 0.000 -3.919 -0.000) 3.919 24.941 ( -0.000 3.113 0.000) 3.113 25.718 ( -0.000 1.656 0.000) 1.656 25.761 ( -0.000 1.186 0.000) 1.186 36.737 ( -0.000 2.734 0.000) 2.734 45.896 ( -0.000 5.780 0.000) 5.780 47.231 ( 0.000 -10.736 -0.000) 10.736 53.473 ( -0.000 1.569 0.000) 1.569 53.764 ( 0.000 -1.540 -0.000) 1.540 ======================= Grid point 448 (131/144) ======================= q-point: ( 0.30 -0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( -4.661 1.197 -0.000) 4.813 2.690 ( -5.978 -2.300 -0.000) 6.405 3.070 ( 9.281 -5.720 0.000) 10.902 3.205 ( 7.020 6.366 0.000) 9.477 3.882 ( -5.556 -8.044 -0.000) 9.777 4.064 ( -2.576 9.180 -0.000) 9.535 4.351 ( -2.374 2.456 -0.000) 3.416 4.639 ( 7.348 1.246 0.000) 7.453 4.914 ( -2.581 1.873 -0.000) 3.189 16.582 ( 0.907 0.490 0.000) 1.031 17.224 ( 0.736 0.652 0.000) 0.984 17.270 ( 0.073 -0.862 -0.000) 0.866 21.985 ( -0.202 -0.464 -0.000) 0.506 22.977 ( 6.681 -0.518 0.000) 6.701 23.442 ( -0.171 -13.437 -0.000) 13.438 23.988 ( 1.070 -2.859 0.000) 3.053 24.983 ( -1.307 2.677 -0.000) 2.979 25.751 ( -0.931 2.573 -0.000) 2.736 25.778 ( -1.353 1.802 -0.000) 2.253 36.773 ( -3.080 4.180 -0.000) 5.192 46.109 ( 7.224 8.968 0.000) 11.515 46.916 ( -6.764 -14.221 -0.000) 15.748 53.508 ( -1.082 2.742 -0.000) 2.947 53.741 ( 1.690 -2.511 0.000) 3.027 ======================= Grid point 449 (132/144) ======================= q-point: ( 0.30 0.70 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( -2.648 2.648 -0.000) 3.745 2.694 ( -1.031 1.031 -0.000) 1.458 3.094 ( 10.178 -10.178 0.000) 14.394 3.457 ( 0.469 -0.469 0.000) 0.663 3.615 ( -1.397 1.397 -0.000) 1.976 4.146 ( -1.241 1.241 -0.000) 1.756 4.351 ( -3.953 3.953 -0.000) 5.591 4.728 ( 3.160 -3.160 0.000) 4.469 4.911 ( -4.338 4.338 -0.000) 6.134 16.596 ( 0.692 -0.692 0.000) 0.979 17.250 ( 0.547 -0.547 0.000) 0.774 17.250 ( 0.393 -0.393 0.000) 0.555 21.978 ( 0.070 -0.070 0.000) 0.099 23.101 ( 5.125 -5.125 0.000) 7.248 23.240 ( 7.379 -7.379 0.000) 10.435 23.972 ( 2.020 -2.020 0.000) 2.856 24.996 ( -2.194 2.194 -0.000) 3.103 25.773 ( -2.012 2.012 -0.000) 2.845 25.777 ( -2.023 2.023 -0.000) 2.862 36.783 ( -4.501 4.501 -0.000) 6.366 46.468 ( 1.393 -1.393 0.000) 1.971 46.506 ( 1.654 -1.654 0.000) 2.340 53.524 ( -2.240 2.240 -0.000) 3.168 53.733 ( 2.477 -2.477 0.000) 3.503 ======================= Grid point 458 (133/144) ======================= q-point: (-0.41 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 0.000 -5.390 -16.817) 17.659 2.217 ( 0.000 -8.211 -16.233) 18.191 3.000 ( -0.000 0.793 12.575) 12.600 3.551 ( -0.000 2.070 6.086) 6.428 3.604 ( 0.000 -3.106 3.290) 4.524 3.971 ( 0.000 -1.907 -27.508) 27.574 4.435 ( -0.000 1.241 0.124) 1.247 4.438 ( -0.000 1.118 0.097) 1.122 5.275 ( -0.000 5.514 3.442) 6.500 16.478 ( 0.000 -0.188 -4.502) 4.506 17.205 ( 0.000 -0.032 -1.021) 1.021 17.221 ( 0.000 -1.644 -0.675) 1.777 21.985 ( -0.000 -0.201 0.712) 0.740 22.863 ( 0.000 -0.714 -0.881) 1.134 22.946 ( 0.000 -9.055 -0.558) 9.072 23.986 ( -0.000 -0.496 4.281) 4.309 24.967 ( 0.000 0.532 -5.061) 5.089 25.848 ( -0.000 1.574 -0.117) 1.579 25.853 ( -0.000 1.077 -0.089) 1.081 37.001 ( -0.000 3.409 2.353) 4.143 46.345 ( -0.000 5.301 -0.454) 5.320 46.468 ( 0.000 -7.136 -0.791) 7.180 53.621 ( 0.000 -1.746 -0.088) 1.749 53.669 ( -0.000 2.647 1.873) 3.242 ======================= Grid point 490 (134/144) ======================= q-point: (-0.53 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( 0.000 -7.823 -11.036) 13.527 2.601 ( 0.000 -6.833 -6.438) 9.388 2.791 ( -0.000 0.255 6.767) 6.772 3.361 ( -0.000 5.151 6.632) 8.397 3.694 ( 0.000 -9.167 -1.001) 9.221 4.281 ( -0.000 4.669 -3.573) 5.879 4.406 ( -0.000 1.758 -0.121) 1.762 4.486 ( 0.000 0.711 -9.972) 9.998 5.069 ( -0.000 7.356 3.676) 8.223 16.550 ( 0.000 -0.093 -2.705) 2.707 17.219 ( 0.000 0.184 -0.578) 0.607 17.255 ( 0.000 -1.566 0.504) 1.645 21.981 ( 0.000 -0.442 0.403) 0.598 22.891 ( 0.000 -1.002 -0.308) 1.048 23.174 ( 0.000 -13.971 0.253) 13.973 23.949 ( 0.000 -1.735 1.888) 2.564 25.017 ( 0.000 1.759 -2.511) 3.066 25.810 ( -0.000 2.554 -0.121) 2.557 25.826 ( -0.000 1.788 -0.037) 1.789 36.891 ( -0.000 4.358 0.989) 4.468 46.210 ( -0.000 8.647 0.030) 8.648 46.686 ( 0.000 -13.022 -1.639) 13.125 53.586 ( -0.000 3.420 0.576) 3.469 53.668 ( 0.000 -2.751 -0.151) 2.755 ======================= Grid point 491 (135/144) ======================= q-point: (-0.53 -0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 0.398 -0.398 -8.670) 8.688 2.590 ( 8.540 -8.540 -11.247) 16.504 2.799 ( -0.624 0.624 7.625) 7.676 3.487 ( 1.441 -1.441 5.806) 6.154 3.522 ( 3.041 -3.041 2.690) 5.073 4.341 ( -5.138 5.138 0.532) 7.286 4.368 ( -2.299 2.299 -12.907) 13.310 4.542 ( 2.901 -2.901 -5.820) 7.120 5.143 ( -4.227 4.227 5.283) 7.978 16.550 ( 0.327 -0.327 -2.638) 2.678 17.228 ( 0.450 -0.450 -0.370) 0.736 17.232 ( 0.615 -0.615 -0.136) 0.880 21.976 ( 0.181 -0.181 0.434) 0.504 22.934 ( 3.379 -3.379 -0.101) 4.779 22.979 ( 5.520 -5.520 -0.190) 7.809 23.932 ( 0.934 -0.934 2.176) 2.545 25.034 ( -1.041 1.041 -2.856) 3.213 25.839 ( -1.339 1.339 -0.089) 1.896 25.841 ( -1.229 1.229 -0.029) 1.739 36.934 ( -2.731 2.731 1.486) 4.138 46.417 ( 0.784 -0.784 -0.448) 1.196 46.433 ( 1.481 -1.481 -0.375) 2.128 53.617 ( -1.696 1.696 0.901) 2.562 53.646 ( 1.489 -1.489 -0.131) 2.110 ======================= Grid point 522 (136/144) ======================= q-point: ( 0.35 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( -0.000 5.540 0.000) 5.540 2.873 ( 0.000 -10.053 -0.000) 10.053 2.875 ( 0.000 -8.917 -0.000) 8.917 3.130 ( -0.000 10.149 0.000) 10.149 3.906 ( 0.000 -5.268 -0.000) 5.268 4.143 ( -0.000 6.858 0.000) 6.858 4.377 ( -0.000 1.343 0.000) 1.343 4.543 ( -0.000 3.619 0.000) 3.619 4.941 ( -0.000 2.463 0.000) 2.463 16.573 ( -0.000 0.674 0.000) 0.674 17.217 ( -0.000 0.669 0.000) 0.669 17.269 ( 0.000 -0.861 -0.000) 0.861 21.987 ( 0.000 -0.575 -0.000) 0.575 22.911 ( 0.000 -0.633 -0.000) 0.633 23.444 ( 0.000 -13.929 -0.000) 13.929 23.978 ( 0.000 -2.908 -0.000) 2.908 24.996 ( -0.000 2.658 0.000) 2.658 25.761 ( -0.000 2.627 0.000) 2.627 25.791 ( -0.000 1.842 0.000) 1.842 36.803 ( -0.000 4.025 0.000) 4.025 46.038 ( -0.000 8.743 0.000) 8.743 46.983 ( 0.000 -14.666 -0.000) 14.666 53.519 ( -0.000 3.065 0.000) 3.065 53.723 ( 0.000 -2.606 -0.000) 2.606 ======================= Grid point 523 (137/144) ======================= q-point: ( 0.35 0.65 -0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( -6.252 -2.823 -0.000) 6.860 2.704 ( -0.200 1.590 0.000) 1.603 2.890 ( 10.661 -10.262 0.000) 14.797 3.353 ( 6.296 6.442 0.000) 9.008 3.680 ( -2.708 -11.889 -0.000) 12.194 4.217 ( -5.631 6.994 -0.000) 8.980 4.410 ( -1.509 3.242 -0.000) 3.577 4.654 ( 3.949 0.371 0.000) 3.967 4.989 ( -3.207 4.899 -0.000) 5.855 16.583 ( 0.583 -0.294 0.000) 0.653 17.232 ( 0.720 0.145 0.000) 0.735 17.250 ( 0.082 -1.092 -0.000) 1.095 21.977 ( 0.021 -0.363 -0.000) 0.364 22.963 ( 6.773 -0.923 0.000) 6.835 23.179 ( 0.976 -13.213 -0.000) 13.249 23.942 ( 1.101 -2.025 0.000) 2.305 25.029 ( -1.256 2.122 -0.000) 2.466 25.801 ( -1.033 2.472 -0.000) 2.680 25.813 ( -1.416 1.766 -0.000) 2.263 36.854 ( -2.766 4.089 -0.000) 4.936 46.285 ( 7.689 8.940 0.000) 11.792 46.643 ( -6.008 -13.504 -0.000) 14.780 53.563 ( -1.643 2.823 -0.000) 3.267 53.690 ( 1.873 -2.625 0.000) 3.224 ======================= Grid point 534 (138/144) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 0.000 0.000 -17.457) 17.457 2.133 ( 0.000 0.000 -17.457) 17.457 3.007 ( -0.000 -0.000 12.703) 12.703 3.570 ( -0.000 -0.000 5.919) 5.919 3.570 ( -0.000 -0.000 5.919) 5.919 3.957 ( 0.000 0.000 -31.014) 31.014 4.448 ( -0.000 -0.000 0.151) 0.151 4.448 ( -0.000 -0.000 0.151) 0.151 5.328 ( -0.000 -0.000 3.855) 3.855 16.476 ( 0.000 0.000 -4.530) 4.530 17.204 ( 0.000 0.000 -1.004) 1.004 17.204 ( 0.000 0.000 -1.004) 1.004 21.983 ( -0.000 -0.000 0.743) 0.743 22.856 ( 0.000 0.000 -0.900) 0.900 22.856 ( 0.000 0.000 -0.900) 0.900 23.981 ( -0.000 -0.000 4.551) 4.551 24.972 ( 0.000 0.000 -5.359) 5.359 25.864 ( 0.000 0.000 -0.093) 0.093 25.864 ( 0.000 0.000 -0.093) 0.093 37.035 ( -0.000 -0.000 2.787) 2.787 46.397 ( 0.000 0.000 -0.517) 0.517 46.397 ( 0.000 0.000 -0.517) 0.517 53.604 ( 0.000 0.000 -0.059) 0.059 53.695 ( -0.000 -0.000 2.219) 2.219 ======================= Grid point 569 (139/144) ======================= q-point: (-0.48 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 0.000 -4.696 -11.168) 12.115 2.468 ( 0.000 -5.789 -9.944) 11.507 2.805 ( -0.000 0.660 7.587) 7.616 3.434 ( -0.000 2.512 5.701) 6.230 3.528 ( 0.000 -6.974 3.807) 7.945 4.374 ( 0.000 4.677 -8.714) 9.890 4.435 ( -0.000 1.188 -0.050) 1.189 4.487 ( 0.000 -0.874 -10.758) 10.793 5.185 ( -0.000 4.440 5.875) 7.364 16.546 ( 0.000 -0.227 -2.605) 2.615 17.220 ( 0.000 -0.080 -0.515) 0.521 17.229 ( 0.000 -1.030 -0.213) 1.052 21.974 ( -0.000 -0.248 0.452) 0.516 22.874 ( 0.000 -0.704 -0.307) 0.768 22.952 ( 0.000 -8.597 -0.133) 8.598 23.923 ( -0.000 -0.909 2.318) 2.490 25.044 ( 0.000 1.009 -3.021) 3.185 25.850 ( -0.000 1.526 -0.063) 1.527 25.855 ( -0.000 1.081 -0.039) 1.082 36.961 ( -0.000 2.704 1.709) 3.198 46.349 ( -0.000 5.390 -0.055) 5.390 46.480 ( 0.000 -7.922 -0.474) 7.937 53.623 ( 0.000 -1.790 -0.108) 1.794 53.641 ( -0.000 2.131 1.058) 2.379 ======================= Grid point 601 (140/144) ======================= q-point: ( 0.40 0.60 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 0.000 -1.689 -0.000) 1.689 2.694 ( 0.000 -8.282 -0.000) 8.282 2.740 ( 0.000 -3.447 -0.000) 3.447 3.286 ( -0.000 6.260 0.000) 6.260 3.704 ( 0.000 -12.720 -0.000) 12.720 4.298 ( -0.000 7.550 0.000) 7.550 4.407 ( -0.000 1.705 0.000) 1.705 4.610 ( -0.000 3.238 0.000) 3.238 5.021 ( -0.000 4.986 0.000) 4.986 16.577 ( 0.000 -0.154 -0.000) 0.154 17.225 ( -0.000 0.146 0.000) 0.146 17.249 ( 0.000 -1.108 -0.000) 1.108 21.977 ( 0.000 -0.474 -0.000) 0.474 22.894 ( 0.000 -1.000 -0.000) 1.000 23.171 ( 0.000 -13.762 -0.000) 13.762 23.931 ( 0.000 -2.015 -0.000) 2.015 25.042 ( -0.000 2.091 0.000) 2.091 25.811 ( -0.000 2.518 0.000) 2.518 25.827 ( -0.000 1.789 0.000) 1.789 36.882 ( -0.000 3.931 0.000) 3.931 46.210 ( -0.000 8.701 0.000) 8.701 46.703 ( 0.000 -13.842 -0.000) 13.842 53.580 ( -0.000 3.146 0.000) 3.146 53.670 ( 0.000 -2.776 -0.000) 2.776 ======================= Grid point 603 (141/144) ======================= q-point: ( 0.40 0.60 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( -0.931 0.931 -0.000) 1.316 2.705 ( 8.746 -8.746 0.000) 12.368 2.726 ( -0.621 0.621 -0.000) 0.878 3.423 ( 1.049 -1.049 0.000) 1.484 3.494 ( 4.443 -4.443 0.000) 6.284 4.336 ( -5.432 5.432 -0.000) 7.682 4.452 ( -0.607 0.607 -0.000) 0.858 4.658 ( -0.190 0.190 -0.000) 0.269 5.072 ( -3.317 3.317 -0.000) 4.691 16.575 ( 0.368 -0.368 0.000) 0.521 17.231 ( 0.394 -0.394 0.000) 0.557 17.232 ( 0.442 -0.442 0.000) 0.625 21.971 ( 0.199 -0.199 0.000) 0.281 22.935 ( 3.284 -3.284 0.000) 4.644 22.981 ( 5.478 -5.478 0.000) 7.748 23.912 ( 1.075 -1.075 0.000) 1.520 25.062 ( -1.206 1.206 -0.000) 1.706 25.839 ( -1.315 1.315 -0.000) 1.860 25.841 ( -1.235 1.235 -0.000) 1.747 36.919 ( -2.513 2.513 -0.000) 3.553 46.422 ( 0.950 -0.950 0.000) 1.344 46.437 ( 1.641 -1.641 0.000) 2.321 53.608 ( -1.733 1.733 -0.000) 2.450 53.647 ( 1.699 -1.699 0.000) 2.403 ======================= Grid point 646 (142/144) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 0.000 0.000 -11.302) 11.302 2.409 ( 0.000 0.000 -11.302) 11.302 2.812 ( -0.000 -0.000 7.590) 7.590 3.458 ( -0.000 -0.000 5.443) 5.443 3.458 ( -0.000 -0.000 5.443) 5.443 4.447 ( 0.000 0.000 -0.030) 0.030 4.447 ( 0.000 0.000 -0.030) 0.030 4.452 ( 0.000 0.000 -21.044) 21.044 5.228 ( -0.000 -0.000 6.551) 6.551 16.544 ( 0.000 0.000 -2.548) 2.548 17.218 ( 0.000 0.000 -0.488) 0.488 17.218 ( 0.000 0.000 -0.488) 0.488 21.972 ( -0.000 -0.000 0.470) 0.470 22.867 ( 0.000 0.000 -0.302) 0.302 22.867 ( 0.000 0.000 -0.302) 0.302 23.915 ( -0.000 -0.000 2.470) 2.470 25.054 ( 0.000 0.000 -3.200) 3.200 25.865 ( 0.000 0.000 -0.040) 0.040 25.865 ( 0.000 0.000 -0.040) 0.040 36.988 ( -0.000 -0.000 2.001) 2.001 46.402 ( 0.000 0.000 -0.086) 0.086 46.402 ( 0.000 0.000 -0.086) 0.086 53.605 ( 0.000 0.000 -0.091) 0.091 53.662 ( -0.000 -0.000 1.260) 1.260 ======================= Grid point 681 (143/144) ======================= q-point: ( 0.45 0.55 -0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( 0.000 -4.215 -0.000) 4.215 2.568 ( 0.000 -4.691 -0.000) 4.691 2.732 ( -0.000 0.553 0.000) 0.553 3.372 ( -0.000 2.881 0.000) 2.881 3.487 ( 0.000 -8.824 -0.000) 8.824 4.410 ( -0.000 3.957 0.000) 3.957 4.436 ( -0.000 1.166 0.000) 1.166 4.661 ( -0.000 1.900 0.000) 1.900 5.105 ( -0.000 3.352 0.000) 3.352 16.571 ( 0.000 -0.293 -0.000) 0.293 17.224 ( 0.000 -0.109 -0.000) 0.109 17.230 ( 0.000 -0.746 -0.000) 0.746 21.970 ( 0.000 -0.266 -0.000) 0.266 22.877 ( 0.000 -0.711 -0.000) 0.711 22.953 ( 0.000 -8.440 -0.000) 8.440 23.901 ( 0.000 -1.059 -0.000) 1.059 25.074 ( -0.000 1.187 0.000) 1.187 25.851 ( -0.000 1.502 0.000) 1.502 25.855 ( -0.000 1.082 0.000) 1.082 36.944 ( -0.000 2.416 0.000) 2.416 46.349 ( -0.000 5.419 0.000) 5.419 46.485 ( 0.000 -8.350 -0.000) 8.350 53.624 ( 0.000 -1.807 -0.000) 1.807 53.631 ( -0.000 1.937 0.000) 1.937 ======================= Grid point 759 (144/144) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.522 ( -0.000 -0.000 0.000) 0.000 2.522 ( -0.000 -0.000 0.000) 0.000 2.738 ( -0.000 -0.000 0.000) 0.000 3.399 ( -0.000 -0.000 0.000) 0.000 3.399 ( -0.000 -0.000 0.000) 0.000 4.447 ( -0.000 -0.000 0.000) 0.000 4.447 ( -0.000 -0.000 0.000) 0.000 4.679 ( -0.000 -0.000 0.000) 0.000 5.138 ( -0.000 -0.000 0.000) 0.000 16.568 ( -0.000 -0.000 0.000) 0.000 17.223 ( -0.000 -0.000 0.000) 0.000 17.223 ( -0.000 -0.000 0.000) 0.000 21.967 ( -0.000 -0.000 0.000) 0.000 22.869 ( -0.000 -0.000 0.000) 0.000 22.869 ( -0.000 -0.000 0.000) 0.000 23.891 ( -0.000 -0.000 0.000) 0.000 25.085 ( -0.000 -0.000 0.000) 0.000 25.866 ( -0.000 -0.000 0.000) 0.000 25.866 ( -0.000 -0.000 0.000) 0.000 36.968 ( -0.000 -0.000 0.000) 0.000 46.403 ( -0.000 -0.000 0.000) 0.000 46.403 ( -0.000 -0.000 0.000) 0.000 53.606 ( -0.000 -0.000 0.000) 0.000 53.650 ( -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 3/33600 10.0 3350.583 3350.583 4611.668 -0.000 -0.000 0.000 3/33600 20.0 658.092 658.092 664.340 0.000 0.000 0.000 3/33600 30.0 192.847 192.847 194.582 0.000 0.000 0.000 3/33600 40.0 102.965 102.965 105.028 0.000 0.000 0.000 3/33600 50.0 71.537 71.537 73.575 0.000 0.000 0.000 3/33600 60.0 56.079 56.079 57.921 0.000 0.000 0.000 3/33600 70.0 46.770 46.770 48.395 0.000 0.000 0.000 3/33600 80.0 40.420 40.420 41.852 0.000 0.000 0.000 3/33600 90.0 35.727 35.727 37.000 0.000 0.000 0.000 3/33600 100.0 32.070 32.070 33.211 0.000 0.000 0.000 3/33600 110.0 29.112 29.112 30.144 0.000 0.000 0.000 3/33600 120.0 26.653 26.653 27.593 0.000 0.000 0.000 3/33600 130.0 24.565 24.565 25.429 0.000 0.000 0.000 3/33600 140.0 22.765 22.765 23.562 0.000 0.000 0.000 3/33600 150.0 21.193 21.193 21.932 0.000 0.000 0.000 3/33600 160.0 19.808 19.808 20.497 0.000 0.000 0.000 3/33600 170.0 18.578 18.578 19.223 0.000 0.000 0.000 3/33600 180.0 17.480 17.480 18.087 0.000 0.000 0.000 3/33600 190.0 16.494 16.494 17.067 0.000 0.000 0.000 3/33600 200.0 15.606 15.606 16.149 0.000 0.000 0.000 3/33600 210.0 14.802 14.802 15.319 0.000 0.000 0.000 3/33600 220.0 14.073 14.073 14.566 0.000 0.000 0.000 3/33600 230.0 13.408 13.408 13.880 0.000 0.000 0.000 3/33600 240.0 12.801 12.801 13.253 0.000 0.000 0.000 3/33600 250.0 12.244 12.244 12.678 0.000 0.000 0.000 3/33600 260.0 11.732 11.732 12.149 0.000 0.000 0.000 3/33600 270.0 11.260 11.260 11.661 0.000 0.000 0.000 3/33600 280.0 10.824 10.824 11.211 0.000 0.000 0.000 3/33600 290.0 10.420 10.420 10.793 0.000 0.000 0.000 3/33600 300.0 10.044 10.044 10.404 0.000 0.000 0.000 3/33600 310.0 9.695 9.695 10.043 0.000 0.000 0.000 3/33600 320.0 9.369 9.369 9.705 0.000 0.000 0.000 3/33600 330.0 9.064 9.064 9.389 0.000 0.000 0.000 3/33600 340.0 8.778 8.778 9.093 0.000 0.000 0.000 3/33600 350.0 8.510 8.510 8.815 0.000 0.000 0.000 3/33600 360.0 8.258 8.258 8.554 0.000 0.000 0.000 3/33600 370.0 8.021 8.021 8.307 0.000 0.000 0.000 3/33600 380.0 7.797 7.797 8.075 0.000 0.000 0.000 3/33600 390.0 7.585 7.585 7.855 0.000 0.000 0.000 3/33600 400.0 7.385 7.385 7.647 0.000 0.000 0.000 3/33600 410.0 7.195 7.195 7.450 0.000 0.000 0.000 3/33600 420.0 7.015 7.015 7.262 0.000 0.000 0.000 3/33600 430.0 6.844 6.844 7.084 0.000 0.000 0.000 3/33600 440.0 6.681 6.681 6.915 0.000 0.000 0.000 3/33600 450.0 6.526 6.526 6.753 0.000 0.000 0.000 3/33600 460.0 6.379 6.379 6.599 0.000 0.000 0.000 3/33600 470.0 6.238 6.238 6.452 0.000 0.000 0.000 3/33600 480.0 6.103 6.103 6.312 0.000 0.000 0.000 3/33600 490.0 5.974 5.974 6.177 0.000 0.000 0.000 3/33600 500.0 5.850 5.850 6.049 0.000 0.000 0.000 3/33600 510.0 5.732 5.732 5.925 0.000 0.000 0.000 3/33600 520.0 5.618 5.618 5.807 0.000 0.000 0.000 3/33600 530.0 5.510 5.510 5.693 0.000 0.000 0.000 3/33600 540.0 5.405 5.405 5.583 0.000 0.000 0.000 3/33600 550.0 5.304 5.304 5.478 0.000 0.000 0.000 3/33600 560.0 5.207 5.207 5.377 0.000 0.000 0.000 3/33600 570.0 5.114 5.114 5.280 0.000 0.000 0.000 3/33600 580.0 5.024 5.024 5.186 0.000 0.000 0.000 3/33600 590.0 4.937 4.937 5.095 0.000 0.000 0.000 3/33600 600.0 4.854 4.854 5.007 0.000 0.000 0.000 3/33600 610.0 4.773 4.773 4.923 0.000 0.000 0.000 3/33600 620.0 4.695 4.695 4.841 0.000 0.000 0.000 3/33600 630.0 4.619 4.619 4.762 0.000 0.000 0.000 3/33600 640.0 4.546 4.546 4.686 0.000 0.000 0.000 3/33600 650.0 4.476 4.476 4.612 0.000 0.000 0.000 3/33600 660.0 4.407 4.407 4.540 0.000 0.000 0.000 3/33600 670.0 4.341 4.341 4.471 0.000 0.000 0.000 3/33600 680.0 4.277 4.277 4.404 0.000 0.000 0.000 3/33600 690.0 4.214 4.214 4.339 0.000 0.000 0.000 3/33600 700.0 4.154 4.154 4.275 0.000 0.000 0.000 3/33600 710.0 4.095 4.095 4.214 0.000 0.000 0.000 3/33600 720.0 4.038 4.038 4.154 0.000 0.000 0.000 3/33600 730.0 3.982 3.982 4.096 0.000 0.000 0.000 3/33600 740.0 3.928 3.928 4.040 0.000 0.000 0.000 3/33600 750.0 3.876 3.876 3.985 0.000 0.000 0.000 3/33600 760.0 3.825 3.825 3.931 0.000 0.000 0.000 3/33600 770.0 3.775 3.775 3.879 0.000 0.000 0.000 3/33600 780.0 3.727 3.727 3.829 0.000 0.000 0.000 3/33600 790.0 3.680 3.680 3.780 0.000 0.000 0.000 3/33600 800.0 3.634 3.634 3.732 0.000 0.000 0.000 3/33600 810.0 3.589 3.589 3.685 0.000 0.000 0.000 3/33600 820.0 3.546 3.546 3.639 0.000 0.000 0.000 3/33600 830.0 3.503 3.503 3.595 0.000 0.000 0.000 3/33600 840.0 3.462 3.462 3.551 0.000 0.000 0.000 3/33600 850.0 3.421 3.421 3.509 0.000 0.000 0.000 3/33600 860.0 3.382 3.382 3.468 0.000 0.000 0.000 3/33600 870.0 3.343 3.343 3.427 0.000 0.000 0.000 3/33600 880.0 3.305 3.305 3.388 0.000 0.000 0.000 3/33600 890.0 3.268 3.268 3.350 0.000 0.000 0.000 3/33600 900.0 3.232 3.232 3.312 0.000 0.000 0.000 3/33600 910.0 3.197 3.197 3.275 0.000 0.000 0.000 3/33600 920.0 3.163 3.163 3.239 0.000 0.000 0.000 3/33600 930.0 3.129 3.129 3.204 0.000 0.000 0.000 3/33600 940.0 3.096 3.096 3.170 0.000 0.000 0.000 3/33600 950.0 3.064 3.064 3.136 0.000 0.000 0.000 3/33600 960.0 3.032 3.032 3.103 0.000 0.000 0.000 3/33600 970.0 3.001 3.001 3.071 0.000 0.000 0.000 3/33600 980.0 2.971 2.971 3.039 0.000 0.000 0.000 3/33600 990.0 2.942 2.942 3.008 0.000 0.000 0.000 3/33600 1000.0 2.912 2.912 2.978 0.000 0.000 0.000 3/33600 Thermal conductivity related properties were written into "kappa-m110140.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:27:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|