----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:53:49]------------------------- 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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.663654179757060 0.000000000000000 0.000000000000000 b -1.831827089878530 3.172817590350654 0.000000000000000 c 0.000000000000000 0.000000000000000 8.088253140000001 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 *2 N 0.00000000000000 0.00000000000000 0.65258905516528 14.007 3 N 0.00000000000000 0.00000000000000 0.34741094483472 14.007 *4 O 0.33333333333333 0.66666666666667 0.89776059371508 15.999 5 O 0.66666666666667 0.33333333333333 0.10223940628492 15.999 *6 Ho 0.66666666666667 0.33333333333333 0.82359736256270 164.930 7 Ho 0.33333333333333 0.66666666666667 0.17640263743730 164.930 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.663654179757060 0.000000000000000 0.000000000000000 b -1.831827089878530 3.172817590350654 0.000000000000000 c 0.000000000000000 0.000000000000000 8.088253140000001 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 1 *2 N 0.00000000000000 0.00000000000000 0.65258905516528 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.34741094483472 14.007 > 3 *4 O 0.33333333333333 0.66666666666667 0.89776059371508 15.999 > 4 5 O 0.66666666666667 0.33333333333333 0.10223940628492 15.999 > 5 *6 Ho 0.66666666666667 0.33333333333333 0.82359736256270 164.930 > 6 7 Ho 0.33333333333333 0.66666666666667 0.17640263743730 164.930 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.990962539271180 0.000000000000000 0.000000000000000 b -5.495481269635590 9.518452771051962 0.000000000000000 c 0.000000000000000 0.000000000000000 16.176506280000002 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 *19 N 0.00000000000000 0.00000000000000 0.32629452758264 14.007 > 2 20 N 0.33333333333333 0.00000000000000 0.32629452758264 14.007 > 2 21 N 0.66666666666667 0.00000000000000 0.32629452758264 14.007 > 2 22 N 0.00000000000000 0.33333333333333 0.32629452758264 14.007 > 2 23 N 0.33333333333333 0.33333333333333 0.32629452758264 14.007 > 2 24 N 0.66666666666667 0.33333333333333 0.32629452758264 14.007 > 2 25 N 0.00000000000000 0.66666666666667 0.32629452758264 14.007 > 2 26 N 0.33333333333333 0.66666666666667 0.32629452758264 14.007 > 2 27 N 0.66666666666667 0.66666666666667 0.32629452758264 14.007 > 2 28 N 0.00000000000000 0.00000000000000 0.82629452758264 14.007 > 2 29 N 0.33333333333333 0.00000000000000 0.82629452758264 14.007 > 2 30 N 0.66666666666667 0.00000000000000 0.82629452758264 14.007 > 2 31 N 0.00000000000000 0.33333333333333 0.82629452758264 14.007 > 2 32 N 0.33333333333333 0.33333333333333 0.82629452758264 14.007 > 2 33 N 0.66666666666667 0.33333333333333 0.82629452758264 14.007 > 2 34 N 0.00000000000000 0.66666666666667 0.82629452758264 14.007 > 2 35 N 0.33333333333333 0.66666666666667 0.82629452758264 14.007 > 2 36 N 0.66666666666667 0.66666666666667 0.82629452758264 14.007 > 2 37 N 0.00000000000000 0.00000000000000 0.17370547241736 14.007 > 3 38 N 0.33333333333333 0.00000000000000 0.17370547241736 14.007 > 3 39 N 0.66666666666667 0.00000000000000 0.17370547241736 14.007 > 3 40 N 0.00000000000000 0.33333333333333 0.17370547241736 14.007 > 3 41 N 0.33333333333333 0.33333333333333 0.17370547241736 14.007 > 3 42 N 0.66666666666667 0.33333333333333 0.17370547241736 14.007 > 3 43 N 0.00000000000000 0.66666666666667 0.17370547241736 14.007 > 3 44 N 0.33333333333333 0.66666666666667 0.17370547241736 14.007 > 3 45 N 0.66666666666667 0.66666666666667 0.17370547241736 14.007 > 3 46 N 0.00000000000000 0.00000000000000 0.67370547241736 14.007 > 3 47 N 0.33333333333333 0.00000000000000 0.67370547241736 14.007 > 3 48 N 0.66666666666667 0.00000000000000 0.67370547241736 14.007 > 3 49 N 0.00000000000000 0.33333333333333 0.67370547241736 14.007 > 3 50 N 0.33333333333333 0.33333333333333 0.67370547241736 14.007 > 3 51 N 0.66666666666667 0.33333333333333 0.67370547241736 14.007 > 3 52 N 0.00000000000000 0.66666666666667 0.67370547241736 14.007 > 3 53 N 0.33333333333333 0.66666666666667 0.67370547241736 14.007 > 3 54 N 0.66666666666667 0.66666666666667 0.67370547241736 14.007 > 3 *55 O 0.11111111111111 0.22222222222222 0.44888029685754 15.999 > 4 56 O 0.44444444444444 0.22222222222222 0.44888029685754 15.999 > 4 57 O 0.77777777777778 0.22222222222222 0.44888029685754 15.999 > 4 58 O 0.11111111111111 0.55555555555556 0.44888029685754 15.999 > 4 59 O 0.44444444444444 0.55555555555556 0.44888029685754 15.999 > 4 60 O 0.77777777777778 0.55555555555556 0.44888029685754 15.999 > 4 61 O 0.11111111111111 0.88888888888889 0.44888029685754 15.999 > 4 62 O 0.44444444444444 0.88888888888889 0.44888029685754 15.999 > 4 63 O 0.77777777777778 0.88888888888889 0.44888029685754 15.999 > 4 64 O 0.11111111111111 0.22222222222222 0.94888029685754 15.999 > 4 65 O 0.44444444444444 0.22222222222222 0.94888029685754 15.999 > 4 66 O 0.77777777777778 0.22222222222222 0.94888029685754 15.999 > 4 67 O 0.11111111111111 0.55555555555556 0.94888029685754 15.999 > 4 68 O 0.44444444444444 0.55555555555556 0.94888029685754 15.999 > 4 69 O 0.77777777777778 0.55555555555556 0.94888029685754 15.999 > 4 70 O 0.11111111111111 0.88888888888889 0.94888029685754 15.999 > 4 71 O 0.44444444444444 0.88888888888889 0.94888029685754 15.999 > 4 72 O 0.77777777777778 0.88888888888889 0.94888029685754 15.999 > 4 73 O 0.22222222222222 0.11111111111111 0.05111970314246 15.999 > 5 74 O 0.55555555555556 0.11111111111111 0.05111970314246 15.999 > 5 75 O 0.88888888888889 0.11111111111111 0.05111970314246 15.999 > 5 76 O 0.22222222222222 0.44444444444444 0.05111970314246 15.999 > 5 77 O 0.55555555555556 0.44444444444444 0.05111970314246 15.999 > 5 78 O 0.88888888888889 0.44444444444444 0.05111970314246 15.999 > 5 79 O 0.22222222222222 0.77777777777778 0.05111970314246 15.999 > 5 80 O 0.55555555555556 0.77777777777778 0.05111970314246 15.999 > 5 81 O 0.88888888888889 0.77777777777778 0.05111970314246 15.999 > 5 82 O 0.22222222222222 0.11111111111111 0.55111970314246 15.999 > 5 83 O 0.55555555555556 0.11111111111111 0.55111970314246 15.999 > 5 84 O 0.88888888888889 0.11111111111111 0.55111970314246 15.999 > 5 85 O 0.22222222222222 0.44444444444444 0.55111970314246 15.999 > 5 86 O 0.55555555555556 0.44444444444444 0.55111970314246 15.999 > 5 87 O 0.88888888888889 0.44444444444444 0.55111970314246 15.999 > 5 88 O 0.22222222222222 0.77777777777778 0.55111970314246 15.999 > 5 89 O 0.55555555555556 0.77777777777778 0.55111970314246 15.999 > 5 90 O 0.88888888888889 0.77777777777778 0.55111970314246 15.999 > 5 *91 Ho 0.22222222222222 0.11111111111111 0.41179868128135 164.930 > 6 92 Ho 0.55555555555556 0.11111111111111 0.41179868128135 164.930 > 6 93 Ho 0.88888888888889 0.11111111111111 0.41179868128135 164.930 > 6 94 Ho 0.22222222222222 0.44444444444444 0.41179868128135 164.930 > 6 95 Ho 0.55555555555556 0.44444444444444 0.41179868128135 164.930 > 6 96 Ho 0.88888888888889 0.44444444444444 0.41179868128135 164.930 > 6 97 Ho 0.22222222222222 0.77777777777778 0.41179868128135 164.930 > 6 98 Ho 0.55555555555556 0.77777777777778 0.41179868128135 164.930 > 6 99 Ho 0.88888888888889 0.77777777777778 0.41179868128135 164.930 > 6 100 Ho 0.22222222222222 0.11111111111111 0.91179868128135 164.930 > 6 101 Ho 0.55555555555556 0.11111111111111 0.91179868128135 164.930 > 6 102 Ho 0.88888888888889 0.11111111111111 0.91179868128135 164.930 > 6 103 Ho 0.22222222222222 0.44444444444444 0.91179868128135 164.930 > 6 104 Ho 0.55555555555556 0.44444444444444 0.91179868128135 164.930 > 6 105 Ho 0.88888888888889 0.44444444444444 0.91179868128135 164.930 > 6 106 Ho 0.22222222222222 0.77777777777778 0.91179868128135 164.930 > 6 107 Ho 0.55555555555556 0.77777777777778 0.91179868128135 164.930 > 6 108 Ho 0.88888888888889 0.77777777777778 0.91179868128135 164.930 > 6 109 Ho 0.11111111111111 0.22222222222222 0.08820131871865 164.930 > 7 110 Ho 0.44444444444444 0.22222222222222 0.08820131871865 164.930 > 7 111 Ho 0.77777777777778 0.22222222222222 0.08820131871865 164.930 > 7 112 Ho 0.11111111111111 0.55555555555556 0.08820131871865 164.930 > 7 113 Ho 0.44444444444444 0.55555555555556 0.08820131871865 164.930 > 7 114 Ho 0.77777777777778 0.55555555555556 0.08820131871865 164.930 > 7 115 Ho 0.11111111111111 0.88888888888889 0.08820131871865 164.930 > 7 116 Ho 0.44444444444444 0.88888888888889 0.08820131871865 164.930 > 7 117 Ho 0.77777777777778 0.88888888888889 0.08820131871865 164.930 > 7 118 Ho 0.11111111111111 0.22222222222222 0.58820131871865 164.930 > 7 119 Ho 0.44444444444444 0.22222222222222 0.58820131871865 164.930 > 7 120 Ho 0.77777777777778 0.22222222222222 0.58820131871865 164.930 > 7 121 Ho 0.11111111111111 0.55555555555556 0.58820131871865 164.930 > 7 122 Ho 0.44444444444444 0.55555555555556 0.58820131871865 164.930 > 7 123 Ho 0.77777777777778 0.55555555555556 0.58820131871865 164.930 > 7 124 Ho 0.11111111111111 0.88888888888889 0.58820131871865 164.930 > 7 125 Ho 0.44444444444444 0.88888888888889 0.58820131871865 164.930 > 7 126 Ho 0.77777777777778 0.88888888888889 0.58820131871865 164.930 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6838166 -0.0000000 0.0000000 0.0000000 3.6838166 0.0000000 0.0000000 0.0000000 5.1030922 -------------------------- Born effective charges -------------------------- 1 C -0.1595598 0.0000000 0.0000000 0.0000000 -0.1595598 0.0000000 0.0000000 0.0000000 5.0208218 2 N -1.2018301 0.0000000 0.0000000 0.0000000 -1.2018301 0.0000000 0.0000000 0.0000000 -3.8033470 3 N -1.2018301 0.0000000 0.0000000 0.0000000 -1.2018301 0.0000000 0.0000000 0.0000000 -3.8033470 4 O -2.5006751 0.0000000 0.0000000 0.0000000 -2.5006751 0.0000000 0.0000000 0.0000000 -2.7138829 5 O -2.5006751 0.0000000 0.0000000 0.0000000 -2.5006751 0.0000000 0.0000000 0.0000000 -2.7138829 6 Ho 3.7822851 -0.0000000 0.0000000 0.0000000 3.7822851 0.0000000 0.0000000 0.0000000 4.0068190 7 Ho 3.7822851 -0.0000000 0.0000000 0.0000000 3.7822851 0.0000000 0.0000000 0.0000000 4.0068190 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 320 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.294 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.304 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 320 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:53:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:53:53]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.663654179757060 0.000000000000000 0.000000000000000 b -1.831827089878530 3.172817590350654 0.000000000000000 c 0.000000000000000 0.000000000000000 8.088253140000001 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.65258905516528 14.007 3 N 0.00000000000000 0.00000000000000 0.34741094483472 14.007 4 O 0.33333333333333 0.66666666666667 0.89776059371508 15.999 5 O 0.66666666666667 0.33333333333333 0.10223940628492 15.999 6 Ho 0.66666666666667 0.33333333333333 0.82359736256270 164.930 7 Ho 0.33333333333333 0.66666666666667 0.17640263743730 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.990962539271180 0.000000000000000 0.000000000000000 b -5.495481269635590 9.518452771051962 0.000000000000000 c 0.000000000000000 0.000000000000000 16.176506280000002 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.32629452758264 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.32629452758264 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.32629452758264 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.32629452758264 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.32629452758264 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.32629452758264 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.32629452758264 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.32629452758264 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.32629452758264 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.82629452758264 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.82629452758264 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.82629452758264 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.82629452758264 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.82629452758264 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.82629452758264 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.82629452758264 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.82629452758264 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.82629452758264 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.17370547241736 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.17370547241736 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.17370547241736 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.17370547241736 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.17370547241736 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.17370547241736 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.17370547241736 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.17370547241736 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.17370547241736 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.67370547241736 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.67370547241736 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.67370547241736 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.67370547241736 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.67370547241736 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.67370547241736 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.67370547241736 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.67370547241736 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.67370547241736 14.007 > 37 55 O 0.11111111111111 0.22222222222222 0.44888029685754 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.44888029685754 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.44888029685754 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.44888029685754 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.44888029685754 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.44888029685754 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.44888029685754 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.44888029685754 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.44888029685754 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.94888029685754 15.999 > 55 65 O 0.44444444444444 0.22222222222222 0.94888029685754 15.999 > 55 66 O 0.77777777777778 0.22222222222222 0.94888029685754 15.999 > 55 67 O 0.11111111111111 0.55555555555556 0.94888029685754 15.999 > 55 68 O 0.44444444444444 0.55555555555556 0.94888029685754 15.999 > 55 69 O 0.77777777777778 0.55555555555556 0.94888029685754 15.999 > 55 70 O 0.11111111111111 0.88888888888889 0.94888029685754 15.999 > 55 71 O 0.44444444444444 0.88888888888889 0.94888029685754 15.999 > 55 72 O 0.77777777777778 0.88888888888889 0.94888029685754 15.999 > 55 73 O 0.22222222222222 0.11111111111111 0.05111970314246 15.999 > 73 74 O 0.55555555555556 0.11111111111111 0.05111970314246 15.999 > 73 75 O 0.88888888888889 0.11111111111111 0.05111970314246 15.999 > 73 76 O 0.22222222222222 0.44444444444444 0.05111970314246 15.999 > 73 77 O 0.55555555555556 0.44444444444444 0.05111970314246 15.999 > 73 78 O 0.88888888888889 0.44444444444444 0.05111970314246 15.999 > 73 79 O 0.22222222222222 0.77777777777778 0.05111970314246 15.999 > 73 80 O 0.55555555555556 0.77777777777778 0.05111970314246 15.999 > 73 81 O 0.88888888888889 0.77777777777778 0.05111970314246 15.999 > 73 82 O 0.22222222222222 0.11111111111111 0.55111970314246 15.999 > 73 83 O 0.55555555555556 0.11111111111111 0.55111970314246 15.999 > 73 84 O 0.88888888888889 0.11111111111111 0.55111970314246 15.999 > 73 85 O 0.22222222222222 0.44444444444444 0.55111970314246 15.999 > 73 86 O 0.55555555555556 0.44444444444444 0.55111970314246 15.999 > 73 87 O 0.88888888888889 0.44444444444444 0.55111970314246 15.999 > 73 88 O 0.22222222222222 0.77777777777778 0.55111970314246 15.999 > 73 89 O 0.55555555555556 0.77777777777778 0.55111970314246 15.999 > 73 90 O 0.88888888888889 0.77777777777778 0.55111970314246 15.999 > 73 91 Ho 0.22222222222222 0.11111111111111 0.41179868128135 164.930 > 91 92 Ho 0.55555555555556 0.11111111111111 0.41179868128135 164.930 > 91 93 Ho 0.88888888888889 0.11111111111111 0.41179868128135 164.930 > 91 94 Ho 0.22222222222222 0.44444444444444 0.41179868128135 164.930 > 91 95 Ho 0.55555555555556 0.44444444444444 0.41179868128135 164.930 > 91 96 Ho 0.88888888888889 0.44444444444444 0.41179868128135 164.930 > 91 97 Ho 0.22222222222222 0.77777777777778 0.41179868128135 164.930 > 91 98 Ho 0.55555555555556 0.77777777777778 0.41179868128135 164.930 > 91 99 Ho 0.88888888888889 0.77777777777778 0.41179868128135 164.930 > 91 100 Ho 0.22222222222222 0.11111111111111 0.91179868128135 164.930 > 91 101 Ho 0.55555555555556 0.11111111111111 0.91179868128135 164.930 > 91 102 Ho 0.88888888888889 0.11111111111111 0.91179868128135 164.930 > 91 103 Ho 0.22222222222222 0.44444444444444 0.91179868128135 164.930 > 91 104 Ho 0.55555555555556 0.44444444444444 0.91179868128135 164.930 > 91 105 Ho 0.88888888888889 0.44444444444444 0.91179868128135 164.930 > 91 106 Ho 0.22222222222222 0.77777777777778 0.91179868128135 164.930 > 91 107 Ho 0.55555555555556 0.77777777777778 0.91179868128135 164.930 > 91 108 Ho 0.88888888888889 0.77777777777778 0.91179868128135 164.930 > 91 109 Ho 0.11111111111111 0.22222222222222 0.08820131871865 164.930 > 109 110 Ho 0.44444444444444 0.22222222222222 0.08820131871865 164.930 > 109 111 Ho 0.77777777777778 0.22222222222222 0.08820131871865 164.930 > 109 112 Ho 0.11111111111111 0.55555555555556 0.08820131871865 164.930 > 109 113 Ho 0.44444444444444 0.55555555555556 0.08820131871865 164.930 > 109 114 Ho 0.77777777777778 0.55555555555556 0.08820131871865 164.930 > 109 115 Ho 0.11111111111111 0.88888888888889 0.08820131871865 164.930 > 109 116 Ho 0.44444444444444 0.88888888888889 0.08820131871865 164.930 > 109 117 Ho 0.77777777777778 0.88888888888889 0.08820131871865 164.930 > 109 118 Ho 0.11111111111111 0.22222222222222 0.58820131871865 164.930 > 109 119 Ho 0.44444444444444 0.22222222222222 0.58820131871865 164.930 > 109 120 Ho 0.77777777777778 0.22222222222222 0.58820131871865 164.930 > 109 121 Ho 0.11111111111111 0.55555555555556 0.58820131871865 164.930 > 109 122 Ho 0.44444444444444 0.55555555555556 0.58820131871865 164.930 > 109 123 Ho 0.77777777777778 0.55555555555556 0.58820131871865 164.930 > 109 124 Ho 0.11111111111111 0.88888888888889 0.58820131871865 164.930 > 109 125 Ho 0.44444444444444 0.88888888888889 0.58820131871865 164.930 > 109 126 Ho 0.77777777777778 0.88888888888889 0.58820131871865 164.930 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6838166 -0.0000000 0.0000000 0.0000000 3.6838166 0.0000000 0.0000000 0.0000000 5.1030922 -------------------------- Born effective charges -------------------------- 1 C -0.1595598 0.0000000 0.0000000 0.0000000 -0.1595598 0.0000000 0.0000000 0.0000000 5.0208218 2 N -1.2018301 0.0000000 0.0000000 0.0000000 -1.2018301 0.0000000 0.0000000 0.0000000 -3.8033470 3 N -1.2018301 0.0000000 0.0000000 0.0000000 -1.2018301 0.0000000 0.0000000 0.0000000 -3.8033470 4 O -2.5006751 0.0000000 0.0000000 0.0000000 -2.5006751 0.0000000 0.0000000 0.0000000 -2.7138829 5 O -2.5006751 0.0000000 0.0000000 0.0000000 -2.5006751 0.0000000 0.0000000 0.0000000 -2.7138829 6 Ho 3.7822851 -0.0000000 0.0000000 0.0000000 3.7822851 0.0000000 0.0000000 0.0000000 4.0068190 7 Ho 3.7822851 -0.0000000 0.0000000 0.0000000 3.7822851 0.0000000 0.0000000 0.0000000 4.0068190 ---------------------------------------------------------------------------- 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[ 19, 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[ 55, 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[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:54:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:54:03]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.663654179757060 0.000000000000000 0.000000000000000 b -1.831827089878530 3.172817590350654 0.000000000000000 c 0.000000000000000 0.000000000000000 8.088253140000001 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.65258905516528 14.007 3 N 0.00000000000000 0.00000000000000 0.34741094483472 14.007 4 O 0.33333333333333 0.66666666666667 0.89776059371508 15.999 5 O 0.66666666666667 0.33333333333333 0.10223940628492 15.999 6 Ho 0.66666666666667 0.33333333333333 0.82359736256270 164.930 7 Ho 0.33333333333333 0.66666666666667 0.17640263743730 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.990962539271180 0.000000000000000 0.000000000000000 b -5.495481269635590 9.518452771051962 0.000000000000000 c 0.000000000000000 0.000000000000000 16.176506280000002 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.32629452758264 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.32629452758264 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.32629452758264 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.32629452758264 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.32629452758264 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.32629452758264 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.32629452758264 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.32629452758264 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.32629452758264 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.82629452758264 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.82629452758264 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.82629452758264 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.82629452758264 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.82629452758264 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.82629452758264 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.82629452758264 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.82629452758264 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.82629452758264 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.17370547241736 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.17370547241736 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.17370547241736 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.17370547241736 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.17370547241736 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.17370547241736 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.17370547241736 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.17370547241736 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.17370547241736 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.67370547241736 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.67370547241736 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.67370547241736 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.67370547241736 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.67370547241736 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.67370547241736 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.67370547241736 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.67370547241736 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.67370547241736 14.007 > 37 55 O 0.11111111111111 0.22222222222222 0.44888029685754 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.44888029685754 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.44888029685754 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.44888029685754 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.44888029685754 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.44888029685754 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.44888029685754 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.44888029685754 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.44888029685754 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.94888029685754 15.999 > 55 65 O 0.44444444444444 0.22222222222222 0.94888029685754 15.999 > 55 66 O 0.77777777777778 0.22222222222222 0.94888029685754 15.999 > 55 67 O 0.11111111111111 0.55555555555556 0.94888029685754 15.999 > 55 68 O 0.44444444444444 0.55555555555556 0.94888029685754 15.999 > 55 69 O 0.77777777777778 0.55555555555556 0.94888029685754 15.999 > 55 70 O 0.11111111111111 0.88888888888889 0.94888029685754 15.999 > 55 71 O 0.44444444444444 0.88888888888889 0.94888029685754 15.999 > 55 72 O 0.77777777777778 0.88888888888889 0.94888029685754 15.999 > 55 73 O 0.22222222222222 0.11111111111111 0.05111970314246 15.999 > 73 74 O 0.55555555555556 0.11111111111111 0.05111970314246 15.999 > 73 75 O 0.88888888888889 0.11111111111111 0.05111970314246 15.999 > 73 76 O 0.22222222222222 0.44444444444444 0.05111970314246 15.999 > 73 77 O 0.55555555555556 0.44444444444444 0.05111970314246 15.999 > 73 78 O 0.88888888888889 0.44444444444444 0.05111970314246 15.999 > 73 79 O 0.22222222222222 0.77777777777778 0.05111970314246 15.999 > 73 80 O 0.55555555555556 0.77777777777778 0.05111970314246 15.999 > 73 81 O 0.88888888888889 0.77777777777778 0.05111970314246 15.999 > 73 82 O 0.22222222222222 0.11111111111111 0.55111970314246 15.999 > 73 83 O 0.55555555555556 0.11111111111111 0.55111970314246 15.999 > 73 84 O 0.88888888888889 0.11111111111111 0.55111970314246 15.999 > 73 85 O 0.22222222222222 0.44444444444444 0.55111970314246 15.999 > 73 86 O 0.55555555555556 0.44444444444444 0.55111970314246 15.999 > 73 87 O 0.88888888888889 0.44444444444444 0.55111970314246 15.999 > 73 88 O 0.22222222222222 0.77777777777778 0.55111970314246 15.999 > 73 89 O 0.55555555555556 0.77777777777778 0.55111970314246 15.999 > 73 90 O 0.88888888888889 0.77777777777778 0.55111970314246 15.999 > 73 91 Ho 0.22222222222222 0.11111111111111 0.41179868128135 164.930 > 91 92 Ho 0.55555555555556 0.11111111111111 0.41179868128135 164.930 > 91 93 Ho 0.88888888888889 0.11111111111111 0.41179868128135 164.930 > 91 94 Ho 0.22222222222222 0.44444444444444 0.41179868128135 164.930 > 91 95 Ho 0.55555555555556 0.44444444444444 0.41179868128135 164.930 > 91 96 Ho 0.88888888888889 0.44444444444444 0.41179868128135 164.930 > 91 97 Ho 0.22222222222222 0.77777777777778 0.41179868128135 164.930 > 91 98 Ho 0.55555555555556 0.77777777777778 0.41179868128135 164.930 > 91 99 Ho 0.88888888888889 0.77777777777778 0.41179868128135 164.930 > 91 100 Ho 0.22222222222222 0.11111111111111 0.91179868128135 164.930 > 91 101 Ho 0.55555555555556 0.11111111111111 0.91179868128135 164.930 > 91 102 Ho 0.88888888888889 0.11111111111111 0.91179868128135 164.930 > 91 103 Ho 0.22222222222222 0.44444444444444 0.91179868128135 164.930 > 91 104 Ho 0.55555555555556 0.44444444444444 0.91179868128135 164.930 > 91 105 Ho 0.88888888888889 0.44444444444444 0.91179868128135 164.930 > 91 106 Ho 0.22222222222222 0.77777777777778 0.91179868128135 164.930 > 91 107 Ho 0.55555555555556 0.77777777777778 0.91179868128135 164.930 > 91 108 Ho 0.88888888888889 0.77777777777778 0.91179868128135 164.930 > 91 109 Ho 0.11111111111111 0.22222222222222 0.08820131871865 164.930 > 109 110 Ho 0.44444444444444 0.22222222222222 0.08820131871865 164.930 > 109 111 Ho 0.77777777777778 0.22222222222222 0.08820131871865 164.930 > 109 112 Ho 0.11111111111111 0.55555555555556 0.08820131871865 164.930 > 109 113 Ho 0.44444444444444 0.55555555555556 0.08820131871865 164.930 > 109 114 Ho 0.77777777777778 0.55555555555556 0.08820131871865 164.930 > 109 115 Ho 0.11111111111111 0.88888888888889 0.08820131871865 164.930 > 109 116 Ho 0.44444444444444 0.88888888888889 0.08820131871865 164.930 > 109 117 Ho 0.77777777777778 0.88888888888889 0.08820131871865 164.930 > 109 118 Ho 0.11111111111111 0.22222222222222 0.58820131871865 164.930 > 109 119 Ho 0.44444444444444 0.22222222222222 0.58820131871865 164.930 > 109 120 Ho 0.77777777777778 0.22222222222222 0.58820131871865 164.930 > 109 121 Ho 0.11111111111111 0.55555555555556 0.58820131871865 164.930 > 109 122 Ho 0.44444444444444 0.55555555555556 0.58820131871865 164.930 > 109 123 Ho 0.77777777777778 0.55555555555556 0.58820131871865 164.930 > 109 124 Ho 0.11111111111111 0.88888888888889 0.58820131871865 164.930 > 109 125 Ho 0.44444444444444 0.88888888888889 0.58820131871865 164.930 > 109 126 Ho 0.77777777777778 0.88888888888889 0.58820131871865 164.930 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6838166 -0.0000000 0.0000000 0.0000000 3.6838166 0.0000000 0.0000000 0.0000000 5.1030922 -------------------------- Born effective charges -------------------------- 1 C -0.1595598 0.0000000 0.0000000 0.0000000 -0.1595598 0.0000000 0.0000000 0.0000000 5.0208218 2 N -1.2018301 0.0000000 0.0000000 0.0000000 -1.2018301 0.0000000 0.0000000 0.0000000 -3.8033470 3 N -1.2018301 0.0000000 0.0000000 0.0000000 -1.2018301 0.0000000 0.0000000 0.0000000 -3.8033470 4 O -2.5006751 0.0000000 0.0000000 0.0000000 -2.5006751 0.0000000 0.0000000 0.0000000 -2.7138829 5 O -2.5006751 0.0000000 0.0000000 0.0000000 -2.5006751 0.0000000 0.0000000 0.0000000 -2.7138829 6 Ho 3.7822851 -0.0000000 0.0000000 0.0000000 3.7822851 0.0000000 0.0000000 0.0000000 4.0068190 7 Ho 3.7822851 -0.0000000 0.0000000 0.0000000 3.7822851 0.0000000 0.0000000 0.0000000 4.0068190 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.91, Number of G-points: 309, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/162) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 162 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 2.853 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 5.786 ( 0.000 0.000 0.000) 0.000 5.874 ( 0.000 0.000 0.000) 0.000 5.874 ( 0.000 0.000 0.000) 0.000 6.504 ( 0.000 0.000 0.000) 0.000 6.504 ( 0.000 0.000 0.000) 0.000 7.798 ( 0.000 0.000 0.000) 0.000 12.981 ( 0.000 0.000 0.000) 0.000 12.981 ( 0.000 0.000 0.000) 0.000 13.580 ( 0.000 0.000 0.000) 0.000 14.497 ( 0.000 0.000 0.000) 0.000 14.889 ( 0.000 0.000 0.000) 0.000 14.889 ( 0.000 0.000 0.000) 0.000 18.885 ( 0.000 0.000 0.000) 0.000 18.885 ( 0.000 0.000 0.000) 0.000 39.287 ( 0.000 0.000 0.000) 0.000 64.158 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/162) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 18.170 10.490 -3.409) 21.256 0.480 ( 21.148 12.210 -4.244) 24.785 1.022 ( 44.620 25.761 2.860) 51.602 2.892 ( 3.421 1.975 0.625) 3.999 3.027 ( 14.514 8.380 0.069) 16.759 5.740 ( -4.033 -2.328 0.096) 4.658 5.883 ( 0.812 0.469 0.749) 1.200 6.522 ( 1.681 0.970 0.611) 2.035 6.525 ( 1.852 1.069 -0.914) 2.326 7.504 ( -1.537 -0.887 -2.284) 2.893 7.816 ( 1.387 0.801 2.902) 3.315 12.952 ( -2.616 -1.511 0.809) 3.128 13.346 ( -17.710 -10.225 -1.301) 20.491 14.396 ( -8.562 -4.943 2.120) 10.111 14.879 ( -0.797 -0.460 -0.606) 1.102 15.091 ( 14.994 8.657 8.153) 19.137 16.748 ( 4.732 2.732 -8.284) 9.924 18.889 ( 0.335 0.193 0.017) 0.387 19.314 ( -0.183 -0.106 -0.554) 0.593 39.280 ( -0.557 -0.322 0.000) 0.644 64.056 ( -8.779 -5.068 0.020) 10.137 ======================= Grid point 2 (3/162) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 22.566 13.029 -3.162) 26.249 0.961 ( 21.094 12.179 -3.310) 24.581 2.020 ( 42.823 24.724 1.292) 49.464 3.006 ( 6.511 3.759 0.962) 7.580 3.462 ( 22.574 13.033 0.212) 26.067 5.609 ( -7.265 -4.194 0.774) 8.424 5.911 ( 1.635 0.944 1.305) 2.295 6.583 ( 3.753 2.167 1.736) 4.668 6.585 ( 3.314 1.913 -1.620) 4.155 7.450 ( -3.266 -1.886 -4.024) 5.515 7.847 ( 0.923 0.533 4.766) 4.884 12.858 ( -5.771 -3.332 1.306) 6.791 12.890 ( -20.840 -12.032 -0.229) 24.065 14.133 ( -14.038 -8.105 4.188) 16.742 14.859 ( -0.784 -0.453 -0.941) 1.306 15.466 ( 16.644 9.609 10.150) 21.734 16.882 ( 6.545 3.778 -12.951) 14.995 18.900 ( 0.617 0.356 0.024) 0.713 19.309 ( -0.188 -0.108 -0.983) 1.007 39.264 ( -0.816 -0.471 0.003) 0.942 63.773 ( -15.664 -9.043 0.006) 18.087 ======================= Grid point 3 (4/162) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 24.264 14.009 -2.802) 28.158 1.436 ( 20.504 11.838 -2.326) 23.790 2.952 ( 38.571 22.269 -1.791) 44.574 3.182 ( 8.792 5.076 1.016) 10.203 4.009 ( 24.800 14.318 0.757) 28.647 5.423 ( -8.698 -5.022 2.624) 10.381 5.957 ( 2.369 1.368 1.534) 3.136 6.671 ( 4.149 2.395 -1.978) 5.183 6.695 ( 6.105 3.525 3.523) 7.880 7.352 ( -5.378 -3.105 -3.452) 7.105 7.845 ( -1.174 -0.678 3.409) 3.668 12.441 ( -18.095 -10.447 1.532) 20.950 12.685 ( -9.419 -5.438 1.322) 10.956 13.780 ( -16.548 -9.554 3.342) 19.398 14.852 ( 0.321 0.185 -0.868) 0.943 15.816 ( 13.760 7.944 10.396) 18.987 17.029 ( 6.140 3.545 -13.914) 15.616 18.917 ( 0.806 0.465 0.015) 0.931 19.307 ( 0.106 0.061 -1.192) 1.199 39.246 ( -0.702 -0.405 0.012) 0.810 63.367 ( -19.445 -11.226 -0.049) 22.453 ======================= Grid point 4 (5/162) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 18.863 10.890 -1.620) 21.841 1.918 ( 23.446 13.537 -2.369) 27.177 3.396 ( 9.788 5.651 0.952) 11.343 3.732 ( 28.453 16.427 -6.842) 33.560 4.565 ( 23.769 13.723 2.324) 27.545 5.244 ( -5.873 -3.391 5.848) 8.955 6.017 ( 2.854 1.648 1.434) 3.594 6.768 ( 4.297 2.481 -1.960) 5.335 6.859 ( 8.191 4.729 6.068) 11.237 7.202 ( -7.795 -4.501 0.467) 9.013 7.798 ( -2.749 -1.587 -2.815) 4.242 12.080 ( -13.498 -7.793 3.451) 15.963 12.433 ( -12.566 -7.255 0.968) 14.542 13.394 ( -17.205 -9.933 0.957) 19.889 14.878 ( 1.930 1.114 -0.503) 2.284 16.081 ( 9.489 5.478 9.166) 14.285 17.158 ( 5.270 3.043 -12.073) 13.520 18.936 ( 0.875 0.505 -0.005) 1.011 19.315 ( 0.606 0.350 -1.154) 1.350 39.234 ( -0.374 -0.216 0.029) 0.433 62.914 ( -19.842 -11.456 -0.124) 22.912 ======================= Grid point 5 (6/162) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 15.822 9.135 -1.185) 18.308 2.426 ( 21.007 12.129 -2.046) 24.343 3.616 ( 9.279 5.357 0.829) 10.747 4.152 ( 7.015 4.050 -9.382) 12.394 5.088 ( 22.246 12.844 4.557) 26.089 5.224 ( 4.972 2.870 6.431) 8.621 6.084 ( 2.941 1.698 1.136) 3.581 6.862 ( 3.819 2.205 -1.648) 4.708 7.003 ( -9.118 -5.264 7.688) 13.037 7.061 ( 9.063 5.233 6.838) 12.501 7.735 ( -2.449 -1.414 -11.611) 11.950 11.825 ( -9.110 -5.260 5.299) 11.779 12.129 ( -13.750 -7.939 0.527) 15.886 13.009 ( -16.362 -9.446 -1.683) 18.968 14.936 ( 3.042 1.756 -0.122) 3.515 16.248 ( 5.266 3.040 6.631) 8.997 17.271 ( 4.625 2.670 -8.485) 10.026 18.955 ( 0.815 0.471 -0.024) 0.942 19.334 ( 1.007 0.582 -0.927) 1.487 39.229 ( -0.060 -0.035 0.044) 0.082 62.487 ( -17.303 -9.990 -0.175) 19.981 ======================= Grid point 6 (7/162) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( 11.381 6.571 -0.837) 13.169 2.869 ( 17.873 10.319 -1.950) 20.730 3.807 ( 7.308 4.219 0.609) 8.460 4.114 ( -7.516 -4.339 -4.203) 9.643 5.404 ( 8.630 4.983 3.921) 10.709 5.559 ( 18.258 10.541 2.526) 21.233 6.147 ( 2.503 1.445 0.776) 2.993 6.800 ( -8.070 -4.659 7.303) 11.839 6.938 ( 2.841 1.640 -1.161) 3.479 7.267 ( 8.630 4.982 11.943) 15.554 7.691 ( -1.460 -0.843 -17.839) 17.919 11.660 ( -5.482 -3.165 6.197) 8.858 11.831 ( -11.927 -6.886 0.210) 13.774 12.664 ( -13.570 -7.835 -3.429) 16.040 15.007 ( 3.024 1.746 0.084) 3.493 16.330 ( 2.276 1.314 3.863) 4.672 17.367 ( 3.693 2.132 -4.774) 6.401 18.972 ( 0.631 0.364 -0.032) 0.729 19.358 ( 1.035 0.598 -0.612) 1.343 39.230 ( 0.103 0.059 0.048) 0.128 62.143 ( -12.619 -7.285 -0.171) 14.572 ======================= Grid point 7 (8/162) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( 5.926 3.422 -0.445) 6.858 3.237 ( 14.423 8.327 -1.868) 16.758 3.895 ( -10.709 -6.183 -0.325) 12.369 3.938 ( 4.062 2.345 0.312) 4.701 5.556 ( 4.357 2.515 1.731) 5.320 5.887 ( 10.089 5.825 1.104) 11.702 6.193 ( 1.473 0.851 0.398) 1.747 6.657 ( -4.271 -2.466 4.443) 6.638 6.988 ( 1.511 0.873 -0.594) 1.844 7.439 ( 6.097 3.520 13.661) 15.369 7.662 ( -1.318 -0.761 -17.964) 18.028 11.571 ( -2.433 -1.405 4.618) 5.405 11.610 ( -6.987 -4.034 0.056) 8.069 12.412 ( -8.067 -4.657 -3.022) 9.792 15.065 ( 1.859 1.074 0.098) 2.149 16.362 ( 0.737 0.426 1.689) 1.891 17.433 ( 2.076 1.199 -2.004) 3.125 18.983 ( 0.345 0.199 -0.022) 0.399 19.378 ( 0.646 0.373 -0.294) 0.802 39.232 ( 0.100 0.058 0.031) 0.120 61.923 ( -6.614 -3.818 -0.105) 7.638 ======================= Grid point 8 (9/162) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.861 ( 0.000 0.000 -0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 -0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 6.004 ( 0.000 0.000 -0.000) 0.000 6.210 ( 0.000 0.000 -0.000) 0.000 6.609 ( 0.000 0.000 -0.000) 0.000 7.006 ( 0.000 0.000 0.000) 0.000 7.519 ( 0.000 0.000 -0.000) 0.000 7.638 ( 0.000 0.000 0.000) 0.000 11.529 ( 0.000 0.000 0.000) 0.000 11.544 ( 0.000 0.000 0.000) 0.000 12.317 ( 0.000 0.000 -0.000) 0.000 15.087 ( 0.000 0.000 -0.000) 0.000 16.370 ( 0.000 0.000 -0.000) 0.000 17.458 ( 0.000 0.000 0.000) 0.000 18.987 ( 0.000 0.000 0.000) 0.000 19.386 ( 0.000 0.000 -0.000) 0.000 39.233 ( 0.000 0.000 -0.000) 0.000 61.847 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/162) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 12.463 21.586 0.000) 24.925 0.860 ( 12.803 22.175 0.000) 25.605 1.748 ( 24.767 42.898 0.000) 49.534 2.983 ( 3.780 6.546 0.000) 7.559 3.315 ( 11.763 20.374 0.000) 23.525 5.651 ( -3.762 -6.517 0.000) 7.525 5.903 ( 0.870 1.508 0.000) 1.741 6.560 ( 1.724 2.986 0.000) 3.447 6.568 ( 1.839 3.185 0.000) 3.678 7.468 ( -1.613 -2.794 0.000) 3.227 7.839 ( 0.686 1.189 0.000) 1.373 12.893 ( -2.661 -4.610 0.000) 5.323 13.018 ( -12.004 -20.792 0.000) 24.009 14.208 ( -7.784 -13.482 0.000) 15.567 14.840 ( -0.928 -1.607 0.000) 1.856 15.400 ( 10.805 18.715 0.000) 21.610 16.834 ( 3.199 5.541 0.000) 6.399 18.897 ( 0.346 0.599 0.000) 0.692 19.310 ( -0.146 -0.252 0.000) 0.292 39.269 ( -0.455 -0.788 0.000) 0.909 63.864 ( -8.135 -14.090 0.000) 16.269 ======================= Grid point 19 (11/162) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 18.618 20.441 -1.529) 27.692 1.310 ( 14.559 21.245 -1.466) 25.796 2.615 ( 31.062 33.721 -0.258) 45.848 3.140 ( 5.399 9.340 0.542) 10.802 3.787 ( 19.263 19.546 0.271) 27.444 5.493 ( -6.417 -7.362 0.971) 9.814 5.942 ( 1.563 2.139 0.806) 2.769 6.641 ( 3.262 4.075 -0.557) 5.249 6.649 ( 3.717 4.215 1.054) 5.717 7.392 ( -3.410 -3.950 -2.215) 5.669 7.848 ( -0.274 -0.667 2.412) 2.518 12.588 ( -14.711 -17.424 0.481) 22.809 12.769 ( -6.329 -5.834 0.734) 8.639 13.896 ( -11.599 -15.192 2.114) 19.231 14.825 ( 0.991 -1.696 -0.483) 2.023 15.761 ( 9.577 17.947 6.043) 21.221 16.951 ( 5.270 2.884 -7.950) 9.965 18.912 ( 0.555 0.850 0.010) 1.015 19.306 ( -0.015 -0.185 -0.619) 0.647 39.252 ( -0.590 -0.695 0.004) 0.912 63.521 ( -13.983 -16.147 -0.014) 21.360 ======================= Grid point 20 (12/162) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 20.387 18.414 -1.846) 27.534 1.764 ( 14.285 20.368 -1.328) 24.914 3.332 ( 8.783 10.655 0.759) 13.829 3.442 ( 26.819 25.231 -3.648) 37.003 4.321 ( 21.511 16.887 1.269) 27.377 5.307 ( -6.563 -6.240 3.320) 9.645 5.997 ( 2.081 2.616 1.125) 3.527 6.739 ( 3.255 4.554 -1.577) 5.815 6.785 ( 6.383 5.441 3.824) 9.218 7.271 ( -5.647 -5.028 -1.189) 7.654 7.813 ( -1.765 -2.700 0.231) 3.234 12.199 ( -12.556 -13.458 1.997) 18.514 12.563 ( -10.341 -7.049 0.847) 12.544 13.530 ( -13.356 -15.296 1.487) 20.361 14.843 ( 2.376 -0.265 -0.479) 2.439 16.061 ( 5.879 15.465 8.307) 18.514 17.065 ( 6.443 -0.108 -10.737) 12.522 18.932 ( 0.613 1.090 0.003) 1.250 19.308 ( 0.418 -0.008 -0.894) 0.987 39.237 ( -0.422 -0.462 0.016) 0.626 63.094 ( -16.704 -16.087 -0.071) 23.191 ======================= Grid point 21 (13/162) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 12.325 18.841 -0.992) 22.536 2.209 ( 19.760 15.681 -1.755) 25.287 3.557 ( 6.913 10.010 0.922) 12.200 4.036 ( 15.853 13.706 -8.741) 22.706 4.839 ( 21.544 13.766 3.724) 25.837 5.196 ( -0.306 -0.810 5.908) 5.971 6.062 ( 2.319 2.794 1.093) 3.792 6.835 ( 2.716 3.989 -1.538) 5.065 6.967 ( 8.035 5.971 7.737) 12.652 7.103 ( -7.753 -5.016 1.829) 9.413 7.748 ( -1.890 -3.324 -6.743) 7.752 11.901 ( -8.802 -10.038 3.825) 13.888 12.286 ( -13.197 -7.687 0.596) 15.284 13.149 ( -13.776 -14.444 -0.498) 19.966 14.900 ( 3.357 1.754 -0.187) 3.793 16.259 ( 1.759 11.557 7.563) 13.923 17.172 ( 7.224 -1.683 -9.530) 12.077 18.953 ( 0.516 1.278 -0.012) 1.379 19.320 ( 0.954 0.135 -0.876) 1.302 39.229 ( -0.129 -0.240 0.033) 0.275 62.658 ( -16.299 -14.186 -0.134) 21.609 ======================= Grid point 22 (14/162) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( 8.619 16.429 -0.732) 18.567 2.672 ( 17.914 12.635 -1.630) 21.982 3.755 ( 5.685 7.591 0.873) 9.524 4.202 ( -3.335 2.464 -7.089) 8.213 5.296 ( 11.112 5.303 9.041) 15.275 5.334 ( 17.981 10.460 -0.682) 20.813 6.127 ( 2.165 2.561 0.897) 3.471 6.850 ( -4.269 -5.395 3.967) 7.942 6.970 ( -2.275 4.035 2.442) 5.236 7.173 ( 8.473 5.801 8.387) 13.258 7.695 ( -0.847 -2.420 -14.229) 14.458 11.698 ( -5.172 -7.376 5.345) 10.474 11.981 ( -13.365 -7.075 0.301) 15.125 12.787 ( -12.572 -12.802 -2.503) 18.117 14.985 ( 3.160 3.587 0.075) 4.781 16.355 ( -0.874 7.063 5.026) 8.712 17.277 ( 6.998 -1.856 -6.220) 9.545 18.974 ( 0.278 1.380 -0.025) 1.408 19.341 ( 1.282 0.080 -0.674) 1.451 39.227 ( 0.110 -0.131 0.044) 0.176 62.277 ( -13.315 -10.998 -0.162) 17.271 ======================= Grid point 23 (15/162) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 3.812 13.197 -0.503) 13.746 3.065 ( 15.326 9.415 -1.550) 18.054 3.865 ( 1.267 -1.233 0.601) 1.867 4.107 ( -8.909 6.766 -2.368) 11.435 5.487 ( 6.981 3.295 2.572) 8.137 5.725 ( 15.176 6.066 1.610) 16.422 6.182 ( 1.551 1.954 0.630) 2.573 6.692 ( -4.978 -5.719 5.569) 9.408 7.013 ( -0.367 5.262 -0.175) 5.277 7.360 ( 7.296 4.140 11.687) 14.386 7.668 ( -0.449 -1.226 -17.404) 17.453 11.576 ( -2.038 -5.108 5.321) 7.652 11.715 ( -10.180 -4.853 0.109) 11.278 12.485 ( -8.909 -10.106 -3.258) 13.861 15.068 ( 1.549 4.626 0.154) 4.880 16.384 ( -1.480 3.584 2.570) 4.652 17.366 ( 5.440 -1.989 -3.110) 6.574 18.989 ( -0.066 1.370 -0.024) 1.372 19.362 ( 1.212 -0.202 -0.402) 1.293 39.229 ( 0.210 -0.139 0.039) 0.254 61.999 ( -8.491 -7.132 -0.131) 11.090 ======================= Grid point 24 (16/162) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( -1.704 9.690 -0.187) 9.840 3.367 ( 10.815 4.139 -1.126) 11.635 3.757 ( -6.113 -5.200 0.563) 8.045 4.094 ( -5.479 11.367 -0.262) 12.622 5.586 ( 2.446 0.558 0.832) 2.643 5.943 ( 6.572 -0.113 0.485) 6.590 6.215 ( 0.393 1.211 0.256) 1.298 6.596 ( -0.859 -3.459 2.096) 4.135 7.044 ( -1.576 4.399 -0.118) 4.674 7.487 ( 3.914 1.084 8.704) 9.605 7.649 ( -0.913 -0.290 -11.065) 11.106 11.523 ( 0.476 -3.121 2.454) 3.998 11.559 ( -4.145 -1.344 -0.033) 4.357 12.306 ( -2.159 -6.023 -1.615) 6.599 15.119 ( -0.959 4.458 0.071) 4.560 16.387 ( -1.119 1.892 0.768) 2.328 17.417 ( 3.154 -2.774 -0.907) 4.297 18.998 ( -0.462 1.244 -0.010) 1.327 19.376 ( 0.770 -0.605 -0.131) 0.988 39.231 ( 0.181 -0.205 0.015) 0.274 61.854 ( -2.530 -3.117 -0.050) 4.015 ======================= Grid point 35 (17/162) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 13.659 23.658 0.000) 27.318 1.753 ( 13.343 23.111 0.000) 26.686 3.267 ( 15.081 26.121 0.000) 30.161 3.377 ( 11.234 19.457 0.000) 22.467 4.210 ( 13.125 22.733 0.000) 26.250 5.334 ( -4.735 -8.201 0.000) 9.470 5.993 ( 1.713 2.967 0.000) 3.426 6.742 ( 3.115 5.396 0.000) 6.230 6.749 ( 3.814 6.606 0.000) 7.628 7.295 ( -3.430 -5.942 0.000) 6.861 7.813 ( -1.677 -2.905 0.000) 3.355 12.240 ( -9.897 -17.141 0.000) 19.793 12.622 ( -5.356 -9.277 0.000) 10.713 13.564 ( -10.377 -17.974 0.000) 20.754 14.816 ( 0.551 0.954 0.000) 1.102 16.108 ( 9.399 16.280 0.000) 18.798 16.994 ( 0.934 1.617 0.000) 1.868 18.933 ( 0.699 1.211 0.000) 1.399 19.304 ( 0.017 0.029 0.000) 0.034 39.238 ( -0.354 -0.614 0.000) 0.709 63.158 ( -11.578 -20.054 0.000) 23.157 ======================= Grid point 36 (18/162) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 15.645 19.845 -0.728) 25.281 2.201 ( 11.897 23.101 -0.300) 25.986 3.550 ( 6.551 10.938 0.450) 12.758 3.931 ( 16.660 23.294 -3.708) 28.878 4.659 ( 16.102 17.083 1.643) 23.533 5.203 ( -2.450 -3.462 2.244) 4.799 6.055 ( 1.978 3.208 0.468) 3.797 6.843 ( 2.118 5.429 -1.233) 5.956 6.905 ( 6.354 6.721 3.428) 9.864 7.161 ( -5.087 -5.719 0.336) 7.661 7.742 ( -2.066 -4.178 -1.994) 5.069 11.932 ( -8.395 -13.150 1.384) 15.663 12.402 ( -9.432 -9.385 0.270) 13.309 13.201 ( -11.293 -17.550 0.017) 20.870 14.864 ( 2.948 2.644 -0.088) 3.961 16.375 ( 2.894 15.583 4.793) 16.558 17.027 ( 4.606 -3.433 -5.674) 8.074 18.959 ( 0.676 1.581 -0.002) 1.720 19.308 ( 0.468 0.067 -0.371) 0.600 39.229 ( -0.203 -0.368 0.012) 0.420 62.754 ( -13.275 -17.927 -0.050) 22.307 ======================= Grid point 37 (19/162) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( 15.248 15.621 -1.118) 21.857 2.601 ( 8.657 22.313 -0.003) 23.933 3.742 ( 4.930 7.236 0.614) 8.777 4.276 ( 2.796 11.586 -7.021) 13.833 5.090 ( 17.723 11.052 5.912) 21.707 5.236 ( 5.950 5.249 1.429) 8.063 6.120 ( 1.931 2.858 0.647) 3.509 6.872 ( -3.071 -2.646 1.086) 4.197 7.043 ( -1.204 2.778 8.062) 8.612 7.102 ( 6.039 5.819 -0.853) 8.429 7.678 ( -0.760 -3.395 -7.876) 8.610 11.700 ( -5.455 -9.992 3.053) 11.786 12.127 ( -11.976 -8.543 0.224) 14.713 12.842 ( -10.986 -16.418 -1.168) 19.789 14.963 ( 4.098 4.825 0.073) 6.331 16.499 ( -4.149 12.071 5.612) 13.943 17.100 ( 8.924 -5.297 -6.532) 12.263 18.985 ( 0.406 1.940 -0.008) 1.982 19.320 ( 0.963 -0.134 -0.459) 1.075 39.224 ( 0.007 -0.241 0.026) 0.243 62.372 ( -12.271 -14.392 -0.098) 18.913 ======================= Grid point 38 (20/162) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( 8.369 14.352 -1.722) 16.703 2.943 ( 9.110 17.286 0.803) 19.556 3.836 ( 1.511 -0.510 0.331) 1.629 4.334 ( -6.296 12.076 -4.251) 14.267 5.389 ( 8.869 4.263 4.313) 10.744 5.516 ( 15.879 7.416 0.722) 17.540 6.175 ( 1.657 1.985 0.669) 2.671 6.725 ( -5.987 -6.711 4.656) 10.127 7.084 ( -0.597 6.650 1.481) 6.839 7.279 ( 7.140 4.775 6.292) 10.648 7.653 ( 0.505 -1.565 -12.654) 12.760 11.549 ( -2.326 -7.218 4.154) 8.647 11.848 ( -11.342 -6.492 0.095) 13.069 12.516 ( -8.918 -14.473 -2.305) 17.156 15.086 ( 3.201 6.717 0.202) 7.444 16.498 ( -5.964 6.937 3.327) 9.734 17.209 ( 8.960 -4.684 -3.939) 10.851 19.009 ( -0.066 2.196 -0.012) 2.197 19.336 ( 1.257 -0.580 -0.364) 1.431 39.223 ( 0.167 -0.250 0.032) 0.302 62.066 ( -9.117 -10.165 -0.109) 13.655 ======================= Grid point 39 (21/162) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( -0.690 15.105 -1.007) 15.154 3.238 ( 9.767 8.343 0.437) 12.853 3.787 ( -3.132 -4.600 0.097) 5.566 4.353 ( -7.804 16.134 -1.501) 17.985 5.533 ( 4.730 1.405 1.450) 5.143 5.794 ( 10.874 0.995 0.859) 10.953 6.214 ( 1.140 1.118 0.521) 1.679 6.583 ( -2.959 -5.343 3.174) 6.883 7.129 ( -1.761 6.207 0.476) 6.470 7.422 ( 5.221 2.181 7.312) 9.245 7.652 ( 0.213 -0.378 -11.572) 11.580 11.476 ( 0.320 -4.534 3.429) 5.694 11.636 ( -7.235 -3.303 -0.062) 7.954 12.272 ( -3.987 -11.380 -2.141) 12.246 15.189 ( 0.266 7.426 0.164) 7.432 16.459 ( -4.358 3.943 1.382) 6.037 17.296 ( 6.487 -4.950 -1.655) 8.326 19.025 ( -0.644 2.261 -0.009) 2.350 19.350 ( 1.220 -1.109 -0.190) 1.660 39.224 ( 0.235 -0.326 0.022) 0.403 61.870 ( -4.439 -5.898 -0.071) 7.382 ======================= Grid point 40 (22/162) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.153 ( -7.289 12.624 -0.000) 14.577 3.387 ( 0.958 -1.659 0.000) 1.915 3.711 ( -0.140 0.242 0.000) 0.279 4.369 ( -9.256 16.032 0.000) 18.512 5.580 ( 0.676 -1.171 -0.000) 1.353 5.893 ( 2.724 -4.719 0.000) 5.449 6.231 ( -0.145 0.250 0.000) 0.289 6.530 ( 1.743 -3.020 0.000) 3.487 7.144 ( -3.115 5.395 -0.000) 6.229 7.482 ( 0.688 -1.192 0.000) 1.376 7.651 ( -0.092 0.159 -0.000) 0.184 11.460 ( 1.723 -2.985 -0.000) 3.446 11.554 ( -0.432 0.748 -0.000) 0.864 12.178 ( 3.955 -6.851 0.000) 7.911 15.230 ( -3.605 6.245 -0.000) 7.211 16.440 ( -2.143 3.711 0.000) 4.285 17.328 ( 3.595 -6.226 -0.000) 7.189 19.031 ( -1.204 2.085 0.000) 2.408 19.355 ( 0.870 -1.507 0.000) 1.740 39.225 ( 0.221 -0.383 0.000) 0.442 61.802 ( 1.210 -2.095 -0.000) 2.419 ======================= Grid point 53 (23/162) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( 10.981 19.019 0.000) 21.961 2.647 ( 12.550 21.737 0.000) 25.100 3.732 ( 3.951 6.844 0.000) 7.902 4.317 ( 8.631 14.949 0.000) 17.262 4.981 ( 8.936 15.478 0.000) 17.873 5.212 ( 2.981 5.164 0.000) 5.962 6.117 ( 1.678 2.907 0.000) 3.357 6.890 ( -1.726 -2.990 0.000) 3.453 7.051 ( 4.545 7.872 0.000) 9.090 7.093 ( 0.471 0.816 0.000) 0.943 7.666 ( -1.822 -3.155 0.000) 3.643 11.696 ( -6.106 -10.576 0.000) 12.213 12.192 ( -6.816 -11.806 0.000) 13.633 12.851 ( -10.231 -17.721 0.000) 20.462 14.950 ( 3.455 5.984 0.000) 6.910 16.644 ( 6.136 10.628 0.000) 12.273 16.949 ( -1.969 -3.411 0.000) 3.939 18.992 ( 1.051 1.820 0.000) 2.101 19.311 ( 0.103 0.179 0.000) 0.206 39.223 ( -0.133 -0.230 0.000) 0.265 62.407 ( -9.728 -16.849 0.000) 19.455 ======================= Grid point 54 (24/162) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( 10.764 14.157 -0.570) 17.794 3.040 ( 7.957 21.574 0.498) 23.000 3.804 ( 1.005 -0.831 -0.078) 1.307 4.525 ( 0.532 13.721 -2.875) 14.029 5.267 ( 10.517 7.593 3.721) 13.494 5.386 ( 8.165 8.558 -0.620) 11.844 6.166 ( 1.362 1.773 0.293) 2.255 6.756 ( -5.583 -7.589 1.858) 9.603 7.152 ( 0.563 6.834 2.562) 7.320 7.214 ( 6.190 5.161 0.210) 8.062 7.630 ( 0.202 -1.222 -4.730) 4.889 11.524 ( -3.463 -7.520 1.560) 8.425 11.949 ( -8.915 -9.352 0.039) 12.920 12.514 ( -9.210 -16.642 -0.804) 19.037 15.090 ( 4.565 7.868 0.100) 9.097 16.713 ( -9.189 9.124 3.887) 13.520 16.979 ( 11.062 -6.419 -4.168) 13.452 19.028 ( 0.658 2.338 0.000) 2.429 19.314 ( 0.498 -0.470 -0.151) 0.701 39.219 ( -0.006 -0.237 0.012) 0.237 62.105 ( -8.383 -12.437 -0.042) 14.998 ======================= Grid point 55 (25/162) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.102 ( 9.074 9.891 -1.451) 13.501 3.323 ( 1.026 19.068 2.044) 19.204 3.772 ( -0.524 -4.650 -0.700) 4.732 4.638 ( -4.908 17.294 -2.286) 18.122 5.460 ( 6.170 2.793 2.213) 7.125 5.617 ( 10.768 2.779 0.412) 11.129 6.201 ( 1.324 0.731 0.443) 1.576 6.591 ( -4.723 -6.866 2.424) 8.679 7.217 ( -0.968 6.631 1.353) 6.837 7.358 ( 5.496 3.286 3.041) 7.089 7.637 ( 0.947 -0.341 -7.325) 7.394 11.433 ( -0.515 -4.136 2.417) 4.818 11.725 ( -7.950 -5.897 -0.038) 9.898 12.224 ( -5.907 -14.926 -1.446) 16.117 15.242 ( 3.026 8.754 0.160) 9.264 16.617 ( -8.660 5.026 1.799) 10.173 17.105 ( 9.441 -5.676 -2.046) 11.205 19.058 ( -0.122 2.775 0.002) 2.778 19.318 ( 0.901 -1.315 -0.142) 1.600 39.218 ( 0.115 -0.320 0.015) 0.340 61.886 ( -5.336 -7.976 -0.050) 9.597 ======================= Grid point 56 (26/162) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.314 ( 5.723 6.885 -2.658) 9.339 3.421 ( -6.449 9.634 3.552) 12.125 3.731 ( -1.038 0.181 -0.899) 1.385 4.698 ( -8.634 18.124 -0.819) 20.093 5.544 ( 2.493 -0.277 0.612) 2.582 5.768 ( 6.715 -3.591 0.345) 7.623 6.226 ( 0.881 0.277 0.270) 0.962 6.481 ( -0.698 -5.062 0.977) 5.202 7.249 ( -2.491 5.858 0.446) 6.381 7.453 ( 2.584 1.194 2.375) 3.708 7.644 ( 0.551 -0.914 -4.172) 4.307 11.415 ( 0.938 -1.234 1.426) 2.106 11.582 ( -3.524 -2.149 -0.151) 4.131 12.043 ( 0.874 -11.732 -0.856) 11.796 15.344 ( -1.169 7.789 0.078) 7.877 16.543 ( -5.206 4.832 0.509) 7.121 17.176 ( 6.237 -7.134 -0.601) 9.495 19.076 ( -1.102 2.862 0.001) 3.066 19.319 ( 1.165 -1.946 -0.054) 2.269 39.217 ( 0.200 -0.383 0.007) 0.432 61.771 ( -1.056 -4.070 -0.022) 4.205 ======================= Grid point 70 (27/162) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.071 ( 6.826 11.823 0.000) 13.652 3.427 ( 9.846 17.054 0.000) 19.692 3.741 ( -2.642 -4.576 0.000) 5.284 4.787 ( 6.941 12.021 0.000) 13.881 5.403 ( 3.546 6.142 0.000) 7.092 5.534 ( 3.501 6.065 0.000) 7.003 6.191 ( 0.555 0.962 0.000) 1.111 6.599 ( -4.618 -7.999 0.000) 9.236 7.280 ( 3.027 5.243 0.000) 6.054 7.306 ( 2.779 4.814 0.000) 5.558 7.625 ( 0.136 0.235 0.000) 0.271 11.416 ( -1.830 -3.170 0.000) 3.660 11.768 ( -5.010 -8.677 0.000) 10.019 12.197 ( -8.736 -15.131 0.000) 17.472 15.259 ( 5.046 8.739 0.000) 10.091 16.793 ( -1.990 -3.446 0.000) 3.979 16.920 ( 1.801 3.120 0.000) 3.603 19.075 ( 1.355 2.347 0.000) 2.710 19.302 ( -0.466 -0.807 0.000) 0.932 39.215 ( -0.120 -0.208 0.000) 0.240 61.892 ( -5.183 -8.977 0.000) 10.365 ======================= Grid point 71 (28/162) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.277 ( 5.886 7.872 -0.680) 9.852 3.603 ( -5.845 2.819 2.746) 7.046 3.729 ( 5.152 6.392 -2.026) 8.456 4.974 ( -1.686 15.997 -0.962) 16.114 5.498 ( 3.034 1.143 0.997) 3.392 5.625 ( 4.899 -1.909 0.007) 5.258 6.213 ( 1.067 0.851 0.170) 1.376 6.456 ( -3.149 -6.643 0.534) 7.371 7.342 ( -1.452 6.060 0.484) 6.250 7.413 ( 4.456 2.353 1.127) 5.164 7.622 ( 0.073 -1.530 -2.391) 2.840 11.401 ( 0.905 1.093 0.857) 1.658 11.622 ( -4.298 -4.397 -0.067) 6.149 11.937 ( -4.147 -13.980 -0.546) 14.592 15.411 ( 2.493 7.745 0.050) 8.136 16.700 ( -6.850 3.664 0.627) 7.794 16.993 ( 6.480 -5.571 -0.684) 8.573 19.116 ( 0.206 3.030 0.005) 3.037 19.285 ( 0.214 -2.014 -0.033) 2.026 39.212 ( 0.013 -0.275 0.004) 0.276 61.757 ( -2.497 -5.006 -0.012) 5.595 ======================= Grid point 72 (29/162) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.396 ( -1.216 2.106 -0.000) 2.432 3.525 ( -0.934 1.618 0.000) 1.868 3.819 ( -3.835 6.642 0.000) 7.670 5.039 ( -8.999 15.586 0.000) 17.998 5.528 ( 0.623 -1.079 0.000) 1.246 5.659 ( 4.057 -7.026 -0.000) 8.113 6.234 ( -0.364 0.630 0.000) 0.727 6.387 ( 2.409 -4.172 -0.000) 4.818 7.359 ( -3.062 5.304 -0.000) 6.125 7.472 ( -0.303 0.525 0.000) 0.607 7.608 ( 1.494 -2.588 0.000) 2.988 11.432 ( -1.531 2.651 0.000) 3.061 11.553 ( 0.402 -0.696 -0.000) 0.803 11.822 ( 5.909 -10.234 0.000) 11.818 15.474 ( -2.807 4.862 -0.000) 5.614 16.657 ( -3.891 6.740 -0.000) 7.783 17.021 ( 4.836 -8.376 0.000) 9.672 19.135 ( -1.683 2.914 0.000) 3.365 19.275 ( 1.390 -2.408 -0.000) 2.780 39.210 ( 0.149 -0.258 -0.000) 0.297 61.711 ( 1.179 -2.042 -0.000) 2.358 ======================= Grid point 88 (30/162) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.413 ( 3.382 5.857 0.000) 6.763 3.537 ( -2.781 -4.817 0.000) 5.562 3.896 ( 3.084 5.341 0.000) 6.168 5.234 ( 5.217 9.036 0.000) 10.434 5.510 ( 0.215 0.372 0.000) 0.429 5.556 ( -2.418 -4.188 0.000) 4.836 6.245 ( 1.415 2.452 0.000) 2.831 6.338 ( -2.830 -4.901 0.000) 5.660 7.436 ( 0.986 1.708 0.000) 1.973 7.464 ( 2.464 4.268 0.000) 4.928 7.570 ( -2.033 -3.522 0.000) 4.067 11.475 ( 3.439 5.957 0.000) 6.878 11.559 ( -1.140 -1.975 0.000) 2.280 11.690 ( -5.865 -10.159 0.000) 11.730 15.523 ( 1.815 3.144 0.000) 3.631 16.769 ( 1.806 3.129 0.000) 3.613 16.892 ( -2.381 -4.123 0.000) 4.761 19.174 ( 1.513 2.621 0.000) 3.026 19.241 ( -1.303 -2.257 0.000) 2.606 39.208 ( -0.063 -0.109 0.000) 0.126 61.690 ( -0.980 -1.697 0.000) 1.960 ======================= Grid point 271 (31/162) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 153 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 0.000 0.000 10.982) 10.982 0.246 ( 0.000 0.000 10.982) 10.982 1.234 ( -0.000 -0.000 58.726) 58.726 2.838 ( 0.000 0.000 -1.286) 1.286 2.838 ( -0.000 0.000 -1.286) 1.286 5.532 ( -0.000 0.000 -23.549) 23.549 5.870 ( 0.000 0.000 -0.348) 0.348 5.870 ( 0.000 0.000 -0.348) 0.348 6.505 ( 0.000 0.000 0.088) 0.088 6.505 ( 0.000 -0.000 0.088) 0.088 9.706 ( 0.000 -0.000 6.141) 6.141 12.989 ( 0.000 0.000 0.688) 0.688 12.989 ( 0.000 -0.000 0.688) 0.688 14.503 ( 0.000 0.000 0.460) 0.460 14.886 ( 0.000 0.000 -0.261) 0.261 14.886 ( 0.000 0.000 -0.261) 0.261 16.767 ( -0.000 0.000 0.674) 0.674 18.886 ( 0.000 0.000 0.049) 0.049 18.886 ( 0.000 0.000 0.049) 0.049 39.287 ( 0.000 0.000 -0.020) 0.020 66.893 ( 0.000 -0.000 0.123) 0.123 ======================= Grid point 272 (32/162) ======================= q-point: ( 0.06 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 19.607 11.320 4.860) 23.156 0.859 ( 22.608 13.053 16.164) 30.704 1.395 ( 19.860 11.466 39.144) 45.367 2.887 ( 3.748 2.164 -1.017) 4.446 3.024 ( 15.770 9.105 0.043) 18.210 5.497 ( -2.883 -1.665 -22.447) 22.692 5.891 ( 1.260 0.727 -0.055) 1.456 6.170 ( 13.458 7.770 -19.965) 25.300 6.512 ( 1.350 0.779 -0.220) 1.574 6.763 ( 21.751 12.558 -4.452) 25.507 9.040 ( -38.268 -22.094 32.512) 54.859 12.972 ( -2.250 -1.299 0.930) 2.760 13.170 ( 0.923 0.533 -6.043) 6.136 14.523 ( -11.359 -6.558 5.018) 14.043 14.867 ( -1.055 -0.609 -0.436) 1.294 14.992 ( 23.239 13.417 -9.262) 28.388 16.676 ( -5.533 -3.195 1.661) 6.602 18.890 ( 0.344 0.199 0.056) 0.401 19.049 ( 8.666 5.003 -9.129) 13.545 39.258 ( -1.667 -0.963 -0.654) 2.033 65.728 ( -66.042 -38.129 62.755) 98.760 ======================= Grid point 273 (33/162) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 21.378 12.342 3.467) 24.927 1.195 ( 13.259 7.655 28.815) 32.629 2.109 ( 36.248 20.928 7.309) 42.489 3.006 ( 6.627 3.826 -0.929) 7.708 3.488 ( 23.748 13.711 2.660) 27.551 5.412 ( -4.307 -2.486 -18.764) 19.412 5.926 ( 1.825 1.054 0.017) 2.108 6.383 ( 7.686 4.437 -15.695) 18.031 6.564 ( 3.099 1.789 -0.212) 3.585 7.251 ( 17.158 9.906 -3.949) 20.202 8.332 ( -23.821 -13.753 24.517) 36.846 12.881 ( -5.806 -3.352 0.762) 6.748 12.954 ( -16.200 -9.353 5.569) 19.517 14.167 ( -17.241 -9.954 -1.547) 19.969 14.845 ( -0.703 -0.406 -0.274) 0.857 15.615 ( 26.166 15.107 0.485) 30.218 16.606 ( -0.286 -0.165 -7.455) 7.462 18.901 ( 0.613 0.354 0.056) 0.710 19.184 ( 3.597 2.077 -7.455) 8.534 39.229 ( -0.889 -0.513 -2.141) 2.374 64.530 ( -41.148 -23.757 51.673) 70.198 ======================= Grid point 274 (34/162) ======================= q-point: ( 0.19 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 20.593 11.889 2.951) 23.961 1.554 ( 18.095 10.447 18.655) 28.010 2.908 ( 32.747 18.906 -2.962) 37.928 3.184 ( 8.876 5.124 -0.815) 10.281 4.060 ( 25.778 14.883 4.102) 30.047 5.319 ( -3.364 -1.942 -11.839) 12.460 5.974 ( 2.298 1.327 -0.117) 2.656 6.562 ( 8.192 4.730 -12.641) 15.789 6.648 ( 4.177 2.411 -0.011) 4.823 7.468 ( 0.910 0.525 10.687) 10.738 7.949 ( -9.454 -5.458 5.953) 12.434 12.549 ( -17.956 -10.367 8.111) 22.264 12.705 ( -9.724 -5.614 0.362) 11.234 13.765 ( -17.976 -10.378 -5.112) 21.377 14.843 ( 0.620 0.358 0.072) 0.720 16.105 ( 16.270 9.393 15.196) 24.163 16.663 ( 5.383 3.108 -18.325) 19.350 18.917 ( 0.786 0.454 0.040) 0.909 19.241 ( 1.857 1.072 -4.103) 4.630 39.216 ( -0.246 -0.142 -2.216) 2.234 63.729 ( -30.993 -17.894 28.886) 45.991 ======================= Grid point 275 (35/162) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 18.546 10.708 2.003) 21.509 1.992 ( 19.799 11.431 9.314) 24.687 3.401 ( 9.939 5.738 -0.513) 11.488 3.553 ( 22.971 13.262 -9.830) 28.287 4.631 ( 23.790 13.735 3.465) 27.687 5.288 ( 1.393 0.804 -1.634) 2.293 6.030 ( 2.642 1.526 -0.320) 3.068 6.748 ( 4.445 2.567 0.162) 5.136 6.748 ( 7.561 4.365 -12.423) 15.184 7.359 ( -6.648 -3.838 10.286) 12.835 7.835 ( -3.795 -2.191 5.697) 7.187 12.178 ( -14.210 -8.204 5.332) 17.253 12.445 ( -12.852 -7.420 0.082) 14.841 13.355 ( -17.923 -10.348 -4.692) 21.221 14.875 ( 2.183 1.260 0.299) 2.538 16.346 ( 5.688 3.284 15.180) 16.540 16.849 ( 10.169 5.871 -16.236) 20.037 18.936 ( 0.845 0.488 0.008) 0.976 19.279 ( 1.649 0.952 -1.891) 2.684 39.216 ( 0.226 0.131 -1.385) 1.410 63.086 ( -25.749 -14.866 14.542) 33.098 ======================= Grid point 276 (36/162) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 15.330 8.851 0.703) 17.716 2.433 ( 18.564 10.718 2.729) 21.609 3.624 ( 9.425 5.442 -0.067) 10.883 3.916 ( 8.694 5.019 -11.724) 15.435 5.111 ( 17.681 10.208 -0.379) 20.420 5.418 ( 10.363 5.983 8.575) 14.722 6.092 ( 2.711 1.565 -0.462) 3.165 6.845 ( 4.007 2.314 0.178) 4.631 6.857 ( 0.891 0.514 -13.033) 13.074 7.292 ( 2.147 1.240 4.862) 5.458 7.713 ( -6.741 -3.892 10.801) 13.313 11.907 ( -9.731 -5.618 1.973) 11.408 12.136 ( -13.839 -7.990 0.137) 15.980 12.961 ( -16.391 -9.463 -2.584) 19.102 14.937 ( 3.091 1.785 0.228) 3.576 16.416 ( 1.317 0.761 8.032) 8.175 17.077 ( 9.188 5.305 -8.442) 13.558 18.955 ( 0.785 0.453 -0.036) 0.907 19.318 ( 1.712 0.988 -0.501) 2.039 39.225 ( 0.461 0.266 -0.353) 0.639 62.559 ( -20.389 -11.772 6.382) 24.393 ======================= Grid point 277 (37/162) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( 11.027 6.366 -0.535) 12.744 2.826 ( 15.914 9.188 -2.102) 18.496 3.818 ( 7.342 4.239 0.341) 8.484 3.978 ( -2.078 -1.200 -7.129) 7.522 5.426 ( 10.461 6.040 -0.712) 12.101 5.714 ( 13.672 7.893 9.362) 18.354 6.150 ( 2.278 1.315 -0.538) 2.685 6.812 ( -3.574 -2.064 -7.737) 8.769 6.926 ( 3.076 1.776 0.094) 3.553 7.388 ( 1.762 1.017 -4.100) 4.577 7.591 ( -0.394 -0.227 13.208) 13.216 11.722 ( -6.970 -4.024 -0.723) 8.080 11.838 ( -11.849 -6.841 0.461) 13.690 12.628 ( -12.322 -7.114 0.341) 14.232 15.007 ( 2.901 1.675 -0.070) 3.351 16.427 ( -0.101 -0.058 4.595) 4.597 17.254 ( 6.333 3.656 -5.089) 8.909 18.971 ( 0.613 0.354 -0.079) 0.712 19.355 ( 1.511 0.873 0.334) 1.777 39.235 ( 0.439 0.253 0.475) 0.695 62.165 ( -14.103 -8.143 2.059) 16.415 ======================= Grid point 278 (38/162) ======================= q-point: ( 0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.773 ( 5.897 3.405 -1.324) 6.937 3.152 ( 12.535 7.237 -6.218) 15.753 3.869 ( -6.525 -3.767 -1.154) 7.622 3.948 ( 3.961 2.287 0.564) 4.609 5.597 ( 4.550 2.627 1.309) 5.415 5.970 ( 7.871 4.544 6.453) 11.147 6.190 ( 1.216 0.702 -0.625) 1.537 6.723 ( -3.875 -2.237 -0.780) 4.542 6.982 ( 1.838 1.061 0.071) 2.124 7.315 ( -4.830 -2.789 -8.828) 10.442 7.728 ( 8.681 5.012 9.964) 14.133 11.576 ( -5.924 -3.420 -3.502) 7.685 11.620 ( -6.890 -3.978 0.819) 7.998 12.424 ( -5.266 -3.040 3.615) 7.074 15.061 ( 1.690 0.976 -0.400) 1.992 16.417 ( -0.708 -0.409 3.196) 3.299 17.366 ( 3.620 2.090 -3.960) 5.758 18.982 ( 0.346 0.200 -0.106) 0.413 19.384 ( 0.959 0.554 0.790) 1.360 39.243 ( 0.241 0.139 0.956) 0.995 61.923 ( -7.151 -4.129 0.073) 8.258 ======================= Grid point 279 (39/162) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.845 ( 0.338 0.195 -1.457) 1.508 3.356 ( 2.929 1.691 -9.364) 9.956 3.745 ( -1.609 -0.929 3.150) 3.657 3.992 ( -0.229 -0.132 0.545) 0.606 5.637 ( -0.871 -0.503 2.345) 2.552 6.046 ( -1.364 -0.787 4.220) 4.504 6.201 ( -0.294 -0.170 -0.774) 0.846 6.650 ( -2.391 -1.380 2.712) 3.870 7.009 ( 0.440 0.254 0.236) 0.560 7.213 ( -4.255 -2.457 -13.905) 14.747 7.915 ( 7.239 4.180 11.891) 14.535 11.460 ( -3.856 -2.226 -6.297) 7.712 11.539 ( -0.028 -0.016 0.966) 0.966 12.393 ( 2.401 1.386 5.801) 6.430 15.080 ( -0.088 -0.051 -0.579) 0.588 16.395 ( -1.258 -0.726 2.266) 2.691 17.423 ( 1.458 0.842 -3.091) 3.520 18.986 ( 0.019 0.011 -0.108) 0.110 19.397 ( 0.213 0.123 1.011) 1.040 39.246 ( -0.026 -0.015 1.096) 1.096 61.842 ( 0.084 0.048 -0.452) 0.463 ======================= Grid point 281 (40/162) ======================= q-point: (-0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( -5.260 -3.037 -0.890) 6.139 3.230 ( -11.450 -6.610 -2.851) 13.525 3.859 ( 9.088 5.247 -3.067) 10.933 3.938 ( -4.429 -2.557 0.265) 5.121 5.561 ( -5.793 -3.344 2.068) 7.001 5.910 ( -10.430 -6.022 2.995) 12.410 6.177 ( -1.782 -1.029 -0.981) 2.279 6.620 ( -0.009 -0.005 1.454) 1.455 7.002 ( -0.976 -0.563 0.623) 1.288 7.112 ( -4.721 -2.726 -15.334) 16.274 8.043 ( 3.876 2.238 15.744) 16.368 11.422 ( 0.841 0.485 -8.009) 8.068 11.618 ( 6.756 3.900 0.767) 7.838 12.517 ( 8.036 4.639 5.690) 10.884 15.058 ( -1.780 -1.028 -0.500) 2.115 16.357 ( -2.189 -1.264 1.194) 2.795 17.437 ( -0.084 -0.049 -1.619) 1.621 18.983 ( -0.319 -0.184 -0.084) 0.378 19.394 ( -0.509 -0.294 1.067) 1.218 39.242 ( -0.280 -0.161 0.924) 0.979 61.926 ( 7.288 4.207 0.177) 8.417 ======================= Grid point 282 (41/162) ======================= q-point: (-0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( -10.478 -6.049 0.305) 12.102 2.912 ( -15.904 -9.182 2.249) 18.501 3.797 ( -7.759 -4.480 -0.272) 8.964 4.070 ( 8.224 4.748 -8.627) 12.830 5.366 ( -11.589 -6.691 1.718) 13.492 5.585 ( -17.518 -10.114 3.566) 20.540 6.124 ( -2.812 -1.624 -1.226) 3.471 6.662 ( 3.654 2.110 -3.901) 5.747 6.965 ( -2.286 -1.320 1.168) 2.887 7.005 ( -4.170 -2.408 -12.466) 13.364 8.088 ( 0.067 0.039 17.822) 17.823 11.507 ( 6.701 3.869 -7.341) 10.666 11.831 ( 11.503 6.641 0.253) 13.284 12.741 ( 11.310 6.530 3.284) 13.466 15.005 ( -2.748 -1.586 -0.155) 3.176 16.290 ( -3.894 -2.248 0.076) 4.497 17.423 ( -1.169 -0.675 0.374) 1.401 18.972 ( -0.611 -0.353 -0.047) 0.707 19.376 ( -1.042 -0.601 0.897) 1.501 39.234 ( -0.448 -0.258 0.429) 0.671 62.171 ( 14.158 8.174 2.228) 16.499 ======================= Grid point 283 (42/162) ======================= q-point: (-0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( -14.779 -8.533 1.926) 17.174 2.518 ( -18.556 -10.713 6.794) 22.478 3.596 ( -9.697 -5.598 -0.952) 11.237 4.149 ( -4.531 -2.616 -12.132) 13.212 5.036 ( -17.107 -9.877 4.341) 20.225 5.190 ( -13.987 -8.076 0.764) 16.169 6.054 ( -3.208 -1.852 -1.456) 3.980 6.718 ( -1.399 -0.808 -12.211) 12.318 6.900 ( -3.399 -1.962 1.688) 4.272 7.001 ( 6.410 3.701 -3.138) 8.040 8.049 ( -3.463 -1.999 15.725) 16.225 11.725 ( 12.410 7.165 -3.536) 14.760 12.118 ( 13.242 7.645 -0.391) 15.296 13.018 ( 12.864 7.427 -0.869) 14.880 14.941 ( -2.629 -1.518 0.349) 3.055 16.173 ( -6.570 -3.793 -0.571) 7.608 17.383 ( -2.368 -1.367 2.008) 3.393 18.956 ( -0.808 -0.466 -0.012) 0.933 19.348 ( -1.339 -0.773 0.285) 1.572 39.223 ( -0.443 -0.256 -0.395) 0.647 62.565 ( 20.348 11.748 6.553) 24.392 ======================= Grid point 284 (43/162) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( -17.733 -10.238 3.681) 20.804 2.079 ( -19.803 -11.433 12.415) 26.019 3.367 ( -10.094 -5.828 -1.583) 11.763 3.754 ( -28.606 -16.516 -6.881) 33.741 4.584 ( -22.407 -12.937 5.161) 26.383 5.082 ( 3.293 1.901 -8.401) 9.221 5.983 ( -2.974 -1.717 -1.569) 3.776 6.618 ( -5.838 -3.371 -12.863) 14.523 6.813 ( -4.176 -2.411 1.945) 5.199 7.267 ( 15.033 8.680 4.372) 17.901 7.932 ( -6.736 -3.889 8.603) 11.598 12.069 ( 17.763 10.255 2.896) 20.714 12.412 ( 12.189 7.037 -0.877) 14.102 13.320 ( 13.634 7.871 -5.873) 16.803 14.892 ( -1.561 -0.901 0.790) 1.968 15.984 ( -10.134 -5.851 -0.529) 11.714 17.309 ( -4.366 -2.521 2.255) 5.523 18.936 ( -0.877 -0.507 0.013) 1.013 19.315 ( -1.571 -0.907 -1.125) 2.135 39.215 ( -0.200 -0.116 -1.412) 1.431 63.090 ( 25.645 14.806 14.662) 33.044 ======================= Grid point 285 (44/162) ======================= q-point: (-0.19 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -19.358 -11.176 5.257) 22.962 1.636 ( -18.598 -10.737 19.917) 29.289 2.974 ( -38.049 -21.967 -0.371) 43.936 3.148 ( -8.925 -5.153 -1.988) 10.496 4.040 ( -24.841 -14.342 4.049) 28.968 5.222 ( 7.451 4.302 -15.425) 17.662 5.923 ( -2.240 -1.293 -1.479) 2.979 6.482 ( -5.937 -3.428 -12.993) 14.690 6.714 ( -4.405 -2.544 1.800) 5.396 7.552 ( 0.571 0.330 11.375) 11.394 7.832 ( 7.059 4.075 2.766) 8.607 12.522 ( 21.499 12.412 9.680) 26.645 12.660 ( 9.409 5.432 -0.943) 10.905 13.642 ( 14.893 8.598 -9.770) 19.778 14.872 ( -0.228 -0.132 0.922) 0.959 15.705 ( -14.515 -8.380 -0.779) 16.779 17.179 ( -7.111 -4.106 0.752) 8.246 18.917 ( -0.810 -0.468 0.025) 0.935 19.274 ( -2.227 -1.286 -3.744) 4.542 39.216 ( 0.264 0.153 -2.229) 2.250 63.731 ( 30.893 17.836 28.941) 45.935 ======================= Grid point 286 (45/162) ======================= q-point: (-0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -20.068 -11.586 6.396) 24.039 1.253 ( -15.147 -8.745 26.734) 31.947 2.084 ( -38.790 -22.395 8.998) 45.686 2.972 ( -6.354 -3.669 -2.033) 7.614 3.485 ( -23.159 -13.371 2.733) 26.881 5.383 ( 6.226 3.594 -19.917) 21.175 5.883 ( -1.246 -0.719 -1.183) 1.863 6.350 ( -5.792 -3.344 -15.214) 16.620 6.618 ( -3.891 -2.247 1.305) 4.679 7.264 ( -19.815 -11.440 -6.310) 23.734 8.282 ( 26.826 15.488 25.303) 39.996 12.837 ( 6.194 3.576 -0.539) 7.173 12.993 ( 17.854 10.308 9.256) 22.599 14.020 ( 19.142 11.051 -6.428) 23.019 14.877 ( 0.509 0.294 0.663) 0.886 15.318 ( -19.524 -11.272 -3.551) 22.822 16.990 ( -9.150 -5.283 -1.546) 10.678 18.900 ( -0.615 -0.355 0.032) 0.711 19.203 ( -4.347 -2.510 -7.715) 9.204 39.229 ( 0.897 0.518 -2.146) 2.383 64.530 ( 41.107 23.733 51.692) 70.179 ======================= Grid point 287 (46/162) ======================= q-point: (-0.06 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -19.729 -11.391 7.428) 23.961 0.829 ( -27.872 -16.092 9.396) 33.527 1.375 ( -17.161 -9.908 43.344) 47.659 2.865 ( -2.960 -1.709 -1.718) 3.825 3.033 ( -15.422 -8.904 0.664) 17.820 5.494 ( 3.365 1.943 -22.598) 22.929 5.866 ( -0.256 -0.148 -0.766) 0.821 6.176 ( -12.218 -7.054 -19.061) 23.714 6.543 ( -2.592 -1.496 0.657) 3.064 6.744 ( -22.118 -12.770 -5.504) 26.126 9.034 ( 39.212 22.639 32.787) 55.903 12.944 ( 3.296 1.903 0.113) 3.808 13.203 ( -2.599 -1.500 -5.072) 5.893 14.499 ( 18.472 10.665 5.892) 22.128 14.857 ( -16.654 -9.615 -7.972) 20.817 14.888 ( 0.291 0.168 0.179) 0.381 16.801 ( -5.881 -3.395 -0.876) 6.847 18.889 ( -0.324 -0.187 0.039) 0.376 19.053 ( -9.148 -5.281 -9.369) 14.119 39.258 ( 1.670 0.964 -0.655) 2.036 65.727 ( 66.053 38.136 62.766) 98.777 ======================= Grid point 289 (47/162) ======================= q-point: ( 0.06 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 8.265 24.630 5.102) 26.476 1.136 ( 6.245 14.584 27.941) 32.131 1.864 ( 21.838 34.455 13.142) 42.857 2.964 ( 4.989 5.786 -1.669) 7.820 3.338 ( 12.332 21.438 2.422) 24.850 5.428 ( -2.069 -5.252 -20.426) 21.191 5.897 ( 2.329 0.546 -0.549) 2.454 6.323 ( 4.794 6.437 -16.558) 18.401 6.574 ( 0.143 4.532 0.417) 4.554 7.134 ( 12.223 21.099 -7.465) 25.500 8.471 ( -15.351 -29.570 29.223) 44.317 12.893 ( -1.390 -5.985 0.011) 6.144 13.072 ( -9.594 -12.634 4.835) 16.584 14.205 ( -6.286 -22.399 -1.082) 23.290 14.836 ( -1.588 -0.662 -0.319) 1.749 15.341 ( 23.405 19.235 -4.463) 30.622 16.783 ( -9.735 11.183 -2.797) 15.089 18.898 ( 0.375 0.580 0.046) 0.692 19.166 ( 2.294 5.274 -8.625) 10.366 39.235 ( -0.633 -1.105 -1.867) 2.260 64.796 ( -26.726 -46.303 58.391) 79.169 ======================= Grid point 290 (48/162) ======================= q-point: ( 0.12 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 13.086 22.986 3.846) 26.728 1.427 ( 11.492 15.453 22.811) 29.853 2.619 ( 27.000 29.596 0.276) 40.063 3.132 ( 6.216 8.703 -1.313) 10.775 3.832 ( 20.022 20.515 4.112) 28.959 5.334 ( -2.404 -5.243 -15.310) 16.361 5.947 ( 2.445 1.296 -0.374) 2.793 6.477 ( 6.790 5.036 -13.204) 15.679 6.641 ( 1.819 5.466 0.259) 5.767 7.444 ( 5.086 7.714 4.902) 10.460 8.023 ( -9.925 -15.291 12.022) 21.837 12.686 ( -13.394 -16.593 7.448) 22.587 12.786 ( -6.720 -7.128 1.602) 9.926 13.862 ( -10.199 -18.781 -5.507) 22.070 14.818 ( 0.697 -1.183 -0.092) 1.376 15.901 ( 21.456 13.824 5.153) 26.039 16.745 ( -6.952 10.877 -8.801) 15.624 18.913 ( 0.559 0.833 0.045) 1.004 19.229 ( 1.244 2.287 -5.150) 5.771 39.219 ( -0.343 -0.428 -2.344) 2.408 63.989 ( -25.338 -29.212 36.020) 52.847 ======================= Grid point 291 (49/162) ======================= q-point: ( 0.19 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 13.581 20.760 3.208) 25.014 1.823 ( 15.417 16.650 13.068) 26.185 3.301 ( 19.966 17.037 -5.784) 26.877 3.353 ( 10.604 14.755 -2.688) 18.368 4.388 ( 22.068 17.880 4.637) 28.778 5.265 ( 0.059 -3.229 -6.832) 7.557 6.005 ( 2.458 1.978 -0.427) 3.184 6.650 ( 7.613 4.373 -11.087) 14.143 6.739 ( 2.866 6.200 -0.480) 6.847 7.417 ( -6.109 -6.204 11.798) 14.662 7.859 ( -1.758 -2.805 3.472) 4.797 12.294 ( -12.704 -14.973 6.518) 20.689 12.572 ( -10.267 -7.809 0.071) 12.899 13.489 ( -13.017 -16.285 -5.377) 21.530 14.840 ( 2.482 0.066 0.170) 2.489 16.307 ( 10.546 11.096 14.317) 20.960 16.777 ( 1.677 6.386 -15.546) 16.890 18.932 ( 0.594 1.077 0.026) 1.230 19.265 ( 1.147 1.310 -2.604) 3.132 39.214 ( 0.065 -0.033 -1.789) 1.791 63.326 ( -23.076 -22.116 19.337) 37.357 ======================= Grid point 292 (50/162) ======================= q-point: ( 0.25 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 11.334 19.863 1.955) 22.953 2.251 ( 16.524 14.337 5.876) 22.652 3.562 ( 7.377 9.829 -0.544) 12.301 3.804 ( 13.108 12.047 -12.200) 21.582 4.908 ( 19.569 14.034 2.326) 24.193 5.306 ( 6.820 1.249 3.870) 7.940 6.069 ( 2.417 2.403 -0.505) 3.445 6.791 ( 4.391 2.025 -7.412) 8.850 6.857 ( 3.063 5.975 -5.291) 8.548 7.270 ( -1.592 -4.749 6.166) 7.944 7.784 ( -5.093 -2.594 9.690) 11.250 11.979 ( -8.730 -11.603 3.027) 14.832 12.290 ( -13.068 -8.267 -0.184) 15.464 13.106 ( -14.001 -14.138 -3.392) 20.184 14.902 ( 3.449 1.955 0.296) 3.976 16.467 ( -1.566 8.315 11.089) 13.948 16.938 ( 10.635 2.568 -11.452) 15.838 18.953 ( 0.482 1.274 -0.007) 1.362 19.299 ( 1.493 0.913 -0.984) 2.008 39.219 ( 0.390 0.133 -0.818) 0.915 62.765 ( -19.891 -17.139 9.281) 27.848 ======================= Grid point 293 (51/162) ======================= q-point: ( 0.31 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 7.353 17.284 1.050) 18.813 2.658 ( 15.617 12.126 0.260) 19.774 3.764 ( 5.962 7.172 -0.182) 9.328 4.002 ( 1.376 5.184 -10.121) 11.454 5.296 ( 12.639 8.245 -1.279) 15.145 5.534 ( 14.708 5.597 10.139) 18.720 6.132 ( 2.101 2.427 -0.501) 3.248 6.819 ( -0.729 -3.109 -8.294) 8.887 6.935 ( 0.539 5.362 -2.299) 5.859 7.316 ( 7.074 1.019 0.465) 7.163 7.648 ( -6.614 -2.245 12.128) 13.995 11.763 ( -5.290 -8.712 0.284) 10.196 11.983 ( -13.085 -7.475 -0.007) 15.069 12.749 ( -12.444 -11.715 -0.781) 17.109 14.987 ( 3.047 3.689 0.152) 4.787 16.477 ( -3.642 4.618 5.521) 8.066 17.137 ( 9.907 0.913 -5.908) 11.571 18.973 ( 0.243 1.388 -0.047) 1.410 19.334 ( 1.706 0.540 0.020) 1.790 39.228 ( 0.523 0.086 0.087) 0.538 62.318 ( -15.246 -12.350 3.680) 19.963 ======================= Grid point 294 (52/162) ======================= q-point: ( 0.38 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( 3.003 13.700 -0.210) 14.027 3.012 ( 12.988 9.779 -3.581) 16.648 3.864 ( 0.919 -2.112 -0.740) 2.420 4.031 ( -3.370 9.377 -3.517) 10.566 5.522 ( 7.472 3.594 0.411) 8.301 5.831 ( 12.642 3.773 7.422) 15.138 6.184 ( 1.350 2.046 -0.397) 2.484 6.745 ( -2.641 -4.445 -2.966) 5.961 6.990 ( 0.217 4.144 -1.622) 4.455 7.380 ( -2.912 -0.417 -5.114) 5.900 7.626 ( 6.255 2.590 10.484) 12.480 11.612 ( -3.954 -6.648 -1.948) 7.976 11.720 ( -9.841 -5.135 0.406) 11.107 12.474 ( -7.342 -8.481 2.165) 11.425 15.068 ( 1.298 4.653 -0.165) 4.833 16.452 ( -2.895 2.073 3.418) 4.936 17.284 ( 6.986 -0.485 -4.136) 8.133 18.988 ( -0.089 1.391 -0.079) 1.396 19.365 ( 1.532 0.051 0.599) 1.646 39.237 ( 0.469 -0.090 0.695) 0.843 62.008 ( -9.406 -7.595 0.874) 12.121 ======================= Grid point 295 (53/162) ======================= q-point: ( 0.44 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( -1.928 10.194 -0.911) 10.414 3.278 ( 8.446 5.163 -7.073) 12.166 3.782 ( -4.119 -3.789 1.916) 5.916 4.080 ( -3.771 10.252 -0.742) 10.948 5.623 ( 2.243 0.079 1.864) 2.918 5.999 ( 5.126 -1.357 4.794) 7.148 6.214 ( -0.061 1.335 -0.236) 1.357 6.659 ( -2.008 -4.043 2.157) 5.003 7.020 ( -0.513 2.357 -2.593) 3.541 7.297 ( -5.682 1.116 -8.654) 10.413 7.804 ( 9.362 2.511 9.438) 13.529 11.489 ( -3.578 -4.933 -4.521) 7.588 11.567 ( -3.872 -1.464 0.755) 4.208 12.351 ( 0.589 -4.471 4.868) 6.635 15.115 ( -1.179 4.454 -0.451) 4.630 16.423 ( -2.130 0.887 2.490) 3.394 17.368 ( 4.345 -1.818 -3.431) 5.828 18.996 ( -0.467 1.273 -0.092) 1.359 19.385 ( 1.011 -0.485 0.898) 1.436 39.242 ( 0.291 -0.284 0.971) 1.053 61.851 ( -2.799 -3.092 -0.223) 4.176 ======================= Grid point 296 (54/162) ======================= q-point: (-0.50 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( -7.332 6.997 -0.791) 10.166 3.320 ( -5.258 -4.612 -5.700) 9.022 3.761 ( 4.200 1.704 1.235) 4.698 4.086 ( -6.792 9.579 -0.816) 11.771 5.605 ( -2.749 -2.641 2.173) 4.388 5.973 ( -3.910 -6.196 3.226) 8.005 6.204 ( -1.740 0.141 -0.606) 1.848 6.608 ( -0.080 -2.601 2.937) 3.924 7.018 ( -1.437 0.637 -3.996) 4.294 7.211 ( -6.361 1.992 -10.321) 12.286 7.963 ( 7.041 0.688 12.971) 14.775 11.410 ( -0.768 -2.634 -6.775) 7.309 11.566 ( 3.138 2.636 0.699) 4.158 12.400 ( 7.714 -0.813 5.934) 9.767 15.113 ( -3.442 3.091 -0.522) 4.655 16.396 ( -2.265 1.014 1.571) 2.937 17.401 ( 2.422 -3.134 -2.361) 4.612 18.997 ( -0.836 1.051 -0.081) 1.346 19.389 ( 0.330 -0.940 1.021) 1.426 39.241 ( 0.054 -0.415 0.956) 1.043 61.852 ( 4.232 0.946 -0.173) 4.339 ======================= Grid point 297 (55/162) ======================= q-point: (-0.44 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( -12.816 4.055 0.046) 13.443 3.081 ( -13.498 -7.894 -0.111) 15.637 3.842 ( 0.858 -2.015 -1.635) 2.733 4.084 ( -2.986 11.453 -4.158) 12.545 5.475 ( -8.091 -5.291 1.770) 9.828 5.748 ( -12.729 -9.911 3.145) 16.437 6.163 ( -2.802 -0.446 -0.973) 2.999 6.614 ( 2.893 -0.190 -0.639) 2.969 6.981 ( -2.712 -1.033 -5.707) 6.403 7.119 ( -6.877 2.556 -7.691) 10.628 8.049 ( 3.474 -1.660 16.602) 17.042 11.429 ( 4.625 0.287 -7.540) 8.850 11.717 ( 9.119 5.946 0.327) 10.892 12.579 ( 12.239 1.616 4.743) 13.225 15.063 ( -4.632 1.071 -0.318) 4.765 16.361 ( -3.863 2.090 0.423) 4.413 17.394 ( 1.294 -4.491 -0.573) 4.708 18.989 ( -1.139 0.762 -0.054) 1.371 19.378 ( -0.312 -1.223 0.975) 1.595 39.236 ( -0.185 -0.452 0.657) 0.819 62.012 ( 11.395 4.354 1.005) 12.240 ======================= Grid point 298 (56/162) ======================= q-point: (-0.38 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( -17.751 1.420 1.399) 17.862 2.732 ( -17.491 -8.731 4.155) 19.986 3.733 ( -9.268 -1.831 -1.197) 9.523 4.177 ( 0.320 4.867 -10.301) 11.398 5.220 ( -14.227 -7.696 2.823) 16.420 5.378 ( -17.172 -9.912 3.158) 20.077 6.103 ( -3.640 -0.543 -1.244) 3.885 6.698 ( 4.478 1.614 -7.291) 8.708 6.915 ( -2.600 -1.500 -4.163) 5.132 7.040 ( -4.934 3.386 -3.414) 6.890 8.051 ( -0.017 -3.613 17.149) 17.526 11.576 ( 10.640 3.115 -5.578) 12.411 11.974 ( 12.500 7.609 -0.233) 14.636 12.833 ( 14.607 2.818 1.572) 14.959 14.985 ( -4.342 -0.825 0.082) 4.420 16.296 ( -7.139 3.405 -0.531) 7.927 17.359 ( 0.645 -5.932 1.355) 6.119 18.974 ( -1.323 0.458 -0.022) 1.400 19.356 ( -0.783 -1.322 0.626) 1.659 39.227 ( -0.339 -0.390 0.046) 0.519 62.323 ( 18.355 6.963 3.839) 20.003 ======================= Grid point 299 (57/162) ======================= q-point: (-0.31 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( -21.452 -0.748 2.991) 21.672 2.322 ( -20.183 -8.840 8.833) 23.739 3.529 ( -12.240 -1.396 -1.612) 12.424 4.035 ( -18.134 -8.622 -10.923) 22.858 4.846 ( -20.466 -8.789 6.251) 23.134 5.097 ( -5.142 -1.090 -3.273) 6.192 6.033 ( -3.891 -0.333 -1.424) 4.156 6.695 ( -5.039 -0.972 -13.050) 14.022 6.872 ( -3.701 -0.422 1.775) 4.126 7.113 ( 9.899 6.080 0.257) 11.620 7.981 ( -3.442 -4.436 13.064) 14.219 11.850 ( 16.443 5.389 -0.710) 17.318 12.270 ( 12.916 7.441 -0.692) 14.922 13.123 ( 15.745 3.340 -2.882) 16.352 14.908 ( -2.757 -2.049 0.488) 3.470 16.176 ( -11.717 4.403 -0.644) 12.533 17.296 ( -0.409 -7.591 2.213) 7.917 18.954 ( -1.362 0.195 0.005) 1.376 19.327 ( -1.093 -1.313 -0.294) 1.733 39.218 ( -0.295 -0.242 -0.848) 0.930 62.769 ( 24.752 8.542 9.411) 27.824 ======================= Grid point 300 (58/162) ======================= q-point: (-0.25 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( -23.669 -2.347 4.468) 24.201 1.882 ( -21.043 -8.056 14.942) 27.037 3.297 ( -13.864 -2.692 -2.496) 14.342 3.444 ( -33.733 -12.294 -4.303) 36.160 4.360 ( -25.561 -8.998 5.196) 27.592 5.145 ( 5.719 3.908 -11.043) 13.035 5.968 ( -3.496 0.162 -1.397) 3.769 6.573 ( -7.135 -0.991 -12.495) 14.422 6.781 ( -5.500 -1.082 1.863) 5.907 7.411 ( 15.489 4.973 9.132) 18.656 7.857 ( -5.635 -2.715 4.009) 7.429 12.237 ( 21.705 6.406 5.740) 23.347 12.544 ( 11.110 5.949 -0.630) 12.619 13.435 ( 16.661 4.076 -7.369) 18.669 14.856 ( -0.610 -2.591 0.652) 2.740 15.978 ( -17.036 5.239 -0.051) 17.823 17.187 ( -2.547 -9.768 1.103) 10.155 18.932 ( -1.253 0.019 0.023) 1.254 19.292 ( -1.504 -1.326 -2.117) 2.915 39.214 ( 0.011 -0.048 -1.805) 1.805 63.328 ( 30.624 8.813 19.406) 37.311 ======================= Grid point 301 (59/162) ======================= q-point: (-0.19 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -24.810 -3.912 5.577) 25.728 1.468 ( -18.846 -5.953 22.593) 30.017 2.633 ( -41.585 -10.379 1.329) 42.882 3.113 ( -11.093 0.647 -1.894) 11.272 3.824 ( -27.375 -6.359 4.042) 28.394 5.298 ( 7.132 3.037 -16.691) 18.403 5.920 ( -2.660 0.917 -1.095) 3.019 6.445 ( -7.131 -0.199 -13.388) 15.170 6.673 ( -5.189 -1.831 1.341) 5.663 7.480 ( -11.167 -4.219 3.711) 12.501 7.967 ( 19.558 6.363 12.017) 23.820 12.682 ( 21.820 3.657 7.576) 23.385 12.766 ( 10.293 4.440 2.343) 11.452 13.783 ( 18.859 6.059 -8.562) 21.580 14.835 ( 1.038 -2.666 0.403) 2.889 15.697 ( -22.914 6.889 -0.406) 23.931 17.011 ( -5.088 -12.615 -1.636) 13.700 18.912 ( -1.017 -0.038 0.034) 1.018 19.245 ( -2.661 -1.380 -5.077) 5.896 39.219 ( 0.548 0.099 -2.350) 2.415 63.989 ( 37.925 7.281 36.040) 52.822 ======================= Grid point 306 (60/162) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 9.251 20.157 12.932) 25.673 1.809 ( 12.299 23.411 6.873) 27.324 3.214 ( 13.438 26.614 -5.352) 30.290 3.353 ( 8.834 16.437 -2.148) 18.784 4.270 ( 14.368 23.311 5.462) 27.923 5.218 ( 0.154 -6.077 -10.288) 11.950 5.983 ( 2.617 2.339 -0.899) 3.623 6.584 ( 5.725 5.762 -12.024) 14.510 6.760 ( 2.257 6.273 1.211) 6.776 7.448 ( -5.940 -9.031 11.456) 15.750 7.845 ( 0.645 -0.813 2.564) 2.766 12.315 ( -9.852 -19.991 6.685) 23.268 12.618 ( -4.896 -10.111 -0.020) 11.234 13.493 ( -8.134 -17.914 -6.656) 20.769 14.818 ( 0.145 1.287 0.209) 1.312 16.150 ( 18.552 11.176 3.432) 21.929 16.949 ( -9.757 9.007 -3.713) 13.788 18.933 ( 0.702 1.204 0.033) 1.394 19.270 ( 0.141 1.805 -2.738) 3.283 39.213 ( -0.040 -0.098 -1.935) 1.937 63.418 ( -16.417 -28.310 21.362) 39.081 ======================= Grid point 307 (61/162) ======================= q-point: ( 0.19 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 12.470 18.279 7.695) 23.427 2.245 ( 10.993 23.631 4.591) 26.463 3.532 ( 7.780 10.205 -2.619) 13.097 3.763 ( 10.450 21.771 -10.726) 26.424 4.748 ( 16.824 18.271 5.381) 25.414 5.209 ( 4.200 -1.916 -1.311) 4.799 6.052 ( 2.543 2.760 -0.753) 3.827 6.734 ( 5.305 3.663 -11.387) 13.085 6.871 ( 3.158 6.805 0.150) 7.504 7.251 ( -3.966 -9.219 4.697) 11.081 7.836 ( -2.817 -0.013 9.485) 9.895 11.983 ( -7.808 -15.996 2.985) 18.048 12.396 ( -9.214 -10.070 -0.616) 13.663 13.161 ( -10.605 -16.517 -3.706) 19.976 14.866 ( 2.955 2.857 0.280) 4.120 16.518 ( 11.250 9.549 8.079) 16.823 16.878 ( -4.710 3.791 -7.870) 9.924 18.959 ( 0.661 1.584 0.022) 1.717 19.290 ( 0.596 1.124 -1.179) 1.735 39.215 ( 0.198 0.096 -1.114) 1.136 62.885 ( -16.527 -22.102 11.235) 29.797 ======================= Grid point 308 (62/162) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 12.776 14.695 3.066) 19.712 2.637 ( 7.644 23.646 3.271) 25.065 3.728 ( 5.744 5.463 -2.383) 8.277 4.057 ( 3.294 14.715 -11.416) 18.913 5.171 ( 13.525 12.317 0.842) 18.313 5.344 ( 11.663 2.735 7.870) 14.333 6.121 ( 2.239 2.710 -0.536) 3.556 6.792 ( 0.434 -2.447 -9.434) 9.756 6.986 ( 1.371 6.961 -2.174) 7.420 7.198 ( 5.332 -1.953 0.897) 5.749 7.746 ( -6.479 -1.055 12.873) 14.450 11.740 ( -4.449 -12.119 0.251) 12.913 12.119 ( -11.658 -9.113 -0.776) 14.817 12.818 ( -11.132 -14.836 -0.889) 18.569 14.968 ( 4.126 4.935 0.325) 6.441 16.642 ( -6.808 8.793 7.032) 13.158 16.946 ( 11.100 -1.593 -7.140) 13.293 18.985 ( 0.375 1.961 0.003) 1.997 19.313 ( 1.150 0.482 -0.192) 1.261 39.221 ( 0.378 0.038 -0.276) 0.469 62.430 ( -14.237 -16.365 5.130) 22.290 ======================= Grid point 309 (63/162) ======================= q-point: ( 0.31 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( 8.446 11.985 -0.208) 14.663 2.972 ( 5.669 21.190 1.851) 22.013 3.818 ( 2.387 -1.695 -2.167) 3.643 4.203 ( -2.236 15.069 -6.594) 16.600 5.428 ( 8.019 5.192 -0.205) 9.555 5.630 ( 14.878 3.906 8.184) 17.424 6.179 ( 1.731 2.103 -0.232) 2.734 6.733 ( -1.788 -5.421 -4.795) 7.455 7.050 ( -1.005 5.990 -2.738) 6.662 7.335 ( 8.093 1.217 -2.365) 8.519 7.633 ( -4.788 0.564 10.962) 11.975 11.585 ( -2.063 -8.703 -1.118) 9.014 11.842 ( -10.869 -6.937 -0.492) 12.903 12.507 ( -8.779 -12.739 1.546) 15.549 15.090 ( 3.039 6.764 0.169) 7.417 16.572 ( -7.494 4.588 3.058) 9.303 17.121 ( 10.352 -2.358 -3.763) 11.264 19.009 ( -0.103 2.236 -0.018) 2.238 19.337 ( 1.469 -0.254 0.404) 1.544 39.227 ( 0.445 -0.185 0.333) 0.586 62.086 ( -10.188 -10.897 1.859) 15.034 ======================= Grid point 310 (64/162) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.059 ( 1.482 12.065 -1.401) 12.236 3.234 ( 4.185 13.550 -0.886) 14.209 3.790 ( -1.288 -4.142 0.279) 4.346 4.294 ( -5.165 16.107 -3.443) 17.262 5.567 ( 4.579 1.046 1.179) 4.842 5.861 ( 9.530 -0.632 5.134) 10.844 6.220 ( 0.953 1.331 0.179) 1.647 6.644 ( -1.850 -5.662 0.941) 6.030 7.075 ( -1.971 4.310 -4.841) 6.775 7.401 ( -2.885 2.510 -2.425) 4.528 7.667 ( 7.452 1.232 6.507) 9.970 11.483 ( -1.912 -5.750 -2.392) 6.515 11.635 ( -6.701 -3.581 0.057) 7.598 12.294 ( -2.421 -9.870 3.721) 10.823 15.189 ( -0.025 7.446 -0.128) 7.447 16.498 ( -5.028 2.565 2.085) 6.017 17.241 ( 7.272 -3.749 -3.242) 8.800 19.025 ( -0.674 2.312 -0.031) 2.408 19.356 ( 1.420 -0.973 0.731) 1.871 39.232 ( 0.414 -0.428 0.654) 0.885 61.873 ( -4.932 -5.960 0.383) 7.746 ======================= Grid point 311 (65/162) ======================= q-point: ( 0.44 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.143 ( -5.727 12.224 -0.927) 13.531 3.342 ( -1.456 1.249 -3.896) 4.343 3.744 ( -0.211 0.299 2.894) 2.917 4.339 ( -7.880 15.578 -2.495) 17.635 5.604 ( 0.205 -1.922 1.768) 2.620 5.930 ( 1.910 -5.482 3.415) 6.735 6.230 ( -0.824 0.223 0.167) 0.870 6.575 ( -0.098 -4.249 3.397) 5.441 7.070 ( -2.641 2.905 -7.183) 8.185 7.347 ( -6.016 3.251 -4.066) 7.956 7.825 ( 9.059 -0.373 8.258) 12.264 11.401 ( -1.991 -3.543 -4.285) 5.906 11.558 ( -0.220 0.470 0.285) 0.592 12.246 ( 6.019 -6.147 5.357) 10.135 15.226 ( -3.825 6.299 -0.343) 7.377 16.456 ( -2.898 2.692 1.467) 4.218 17.297 ( 4.684 -5.334 -2.703) 7.596 19.031 ( -1.222 2.135 -0.031) 2.460 19.365 ( 1.050 -1.494 0.886) 2.030 39.233 ( 0.306 -0.571 0.741) 0.984 61.802 ( 1.137 -1.837 0.001) 2.160 ======================= Grid point 313 (66/162) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.101 ( -12.681 10.841 0.532) 16.691 3.213 ( -9.685 -5.521 -2.116) 11.347 3.788 ( 3.050 0.792 0.338) 3.169 4.336 ( -9.596 14.631 -2.931) 17.740 5.537 ( -4.583 -4.059 1.731) 6.362 5.818 ( -6.450 -9.094 2.825) 11.502 6.203 ( -2.046 -0.271 -0.318) 2.088 6.563 ( 2.195 -1.572 1.648) 3.163 7.041 ( -3.652 1.948 -8.567) 9.514 7.266 ( -6.842 2.787 -4.321) 8.559 7.943 ( 6.222 -2.642 12.848) 14.518 11.367 ( 1.493 -1.397 -5.841) 6.188 11.635 ( 6.345 4.053 -0.042) 7.529 12.362 ( 12.178 -2.862 5.443) 13.642 15.184 ( -6.601 3.619 -0.295) 7.534 16.449 ( -2.423 4.727 0.475) 5.333 17.299 ( 2.854 -7.111 -1.341) 7.778 19.025 ( -1.644 1.726 -0.021) 2.384 19.362 ( 0.494 -1.704 0.910) 1.994 39.231 ( 0.130 -0.572 0.633) 0.863 61.876 ( 7.746 1.291 0.453) 7.866 ======================= Grid point 314 (67/162) ======================= q-point: (-0.44 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.924 ( -17.207 4.253 2.668) 17.925 2.942 ( -16.360 -2.532 0.540) 16.564 3.809 ( -1.110 -1.645 -2.149) 2.926 4.313 ( -7.842 10.680 -6.147) 14.606 5.364 ( -10.208 -5.437 2.386) 11.809 5.549 ( -13.455 -9.418 3.194) 16.731 6.158 ( -2.956 -0.123 -0.695) 3.039 6.624 ( 5.103 1.269 -3.218) 6.165 6.984 ( -4.916 1.578 -8.051) 9.565 7.173 ( -6.692 2.268 -2.741) 7.579 7.983 ( 2.916 -4.816 16.085) 17.042 11.439 ( 7.286 0.908 -5.783) 9.347 11.839 ( 11.197 6.006 -0.515) 12.716 12.583 ( 15.437 -0.921 3.620) 15.882 15.083 ( -7.283 0.770 -0.033) 7.324 16.454 ( -4.476 7.554 -0.712) 8.810 17.259 ( 1.941 -9.112 0.639) 9.338 19.009 ( -1.871 1.178 -0.005) 2.211 19.349 ( -0.098 -1.618 0.743) 1.783 39.226 ( -0.079 -0.453 0.302) 0.551 62.090 ( 14.607 3.293 1.967) 15.102 ======================= Grid point 315 (68/162) ======================= q-point: (-0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( -18.975 -5.863 5.042) 20.491 2.636 ( -22.765 4.652 3.128) 23.445 3.710 ( -8.584 -0.951 -2.540) 9.002 4.226 ( -11.255 -0.461 -11.556) 16.138 5.097 ( -15.786 -3.701 6.948) 17.640 5.230 ( -12.753 -4.474 0.395) 13.521 6.100 ( -3.792 0.226 -1.015) 3.932 6.728 ( 2.770 1.489 -10.089) 10.568 6.925 ( -3.276 2.363 -2.161) 4.581 7.101 ( -2.869 2.260 -1.314) 3.881 7.957 ( 0.365 -5.526 15.615) 16.568 11.633 ( 13.198 2.766 -3.145) 13.846 12.113 ( 13.328 5.808 -0.877) 14.565 12.858 ( 17.000 0.017 0.262) 17.002 14.965 ( -6.005 -1.038 0.259) 6.099 16.429 ( -8.921 9.761 -1.129) 13.272 17.190 ( 1.594 -11.011 1.944) 11.295 18.986 ( -1.883 0.630 0.011) 1.986 19.328 ( -0.616 -1.364 0.212) 1.512 39.220 ( -0.222 -0.268 -0.300) 0.460 62.434 ( 21.308 3.998 5.226) 22.301 ======================= Grid point 316 (69/162) ======================= q-point: (-0.31 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( -21.575 -4.436 8.990) 23.791 2.253 ( -25.321 1.296 4.622) 25.772 3.518 ( -12.828 -0.112 -2.699) 13.109 3.860 ( -25.610 -7.669 -10.145) 28.594 4.722 ( -23.473 -2.985 6.881) 24.643 5.127 ( -0.003 3.406 -4.245) 5.443 6.037 ( -3.948 0.624 -1.129) 4.154 6.694 ( -6.271 1.054 -12.542) 14.062 6.874 ( -5.692 0.260 1.797) 5.974 7.209 ( 11.492 3.411 2.575) 12.261 7.895 ( -1.981 -3.832 10.600) 11.444 11.936 ( 18.524 3.394 1.691) 18.908 12.388 ( 12.960 3.739 -0.790) 13.511 13.160 ( 18.040 0.809 -3.765) 18.446 14.869 ( -3.617 -1.413 0.376) 3.902 16.332 ( -14.276 10.495 0.403) 17.724 17.093 ( 0.323 -12.296 0.667) 12.318 18.959 ( -1.708 0.210 0.024) 1.721 19.302 ( -1.065 -1.083 -0.902) 1.767 39.215 ( -0.177 -0.084 -1.125) 1.142 62.887 ( 27.389 3.095 11.283) 29.783 ======================= Grid point 324 (70/162) ======================= q-point: ( 0.19 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( 8.842 17.681 4.690) 20.318 2.696 ( 12.784 21.663 4.442) 25.543 3.698 ( 3.901 6.212 -3.597) 8.170 4.162 ( 4.325 17.990 -11.986) 22.045 5.088 ( 11.802 15.599 7.137) 20.822 5.218 ( 6.013 3.755 1.292) 7.206 6.109 ( 2.309 2.829 -0.696) 3.718 6.759 ( 0.686 -2.205 -10.722) 10.968 6.986 ( 5.540 4.181 -0.445) 6.955 7.128 ( 0.906 -1.097 -0.891) 1.679 7.848 ( -5.599 1.080 14.129) 15.236 11.688 ( -4.472 -13.422 -0.981) 14.182 12.176 ( -6.792 -12.104 -1.202) 13.931 12.846 ( -10.008 -15.445 -0.459) 18.409 14.954 ( 3.522 5.947 0.344) 6.920 16.650 ( 14.741 3.212 0.347) 15.090 16.948 ( -11.579 4.106 0.063) 12.285 18.993 ( 1.053 1.829 0.033) 2.110 19.309 ( -0.027 0.810 -0.135) 0.822 39.218 ( 0.106 0.137 -0.431) 0.464 62.473 ( -11.265 -19.333 5.746) 23.102 ======================= Grid point 325 (71/162) ======================= q-point: ( 0.25 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( 8.674 13.502 1.094) 16.086 3.099 ( 8.440 22.498 4.960) 24.536 3.765 ( 1.285 -1.093 -3.775) 4.135 4.381 ( 1.192 17.277 -8.842) 19.445 5.369 ( 5.676 6.653 0.431) 8.756 5.424 ( 13.638 6.247 7.889) 16.949 6.168 ( 1.805 1.929 -0.091) 2.643 6.702 ( -1.279 -6.086 -6.113) 8.720 7.120 ( 1.648 6.343 -1.945) 6.836 7.197 ( 7.336 1.589 -3.705) 8.370 7.745 ( -6.831 0.792 12.971) 14.681 11.525 ( -1.615 -9.209 -1.739) 9.509 11.932 ( -8.673 -9.702 -1.366) 13.085 12.527 ( -9.635 -14.650 1.989) 17.647 15.095 ( 4.635 7.808 0.338) 9.087 16.787 ( -11.474 4.690 1.669) 12.507 16.895 ( 12.741 -2.123 -2.197) 13.103 19.029 ( 0.648 2.373 0.047) 2.460 19.316 ( 0.493 -0.124 0.325) 0.604 39.220 ( 0.186 -0.107 0.073) 0.227 62.134 ( -9.316 -13.489 2.551) 16.590 ======================= Grid point 326 (72/162) ======================= q-point: ( 0.31 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( 6.813 9.829 -1.717) 12.082 3.404 ( 0.863 21.194 5.304) 21.865 3.745 ( 0.957 -4.789 -1.775) 5.196 4.542 ( -2.965 18.321 -5.995) 19.503 5.503 ( 4.529 2.558 1.186) 5.335 5.677 ( 11.310 0.584 4.943) 12.357 6.210 ( 1.451 1.091 0.554) 1.897 6.613 ( -1.674 -6.548 -0.899) 6.818 7.165 ( -2.410 5.778 -4.129) 7.499 7.369 ( 8.673 2.083 -2.303) 9.212 7.653 ( -4.243 0.931 7.480) 8.650 11.445 ( 0.048 -4.903 -1.321) 5.078 11.711 ( -7.413 -6.232 -1.056) 9.742 12.248 ( -6.056 -13.473 3.460) 15.171 15.246 ( 2.913 8.711 0.205) 9.188 16.648 ( -8.868 3.148 0.919) 9.455 17.055 ( 9.455 -4.059 -2.263) 10.536 19.059 ( -0.151 2.837 0.059) 2.841 19.323 ( 0.985 -1.174 0.585) 1.640 39.222 ( 0.256 -0.387 0.330) 0.570 61.897 ( -5.834 -8.209 1.011) 10.121 ======================= Grid point 327 (73/162) ======================= q-point: ( 0.38 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.242 ( 3.666 7.283 -3.783) 8.988 3.493 ( -7.711 8.627 2.654) 11.871 3.754 ( 1.112 3.104 3.292) 4.659 4.639 ( -6.874 18.263 -4.490) 20.024 5.568 ( 1.971 -0.861 1.299) 2.513 5.807 ( 6.216 -4.848 3.192) 8.505 6.236 ( 0.415 0.526 0.909) 1.129 6.529 ( -0.421 -5.832 2.688) 6.435 7.165 ( -3.686 5.074 -6.725) 9.196 7.459 ( -2.364 2.810 0.794) 3.757 7.668 ( 6.951 -1.165 2.796) 7.583 11.408 ( -1.453 -1.511 -1.631) 2.656 11.577 ( -2.845 -2.332 -0.421) 3.702 12.087 ( 2.164 -10.969 4.459) 12.037 15.345 ( -1.405 7.823 -0.007) 7.948 16.558 ( -5.469 3.715 0.784) 6.658 17.141 ( 6.679 -6.283 -2.519) 9.510 19.077 ( -1.141 2.933 0.067) 3.148 19.327 ( 1.291 -1.938 0.718) 2.437 39.222 ( 0.310 -0.556 0.413) 0.759 61.776 ( -1.275 -3.910 0.455) 4.138 ======================= Grid point 328 (74/162) ======================= q-point: (-0.56 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.299 ( -4.248 -0.035 -4.000) 5.835 3.402 ( -8.924 8.537 1.784) 12.478 3.787 ( -1.624 3.309 4.374) 5.719 4.664 ( -10.238 16.426 -3.886) 19.742 5.553 ( -1.480 -2.926 1.363) 3.551 5.791 ( -0.468 -8.193 2.397) 8.549 6.228 ( -1.359 -0.206 0.725) 1.554 6.502 ( 2.509 -2.886 2.757) 4.714 7.143 ( -4.463 4.660 -8.385) 10.580 7.397 ( -5.987 1.242 -1.241) 6.239 7.792 ( 8.098 -2.762 6.929) 11.010 11.362 ( -2.078 -0.394 -2.901) 3.590 11.578 ( 3.484 1.353 -0.565) 3.780 12.115 ( 10.891 -6.748 5.255) 13.847 15.342 ( -6.321 5.061 -0.089) 8.098 16.540 ( -2.289 5.941 0.195) 6.369 17.162 ( 4.236 -8.204 -1.829) 9.413 19.077 ( -1.966 2.445 0.067) 3.138 19.329 ( 1.227 -2.063 0.769) 2.520 39.221 ( 0.302 -0.549 0.406) 0.747 61.777 ( 4.100 -0.843 0.477) 4.213 ======================= Grid point 329 (75/162) ======================= q-point: (-0.50 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.117 ( -12.010 -3.852 -0.167) 12.614 3.322 ( -15.167 10.815 1.661) 18.702 3.781 ( 0.781 -1.800 0.504) 2.026 4.608 ( -12.537 11.252 -4.961) 17.561 5.460 ( -5.945 -3.080 2.118) 7.023 5.642 ( -7.268 -7.783 2.485) 10.935 6.197 ( -1.883 -0.213 0.333) 1.924 6.553 ( 4.582 0.496 -0.458) 4.632 7.104 ( -5.476 4.521 -8.433) 11.025 7.297 ( -6.207 -0.013 -2.105) 6.554 7.866 ( 4.897 -4.932 11.964) 13.836 11.361 ( 2.420 0.775 -3.984) 4.726 11.712 ( 9.025 3.272 -1.088) 9.661 12.297 ( 15.417 -3.409 4.815) 16.508 15.241 ( -9.111 1.993 0.038) 9.327 16.586 ( -1.339 8.949 -0.977) 9.102 17.126 ( 2.220 -10.180 -0.101) 10.420 19.059 ( -2.372 1.534 0.059) 2.826 19.327 ( 0.743 -1.614 0.718) 1.917 39.221 ( 0.189 -0.395 0.315) 0.539 61.898 ( 10.090 0.880 1.060) 10.183 ======================= Grid point 330 (76/162) ======================= q-point: (-0.44 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( -16.107 -3.076 2.051) 16.525 3.078 ( -22.312 5.657 3.840) 23.336 3.771 ( -0.639 -1.878 -3.136) 3.711 4.450 ( -13.894 1.851 -8.710) 16.503 5.305 ( -10.130 0.905 5.550) 11.586 5.409 ( -12.498 -4.326 2.034) 13.381 6.159 ( -2.683 0.248 -0.252) 2.706 6.660 ( 5.996 2.159 -5.498) 8.417 7.048 ( -6.230 4.847 -6.030) 9.933 7.191 ( -5.627 -0.667 -1.781) 5.940 7.871 ( 2.578 -6.274 14.824) 16.302 11.469 ( 8.506 2.242 -3.548) 9.485 11.931 ( 12.647 2.737 -1.356) 13.011 12.554 ( 17.316 -1.700 2.755) 17.616 15.092 ( -9.033 0.205 0.237) 9.039 16.649 ( -3.936 11.728 -2.111) 12.550 17.043 ( 1.431 -12.445 1.872) 12.666 19.029 ( -2.373 0.619 0.047) 2.453 19.321 ( 0.025 -0.972 0.465) 1.078 39.220 ( -0.006 -0.174 0.061) 0.185 62.135 ( 16.366 1.183 2.593) 16.612 ======================= Grid point 341 (77/162) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( 5.267 11.550 -0.319) 12.698 3.486 ( 12.932 14.804 5.148) 20.320 3.724 ( -3.732 -1.232 -1.433) 4.183 4.703 ( 5.286 14.568 -7.095) 17.044 5.456 ( 4.946 3.322 3.502) 6.911 5.555 ( 3.723 5.723 2.456) 7.256 6.198 ( 1.175 1.295 0.776) 1.913 6.576 ( -1.605 -6.225 -1.632) 6.633 7.215 ( 8.059 2.863 -5.010) 9.912 7.265 ( 0.724 5.398 -3.349) 6.394 7.759 ( -6.672 -0.026 10.326) 12.294 11.394 ( 0.618 -3.733 -2.083) 4.319 11.747 ( -5.056 -8.744 -1.709) 10.244 12.245 ( -9.514 -13.724 4.164) 17.211 15.262 ( 5.182 8.629 0.268) 10.068 16.761 ( 3.233 -4.473 -2.445) 6.037 16.936 ( -3.942 3.773 1.145) 5.575 19.076 ( 1.384 2.382 0.109) 2.757 19.308 ( -0.558 -0.685 0.565) 1.048 39.217 ( -0.096 -0.195 0.190) 0.289 61.907 ( -5.488 -9.410 1.292) 10.970 ======================= Grid point 342 (78/162) ======================= q-point: ( 0.31 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.246 ( 4.222 8.358 -2.016) 9.578 3.625 ( -3.378 -4.659 -1.123) 5.863 3.793 ( 4.305 14.963 8.208) 17.601 4.896 ( -1.181 16.912 -6.120) 18.024 5.534 ( 1.881 0.596 1.804) 2.674 5.648 ( 5.716 -3.459 2.143) 7.016 6.230 ( 1.162 1.317 1.637) 2.401 6.483 ( -1.654 -6.413 1.663) 6.829 7.283 ( -2.958 6.371 -4.413) 8.295 7.408 ( 9.150 1.677 -2.125) 9.542 7.648 ( -4.943 -1.845 3.949) 6.591 11.408 ( 1.678 1.342 -0.129) 2.153 11.602 ( -3.779 -4.577 -1.546) 6.134 11.981 ( -4.750 -13.382 4.352) 14.852 15.414 ( 2.466 7.723 0.244) 8.111 16.701 ( -6.075 2.506 -0.521) 6.592 16.967 ( 5.553 -4.727 -1.541) 7.453 19.118 ( 0.200 3.103 0.174) 3.114 19.291 ( 0.225 -2.015 0.588) 2.111 39.214 ( 0.047 -0.382 0.173) 0.422 61.766 ( -2.650 -4.996 0.824) 5.715 ======================= Grid point 343 (79/162) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.358 ( -0.344 4.263 -3.033) 5.243 3.527 ( -2.508 -1.387 -0.093) 2.868 3.917 ( -4.115 8.992 8.881) 13.291 4.984 ( -7.756 15.785 -5.180) 18.335 5.540 ( -0.100 -1.708 1.002) 1.982 5.677 ( 4.196 -7.746 1.591) 8.952 6.251 ( -0.886 1.161 1.801) 2.319 6.423 ( 2.081 -4.609 2.965) 5.862 7.280 ( -4.763 6.716 -6.029) 10.205 7.488 ( -3.778 -0.519 1.470) 4.087 7.624 ( 7.646 -2.974 0.360) 8.212 11.429 ( -3.623 3.421 0.061) 4.983 11.543 ( 0.736 -1.000 -1.006) 1.598 11.873 ( 7.026 -10.259 4.374) 13.181 15.476 ( -2.936 4.954 0.187) 5.762 16.652 ( -4.094 5.912 -0.426) 7.203 16.999 ( 5.264 -7.799 -1.876) 9.594 19.137 ( -1.738 2.994 0.200) 3.468 19.282 ( 1.477 -2.479 0.600) 2.948 39.212 ( 0.216 -0.383 0.144) 0.463 61.719 ( 1.108 -1.892 0.735) 2.312 ======================= Grid point 345 (80/162) ======================= q-point: (-0.56 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( -9.025 -1.709 -1.404) 9.292 3.559 ( 0.365 6.172 -1.486) 6.358 3.834 ( -10.065 0.524 7.851) 12.776 4.925 ( -12.954 7.629 -5.492) 16.005 5.509 ( -2.092 -0.560 1.807) 2.821 5.642 ( -0.499 -5.473 1.540) 5.708 6.226 ( -1.935 0.056 1.597) 2.509 6.469 ( 5.367 -0.446 1.653) 5.634 7.257 ( -5.782 6.761 -6.500) 11.018 7.381 ( -5.325 -2.881 -1.791) 6.313 7.725 ( 6.490 -3.897 5.943) 9.625 11.379 ( -3.151 1.718 -0.989) 3.722 11.603 ( 5.823 0.892 -1.613) 6.108 12.001 ( 14.568 -4.165 4.931) 15.933 15.412 ( -8.022 1.878 0.189) 8.242 16.680 ( -0.543 7.323 -1.145) 7.432 16.991 ( 2.865 -8.157 -0.853) 8.688 19.118 ( -2.787 1.385 0.170) 3.117 19.292 ( 1.703 -1.296 0.619) 2.227 39.213 ( 0.299 -0.220 0.169) 0.408 61.766 ( 5.678 -0.239 0.836) 5.744 ======================= Grid point 359 (81/162) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.393 ( 2.801 6.229 -1.770) 7.055 3.520 ( -1.874 -5.117 -1.433) 5.635 4.011 ( 3.197 5.954 10.524) 12.507 5.170 ( 4.570 9.228 -6.152) 11.995 5.529 ( 1.398 -0.996 1.567) 2.324 5.564 ( -3.255 -3.516 0.762) 4.852 6.271 ( 1.672 2.812 2.503) 4.119 6.369 ( -2.591 -4.763 2.710) 6.062 7.415 ( 1.401 5.719 -3.895) 7.059 7.433 ( 4.997 1.910 -1.029) 5.448 7.573 ( -5.550 -5.713 0.338) 7.972 11.493 ( 4.393 6.344 1.629) 7.887 11.540 ( -0.859 -1.393 -1.613) 2.298 11.736 ( -6.752 -10.704 3.926) 13.251 15.527 ( 1.852 3.171 0.311) 3.686 16.755 ( 2.161 2.838 -1.181) 3.757 16.877 ( -2.852 -3.996 -1.391) 5.103 19.178 ( 1.563 2.691 0.307) 3.127 19.246 ( -1.357 -2.320 0.487) 2.731 39.208 ( -0.089 -0.157 0.031) 0.184 61.700 ( -0.967 -1.668 0.872) 2.116 ======================= Grid point 542 (82/162) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 0.000 0.000 6.608) 6.608 0.432 ( 0.000 -0.000 6.608) 6.608 2.380 ( -0.000 0.000 50.521) 50.521 2.808 ( 0.000 0.000 -1.355) 1.355 2.808 ( 0.000 0.000 -1.355) 1.355 4.897 ( 0.000 0.000 -35.083) 35.083 5.862 ( 0.000 0.000 -0.344) 0.344 5.862 ( 0.000 -0.000 -0.344) 0.344 6.507 ( 0.000 0.000 0.085) 0.085 6.507 ( 0.000 0.000 0.085) 0.085 9.837 ( 0.000 -0.000 5.419) 5.419 13.005 ( 0.000 0.000 0.692) 0.692 13.005 ( -0.000 -0.000 0.692) 0.692 14.513 ( 0.000 -0.000 0.469) 0.469 14.880 ( 0.000 0.000 -0.265) 0.265 14.880 ( 0.000 0.000 -0.265) 0.265 16.783 ( -0.000 0.000 0.671) 0.671 18.887 ( 0.000 0.000 0.049) 0.049 18.887 ( 0.000 0.000 0.049) 0.049 39.286 ( -0.000 0.000 -0.020) 0.020 66.895 ( 0.000 0.000 0.123) 0.123 ======================= Grid point 543 (83/162) ======================= q-point: ( 0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 17.344 10.014 7.390) 21.347 1.020 ( 33.328 19.242 3.364) 38.631 2.272 ( -4.428 -2.556 36.137) 36.497 2.856 ( 3.639 2.101 -1.748) 4.551 3.087 ( 20.238 11.684 9.033) 25.054 4.893 ( -0.128 -0.074 -33.393) 33.394 5.881 ( 1.092 0.630 -0.809) 1.498 5.946 ( 6.606 3.814 -4.989) 9.114 6.518 ( 1.644 0.949 0.700) 2.023 6.739 ( 18.341 10.589 -0.203) 21.179 9.435 ( -29.841 -17.229 10.529) 36.031 12.984 ( -2.577 -1.488 0.111) 2.977 13.130 ( 5.706 3.294 0.597) 6.616 14.583 ( -14.825 -8.559 1.309) 17.168 14.844 ( 18.910 10.918 -5.214) 22.449 14.864 ( -0.794 -0.458 0.181) 0.935 16.727 ( -4.457 -2.573 2.456) 5.703 18.891 ( 0.342 0.197 0.039) 0.397 18.956 ( 5.119 2.956 -1.812) 6.183 39.254 ( -2.393 -1.382 0.019) 2.763 66.390 ( -39.736 -22.941 13.510) 47.831 ======================= Grid point 544 (84/162) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 20.576 11.880 6.417) 24.611 1.697 ( 22.741 13.129 15.498) 30.491 2.322 ( 11.566 6.678 12.565) 18.337 2.973 ( 6.589 3.804 -2.043) 7.878 3.616 ( 25.109 14.497 11.016) 31.015 4.907 ( 1.731 0.999 -27.919) 27.990 5.911 ( 1.569 0.906 -1.304) 2.232 6.118 ( 8.242 4.758 -8.817) 12.973 6.578 ( 3.517 2.030 1.422) 4.303 7.231 ( 22.358 12.908 0.224) 25.818 8.702 ( -31.840 -18.383 11.475) 38.514 12.884 ( -6.272 -3.621 -0.559) 7.264 13.102 ( -8.594 -4.962 8.387) 12.993 14.066 ( -24.804 -14.321 -7.753) 29.672 14.850 ( -0.337 -0.195 0.684) 0.787 15.499 ( 31.689 18.296 -8.235) 37.506 16.629 ( -3.339 -1.928 6.417) 7.486 18.902 ( 0.606 0.350 0.032) 0.701 19.076 ( 4.903 2.831 -2.975) 6.396 39.202 ( -1.794 -1.036 -0.557) 2.145 65.338 ( -48.656 -28.091 24.390) 61.249 ======================= Grid point 545 (85/162) ======================= q-point: ( 0.19 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 19.538 11.281 5.249) 23.164 2.034 ( 10.543 6.087 25.626) 28.371 2.790 ( 25.049 14.462 -9.560) 30.463 3.153 ( 9.095 5.251 -1.997) 10.690 4.191 ( 24.746 14.287 9.000) 29.958 4.989 ( 5.902 3.408 -18.704) 19.907 5.953 ( 2.091 1.208 -1.637) 2.917 6.312 ( 8.631 4.983 -9.860) 14.019 6.671 ( 4.465 2.578 1.949) 5.512 7.661 ( 12.683 7.323 6.806) 16.150 8.058 ( -22.454 -12.964 3.827) 26.209 12.698 ( -10.009 -5.778 -0.960) 11.597 12.759 ( -20.117 -11.614 12.157) 26.218 13.571 ( -18.002 -10.394 -13.303) 24.680 14.855 ( 0.818 0.472 0.942) 1.334 16.144 ( 23.172 13.378 -12.598) 29.574 16.594 ( 0.955 0.551 13.061) 13.107 18.918 ( 0.770 0.444 0.025) 0.889 19.174 ( 3.761 2.171 -2.067) 4.810 39.180 ( -0.152 -0.088 -1.106) 1.120 64.281 ( -43.262 -24.977 20.422) 53.968 ======================= Grid point 546 (86/162) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 17.095 9.870 3.672) 20.079 2.277 ( 11.332 6.543 17.243) 21.646 3.322 ( 20.453 11.808 -12.501) 26.722 3.378 ( 10.414 6.013 -1.575) 12.128 4.710 ( 20.332 11.739 4.571) 23.919 5.191 ( 11.991 6.923 -7.397) 15.698 6.006 ( 2.583 1.492 -1.708) 3.437 6.496 ( 7.042 4.066 -10.238) 13.074 6.774 ( 4.441 2.564 2.073) 5.531 7.495 ( -15.820 -9.133 2.110) 18.388 7.993 ( 5.652 3.263 8.386) 10.626 12.282 ( -20.095 -11.602 4.220) 23.584 12.436 ( -12.754 -7.363 -0.879) 14.753 13.218 ( -13.897 -8.024 -7.584) 17.749 14.888 ( 2.058 1.188 0.796) 2.507 16.443 ( 3.644 2.104 -11.981) 12.699 16.759 ( 12.999 7.505 13.700) 20.322 18.936 ( 0.816 0.471 0.013) 0.943 19.251 ( 3.112 1.796 -0.684) 3.657 39.191 ( 0.987 0.570 -0.897) 1.450 63.391 ( -34.841 -20.115 12.398) 42.098 ======================= Grid point 547 (87/162) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 13.793 7.963 1.907) 16.040 2.545 ( 11.899 6.870 8.051) 15.925 3.613 ( 9.993 5.769 -0.925) 11.576 3.689 ( 11.533 6.658 -10.020) 16.666 5.112 ( 15.384 8.882 0.875) 17.785 5.514 ( 15.395 8.888 0.413) 17.781 6.068 ( 2.789 1.610 -1.550) 3.574 6.605 ( 2.119 1.223 -9.577) 9.885 6.867 ( 3.738 2.158 1.776) 4.667 7.257 ( -4.410 -2.546 -6.128) 7.968 8.036 ( -1.791 -1.034 16.458) 16.588 11.890 ( -14.066 -8.121 -3.589) 16.634 12.133 ( -13.421 -7.749 -0.388) 15.502 12.921 ( -12.192 -7.039 -0.853) 14.104 14.944 ( 2.726 1.574 0.350) 3.167 16.473 ( 0.343 0.198 -3.780) 3.800 17.032 ( 9.849 5.686 5.209) 12.509 18.954 ( 0.747 0.431 -0.012) 0.862 19.316 ( 2.621 1.513 0.354) 3.047 39.218 ( 1.322 0.763 -0.208) 1.541 62.700 ( -25.890 -14.948 6.000) 30.492 ======================= Grid point 548 (88/162) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 9.783 5.648 0.294) 11.300 2.806 ( 10.787 6.228 0.873) 12.486 3.819 ( 7.808 4.508 -0.258) 9.020 3.851 ( 3.063 1.768 -5.187) 6.278 5.417 ( 11.212 6.473 0.142) 12.948 5.849 ( 13.347 7.706 2.685) 15.644 6.129 ( 2.400 1.386 -1.273) 3.050 6.616 ( -0.119 -0.069 -7.841) 7.842 6.941 ( 2.721 1.571 1.214) 3.369 7.248 ( 1.505 0.869 -9.622) 9.777 7.950 ( -4.326 -2.498 18.572) 19.233 11.635 ( -8.741 -5.047 -6.967) 12.265 11.846 ( -11.347 -6.551 0.253) 13.105 12.673 ( -9.248 -5.339 3.501) 11.238 15.005 ( 2.500 1.443 -0.155) 2.891 16.476 ( -0.020 -0.012 -0.545) 0.546 17.205 ( 5.619 3.244 1.010) 6.566 18.969 ( 0.575 0.332 -0.047) 0.665 19.369 ( 1.968 1.136 0.882) 2.437 39.246 ( 1.068 0.616 0.490) 1.326 62.213 ( -16.984 -9.805 2.100) 19.723 ======================= Grid point 549 (89/162) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.748 ( 5.215 3.011 -0.881) 6.085 3.024 ( 8.050 4.648 -4.766) 10.446 3.857 ( -1.737 -1.003 -0.478) 2.062 3.958 ( 4.212 2.432 0.252) 4.871 5.611 ( 5.665 3.271 0.406) 6.554 6.094 ( 7.571 4.371 4.103) 9.657 6.172 ( 1.298 0.750 -0.986) 1.794 6.620 ( 0.441 0.254 -6.006) 6.028 6.991 ( 1.599 0.923 0.626) 1.949 7.233 ( -3.903 -2.253 -3.488) 5.699 7.917 ( 2.537 1.465 9.802) 10.231 11.471 ( -6.088 -3.515 -5.972) 9.224 11.638 ( -6.557 -3.786 0.769) 7.610 12.519 ( -3.967 -2.290 4.782) 6.622 15.051 ( 1.439 0.831 -0.503) 1.736 16.471 ( -0.515 -0.298 1.398) 1.520 17.300 ( 2.991 1.727 -1.797) 3.893 18.980 ( 0.322 0.186 -0.084) 0.381 19.404 ( 1.126 0.650 1.030) 1.658 39.265 ( 0.548 0.316 0.947) 1.139 61.925 ( -8.333 -4.811 0.145) 9.624 ======================= Grid point 550 (90/162) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.812 ( 0.332 0.192 -1.443) 1.493 3.150 ( 2.485 1.435 -8.749) 9.208 3.812 ( -1.299 -0.750 2.701) 3.089 4.004 ( -0.222 -0.128 0.527) 0.586 5.673 ( -0.140 -0.081 1.016) 1.029 6.159 ( -2.347 -1.355 5.584) 6.207 6.184 ( -0.280 -0.161 -0.748) 0.815 6.636 ( 0.963 0.556 -4.302) 4.443 7.014 ( 0.424 0.245 0.208) 0.532 7.090 ( -7.639 -4.410 1.738) 8.990 8.051 ( 8.106 4.680 1.743) 9.521 11.354 ( -3.962 -2.288 -3.266) 5.621 11.561 ( -0.026 -0.015 0.972) 0.972 12.499 ( 2.140 1.236 3.772) 4.510 15.067 ( -0.089 -0.051 -0.585) 0.594 16.449 ( -1.409 -0.813 2.519) 2.999 17.350 ( 1.619 0.935 -3.310) 3.801 18.984 ( 0.019 0.011 -0.108) 0.110 19.420 ( 0.207 0.119 0.963) 0.992 39.271 ( -0.026 -0.015 1.110) 1.110 61.832 ( 0.084 0.048 -0.468) 0.478 ======================= Grid point 552 (91/162) ======================= q-point: (-0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.763 ( -4.579 -2.644 -1.325) 5.451 3.118 ( -5.204 -3.005 -7.128) 9.323 3.820 ( 1.810 1.045 -0.153) 2.096 3.947 ( -4.678 -2.701 0.563) 5.431 5.606 ( -5.685 -3.282 1.556) 6.746 6.003 ( -10.695 -6.175 5.567) 13.546 6.160 ( -1.834 -1.059 -0.589) 2.198 6.650 ( -0.113 -0.065 -2.450) 2.453 6.923 ( -6.238 -3.602 1.094) 7.286 7.010 ( -0.767 -0.443 0.034) 0.886 8.234 ( 7.047 4.068 1.876) 8.350 11.311 ( 0.762 0.440 -1.686) 1.902 11.636 ( 6.423 3.709 0.825) 7.463 12.603 ( 6.535 3.773 2.087) 7.829 15.048 ( -1.529 -0.883 -0.405) 1.811 16.404 ( -2.595 -1.498 3.035) 4.265 17.377 ( 0.772 0.446 -3.750) 3.855 18.980 ( -0.295 -0.171 -0.106) 0.357 19.414 ( -0.691 -0.399 0.736) 1.085 39.264 ( -0.586 -0.338 0.978) 1.189 61.929 ( 8.469 4.889 0.040) 9.779 ======================= Grid point 553 (92/162) ======================= q-point: (-0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( -9.212 -5.319 -0.544) 10.651 2.937 ( -10.108 -5.836 -0.793) 11.698 3.798 ( -8.253 -4.765 0.352) 9.536 3.856 ( 0.269 0.155 -8.882) 8.888 5.418 ( -10.630 -6.138 1.845) 12.413 5.692 ( -16.361 -9.446 6.511) 19.983 6.104 ( -2.897 -1.673 -0.501) 3.383 6.621 ( -2.510 -1.449 -3.277) 4.374 6.848 ( 0.605 0.350 0.990) 1.212 6.979 ( -1.966 -1.135 0.056) 2.271 8.339 ( 1.632 0.942 5.001) 5.344 11.412 ( 8.427 4.865 -0.890) 9.771 11.839 ( 10.998 6.349 0.463) 12.707 12.778 ( 8.568 4.947 0.126) 9.895 15.002 ( -2.345 -1.354 -0.071) 2.709 16.329 ( -4.058 -2.343 3.479) 5.837 17.383 ( -0.380 -0.219 -3.927) 3.952 18.970 ( -0.573 -0.331 -0.079) 0.667 19.389 ( -1.533 -0.885 0.271) 1.791 39.245 ( -1.075 -0.621 0.537) 1.353 62.218 ( 17.036 9.836 1.929) 19.766 ======================= Grid point 554 (93/162) ======================= q-point: (-0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( -13.209 -7.626 0.725) 15.270 2.677 ( -12.462 -7.195 7.049) 16.024 3.583 ( -10.316 -5.956 -0.099) 11.912 3.781 ( -8.046 -4.645 -18.521) 20.720 5.149 ( -12.012 -6.935 1.958) 14.008 5.270 ( -20.423 -11.791 8.336) 25.012 6.033 ( -3.245 -1.874 -0.420) 3.771 6.537 ( -4.808 -2.776 -5.471) 7.795 6.920 ( -3.166 -1.828 0.134) 3.659 6.984 ( 11.597 6.695 2.460) 13.615 8.296 ( -5.521 -3.188 6.765) 9.296 11.703 ( 17.204 9.933 1.638) 19.933 12.115 ( 12.826 7.405 0.139) 14.811 12.980 ( 8.930 5.156 -2.513) 10.613 14.948 ( -2.267 -1.309 0.227) 2.628 16.215 ( -6.139 -3.544 4.365) 8.325 17.352 ( -2.540 -1.466 -4.793) 5.619 18.955 ( -0.770 -0.444 -0.036) 0.889 19.345 ( -2.351 -1.358 -0.565) 2.773 39.217 ( -1.304 -0.753 -0.164) 1.515 62.706 ( 25.848 14.923 5.825) 30.409 ======================= Grid point 555 (94/162) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( -16.280 -9.399 2.065) 18.911 2.384 ( -13.099 -7.563 15.616) 21.740 3.342 ( -10.618 -6.130 -0.634) 12.277 3.452 ( -20.901 -12.067 -19.888) 31.273 4.761 ( -23.660 -13.660 10.822) 29.386 4.938 ( -6.372 -3.679 -5.679) 9.295 5.962 ( -2.897 -1.673 -0.280) 3.357 6.409 ( -6.255 -3.611 -6.581) 9.771 6.836 ( -4.189 -2.418 0.120) 4.838 7.367 ( 21.569 12.453 5.193) 25.441 8.088 ( -12.639 -7.297 5.358) 15.547 12.189 ( 25.216 14.559 7.581) 30.088 12.403 ( 12.099 6.986 0.089) 13.971 13.180 ( 8.672 5.007 -6.620) 12.004 14.905 ( -1.445 -0.834 0.294) 1.694 16.039 ( -9.707 -5.604 5.401) 12.442 17.259 ( -5.717 -3.301 -6.594) 9.331 18.936 ( -0.849 -0.490 0.008) 0.980 19.281 ( -3.236 -1.869 -1.792) 4.145 39.190 ( -0.962 -0.555 -0.869) 1.410 63.395 ( 34.740 20.057 12.275) 41.950 ======================= Grid point 556 (95/162) ======================= q-point: (-0.19 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -18.417 -10.633 2.953) 21.470 2.083 ( -13.840 -7.991 21.846) 27.068 2.883 ( -26.993 -15.585 -10.067) 32.754 3.114 ( -9.159 -5.288 -0.999) 10.623 4.194 ( -25.748 -14.866 11.258) 31.791 4.862 ( -0.978 -0.565 -17.667) 17.703 5.905 ( -2.062 -1.191 -0.105) 2.383 6.259 ( -6.845 -3.952 -7.565) 10.941 6.734 ( -4.667 -2.694 -0.026) 5.389 7.706 ( -17.490 -10.098 3.699) 20.532 7.964 ( 27.159 15.681 8.031) 32.373 12.653 ( 9.693 5.596 0.363) 11.198 12.810 ( 27.071 15.629 16.809) 35.492 13.396 ( 12.017 6.938 -13.367) 19.267 14.884 ( -0.425 -0.245 0.075) 0.496 15.753 ( -15.971 -9.221 4.835) 19.065 17.095 ( -8.426 -4.865 -7.886) 12.524 18.917 ( -0.793 -0.458 0.040) 0.917 19.196 ( -4.299 -2.482 -3.071) 5.837 39.179 ( 0.169 0.097 -1.093) 1.110 64.283 ( 43.170 24.924 20.371) 53.851 ======================= Grid point 557 (96/162) ======================= q-point: (-0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -19.649 -11.344 3.184) 22.911 1.663 ( -25.807 -14.900 12.494) 32.313 2.383 ( -13.074 -7.548 15.257) 21.463 2.936 ( -6.276 -3.624 -1.096) 7.330 3.612 ( -24.889 -14.370 11.153) 30.827 4.866 ( 0.865 0.499 -27.656) 27.674 5.870 ( -1.048 -0.605 0.004) 1.210 6.104 ( -6.663 -3.847 -7.925) 11.045 6.630 ( -4.253 -2.455 -0.200) 4.915 7.217 ( -23.427 -13.526 0.131) 27.051 8.675 ( 33.614 19.407 12.743) 40.853 12.839 ( 6.646 3.837 0.748) 7.711 13.204 ( 5.814 3.357 8.866) 11.121 13.888 ( 30.987 17.890 -5.035) 36.133 14.882 ( 0.158 0.091 -0.258) 0.316 15.299 ( -23.587 -13.618 1.138) 27.260 16.903 ( -7.675 -4.431 -5.618) 10.493 18.901 ( -0.608 -0.351 0.056) 0.704 19.085 ( -5.452 -3.148 -3.488) 7.197 39.202 ( 1.802 1.041 -0.553) 2.154 65.338 ( 48.620 28.071 24.388) 61.209 ======================= Grid point 558 (97/162) ======================= q-point: (-0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -18.517 -10.691 3.562) 21.677 0.950 ( -33.624 -19.413 5.008) 39.148 2.291 ( 2.776 1.603 36.740) 36.880 2.833 ( -2.786 -1.609 -1.130) 3.410 3.094 ( -19.777 -11.418 8.230) 24.274 4.888 ( 0.814 0.470 -33.361) 33.374 5.857 ( -0.129 -0.075 -0.060) 0.161 5.957 ( -6.150 -3.551 -5.235) 8.822 6.548 ( -2.845 -1.643 -0.215) 3.293 6.717 ( -18.049 -10.421 0.425) 20.845 9.431 ( 30.284 17.484 10.674) 36.561 12.956 ( 3.620 2.090 0.920) 4.280 13.165 ( -7.869 -4.543 -0.311) 9.092 14.573 ( 23.889 13.792 1.796) 27.643 14.765 ( -19.243 -11.110 -1.726) 22.286 14.885 ( 0.032 0.018 -0.426) 0.427 16.785 ( -2.097 -1.211 -0.629) 2.502 18.890 ( -0.322 -0.186 0.057) 0.376 18.957 ( -5.239 -3.025 -1.866) 6.331 39.254 ( 2.396 1.383 0.019) 2.767 66.390 ( 39.735 22.941 13.514) 47.831 ======================= Grid point 560 (98/162) ======================= q-point: ( 0.06 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 8.202 24.016 5.022) 25.870 1.511 ( 18.261 26.890 8.948) 33.713 2.291 ( 1.557 7.095 22.088) 23.252 2.927 ( 4.912 5.530 -1.641) 7.576 3.458 ( 13.832 23.786 11.120) 29.678 4.885 ( 1.019 -0.584 -29.707) 29.730 5.884 ( 2.170 0.391 -0.558) 2.275 6.065 ( 4.291 7.005 -7.938) 11.423 6.584 ( 0.412 4.914 0.528) 4.960 7.082 ( 13.909 22.400 -0.226) 26.368 8.891 ( -18.614 -33.787 12.563) 40.569 12.897 ( -1.658 -6.451 0.310) 6.668 13.186 ( -4.789 -1.087 5.263) 7.198 14.155 ( -11.331 -31.823 -3.205) 33.932 14.830 ( -1.251 -0.039 -0.203) 1.268 15.259 ( 21.877 25.175 -2.952) 33.482 16.757 ( -7.108 5.954 -0.071) 9.273 18.899 ( 0.373 0.575 0.046) 0.687 19.047 ( 2.890 5.502 -3.104) 6.947 39.214 ( -1.249 -2.172 -0.349) 2.530 65.635 ( -28.001 -48.488 23.262) 60.632 ======================= Grid point 561 (99/162) ======================= q-point: ( 0.12 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 12.468 22.571 5.245) 26.313 1.942 ( 10.139 11.476 24.241) 28.673 2.587 ( 16.744 19.579 -4.557) 26.162 3.094 ( 6.515 8.516 -2.012) 10.909 3.977 ( 19.626 21.278 10.564) 30.814 4.927 ( 4.035 1.193 -22.279) 22.673 5.929 ( 2.212 1.146 -1.176) 2.754 6.230 ( 7.009 6.272 -9.162) 13.130 6.660 ( 2.052 5.828 1.395) 6.334 7.530 ( 14.056 15.870 2.939) 21.402 8.247 ( -20.213 -25.722 8.192) 33.724 12.756 ( -6.184 -9.397 0.056) 11.249 12.947 ( -14.886 -12.110 12.791) 23.062 13.672 ( -11.673 -22.179 -12.561) 28.035 14.822 ( 1.201 -1.257 0.403) 1.785 15.900 ( 24.445 19.666 -4.516) 31.697 16.693 ( -7.561 7.496 3.428) 11.186 18.914 ( 0.550 0.826 0.034) 0.993 19.144 ( 2.909 3.765 -2.712) 5.477 39.183 ( -0.545 -0.674 -0.991) 1.317 64.641 ( -34.629 -39.916 22.823) 57.562 ======================= Grid point 562 (100/162) ======================= q-point: ( 0.19 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 12.056 20.885 4.382) 24.510 2.190 ( 8.505 9.915 20.828) 24.585 3.103 ( 19.862 16.303 -12.703) 28.665 3.312 ( 7.655 10.900 -1.913) 13.456 4.508 ( 19.301 17.310 7.242) 26.918 5.063 ( 9.273 4.220 -11.926) 15.686 5.983 ( 2.317 1.921 -1.500) 3.362 6.414 ( 7.476 5.159 -9.638) 13.244 6.761 ( 2.522 6.207 1.861) 6.953 7.629 ( -13.062 -14.420 6.865) 20.632 7.932 ( 5.447 4.406 3.456) 7.811 12.435 ( -15.522 -18.770 5.656) 25.004 12.581 ( -12.658 -8.347 1.784) 15.267 13.321 ( -10.183 -13.525 -10.103) 19.715 14.849 ( 2.770 -0.132 0.648) 2.848 16.410 ( 13.909 12.529 -11.500) 21.970 16.672 ( -0.467 6.140 12.543) 13.973 18.933 ( 0.571 1.070 0.023) 1.213 19.222 ( 2.650 2.531 -1.366) 3.911 39.182 ( 0.544 0.377 -1.079) 1.266 63.720 ( -31.886 -30.516 15.542) 46.792 ======================= Grid point 563 (101/162) ======================= q-point: ( 0.25 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 9.740 19.603 2.796) 22.067 2.443 ( 9.364 10.058 11.979) 18.230 3.509 ( 12.375 7.557 -7.635) 16.387 3.580 ( 10.037 13.472 -5.808) 17.776 4.950 ( 15.300 12.319 2.366) 19.785 5.330 ( 14.909 7.008 -1.881) 16.581 6.045 ( 2.423 2.504 -1.500) 3.793 6.564 ( 4.703 2.609 -9.587) 10.993 6.861 ( 1.965 5.955 1.784) 6.519 7.298 ( -7.292 -9.961 -2.473) 12.590 8.044 ( 1.013 1.665 12.784) 12.932 12.005 ( -13.044 -15.652 -0.807) 20.391 12.284 ( -13.061 -8.279 -0.266) 15.466 13.029 ( -10.397 -10.602 -3.398) 15.233 14.910 ( 3.343 1.749 0.479) 3.803 16.538 ( -4.046 6.602 -7.323) 10.658 16.880 ( 13.115 4.309 8.843) 16.395 18.953 ( 0.445 1.268 0.005) 1.344 19.286 ( 2.553 1.674 -0.124) 3.055 39.204 ( 1.178 0.695 -0.555) 1.476 62.965 ( -25.955 -22.207 8.405) 35.177 ======================= Grid point 564 (102/162) ======================= q-point: ( 0.31 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 5.409 18.576 1.332) 19.393 2.699 ( 9.862 8.482 4.151) 13.655 3.732 ( 7.788 3.961 -3.618) 9.457 3.837 ( 5.276 10.435 -4.825) 12.649 5.284 ( 12.239 8.220 0.304) 14.747 5.667 ( 15.566 6.348 2.234) 16.958 6.111 ( 2.191 2.752 -1.248) 3.733 6.612 ( 0.435 -0.358 -8.172) 8.191 6.938 ( 0.980 4.573 1.209) 4.831 7.214 ( 2.627 -1.328 -8.424) 8.923 8.000 ( -4.561 -2.591 17.861) 18.615 11.700 ( -7.744 -10.484 -5.858) 14.290 11.983 ( -12.510 -7.539 -0.036) 14.606 12.761 ( -9.310 -9.044 1.845) 13.110 14.990 ( 2.667 3.536 0.071) 4.430 16.519 ( -3.477 3.639 -2.178) 5.484 17.100 ( 9.224 1.373 3.002) 9.797 18.972 ( 0.196 1.390 -0.022) 1.404 19.341 ( 2.332 0.910 0.637) 2.583 39.231 ( 1.255 0.469 0.146) 1.348 62.400 ( -18.821 -14.920 3.597) 24.286 ======================= Grid point 565 (103/162) ======================= q-point: ( 0.38 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( 0.728 15.098 0.691) 15.131 2.940 ( 8.534 7.735 -2.396) 11.764 3.836 ( 2.578 -1.217 -1.836) 3.391 3.986 ( 0.831 10.476 -1.094) 10.565 5.525 ( 8.418 4.284 0.240) 9.448 5.953 ( 11.950 2.653 3.148) 12.639 6.172 ( 1.589 2.966 -0.664) 3.430 6.611 ( 0.436 -0.509 -6.471) 6.506 6.983 ( 0.352 2.107 0.412) 2.176 7.273 ( 0.973 2.434 -7.526) 7.970 7.896 ( -1.961 -3.171 15.147) 15.599 11.516 ( -4.736 -6.444 -6.566) 10.347 11.730 ( -9.204 -5.301 0.409) 10.629 12.551 ( -5.385 -7.123 4.524) 10.010 15.062 ( 0.894 4.586 -0.330) 4.684 16.496 ( -2.216 1.590 0.324) 2.746 17.230 ( 5.850 -0.582 -0.457) 5.897 18.986 ( -0.136 1.408 -0.054) 1.416 19.382 ( 1.836 0.162 0.949) 2.074 39.253 ( 0.978 0.012 0.690) 1.197 62.029 ( -11.242 -8.574 0.948) 14.170 ======================= Grid point 566 (104/162) ======================= q-point: ( 0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.900 ( -3.292 11.404 -0.123) 11.870 3.119 ( 4.273 5.159 -6.967) 9.665 3.824 ( -1.038 -1.726 1.638) 2.596 4.070 ( -2.328 8.608 -0.262) 8.922 5.648 ( 3.204 0.527 0.711) 3.324 6.097 ( 4.655 -2.755 3.246) 6.309 6.220 ( 0.013 2.583 1.088) 2.803 6.618 ( 1.075 -0.515 -4.897) 5.039 6.987 ( -0.503 -1.478 0.183) 1.571 7.241 ( -7.602 3.526 0.171) 8.382 7.932 ( 7.923 -0.202 4.187) 8.964 11.393 ( -3.977 -3.953 -4.227) 7.022 11.583 ( -3.464 -1.838 0.689) 3.981 12.455 ( 1.044 -4.262 4.483) 6.274 15.104 ( -1.389 4.505 -0.537) 4.745 16.473 ( -1.747 0.416 1.842) 2.573 17.299 ( 3.877 -1.719 -2.610) 4.980 18.994 ( -0.502 1.309 -0.081) 1.404 19.406 ( 1.119 -0.514 0.981) 1.575 39.264 ( 0.548 -0.417 0.970) 1.190 61.846 ( -3.463 -3.132 -0.190) 4.673 ======================= Grid point 567 (105/162) ======================= q-point: (-0.50 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.903 ( -7.854 8.486 -0.467) 11.572 3.163 ( -2.350 -0.189 -8.055) 8.393 3.803 ( 0.156 -0.189 2.281) 2.294 4.072 ( -6.417 7.009 -0.435) 9.513 5.645 ( -2.274 -2.643 1.300) 3.720 6.061 ( -3.689 -6.908 4.476) 9.020 6.202 ( -3.059 0.617 0.691) 3.196 6.637 ( 1.338 -0.512 -2.748) 3.099 6.929 ( -2.700 -4.657 0.436) 5.401 7.139 ( -8.091 5.105 0.855) 9.605 8.109 ( 10.539 1.174 0.810) 10.635 11.310 ( -1.643 -1.936 -2.044) 3.259 11.583 ( 3.254 2.067 0.716) 3.921 12.500 ( 6.891 -1.229 3.087) 7.650 15.101 ( -3.381 3.298 -0.466) 4.746 16.442 ( -2.320 0.321 2.574) 3.480 17.335 ( 2.860 -2.544 -3.481) 5.174 18.995 ( -0.850 1.100 -0.091) 1.393 19.410 ( 0.289 -1.053 0.851) 1.384 39.263 ( 0.041 -0.704 0.986) 1.212 61.848 ( 4.598 1.501 -0.241) 4.843 ======================= Grid point 568 (106/162) ======================= q-point: (-0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( -12.635 5.815 -0.170) 13.910 3.044 ( -8.301 -4.254 -3.709) 10.038 3.803 ( -0.366 -2.229 -1.553) 2.741 4.001 ( -9.163 6.988 -2.668) 11.829 5.521 ( -7.689 -5.133 1.677) 9.396 5.841 ( -11.777 -9.630 5.544) 16.192 6.150 ( -3.369 -0.075 -0.170) 3.374 6.637 ( -0.594 -1.240 -1.329) 1.912 6.838 ( -2.030 -2.866 -0.578) 3.559 7.071 ( -5.844 4.299 -0.145) 7.256 8.269 ( 6.829 -0.453 3.460) 7.669 11.325 ( 4.657 0.957 -1.420) 4.962 11.727 ( 8.959 5.281 0.489) 10.411 12.647 ( 10.076 0.801 1.432) 10.209 15.057 ( -4.370 1.390 -0.177) 4.589 16.398 ( -3.931 1.277 2.899) 5.049 17.347 ( 2.100 -3.575 -3.571) 5.472 18.987 ( -1.131 0.812 -0.079) 1.395 19.395 ( -0.582 -1.435 0.548) 1.643 39.252 ( -0.528 -0.841 0.729) 1.232 62.033 ( 13.160 5.455 0.816) 14.269 ======================= Grid point 569 (107/162) ======================= q-point: (-0.38 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( -17.002 3.215 0.693) 17.318 2.819 ( -11.733 -5.953 3.031) 13.502 3.701 ( -7.669 -4.103 -2.362) 9.012 3.906 ( -9.170 3.135 -11.469) 15.015 5.294 ( -11.792 -5.895 2.045) 13.342 5.488 ( -17.530 -10.646 7.330) 21.780 6.085 ( -3.957 -0.383 -0.360) 3.992 6.590 ( -3.449 -1.539 -4.185) 5.637 6.851 ( 5.347 1.005 1.048) 5.540 7.017 ( -4.615 3.532 -0.224) 5.815 8.312 ( 0.084 -3.405 6.564) 7.395 11.505 ( 13.578 4.491 -0.493) 14.310 11.974 ( 12.280 7.071 0.190) 14.172 12.842 ( 11.031 1.655 -0.669) 11.174 14.987 ( -4.020 -0.566 0.146) 4.062 16.329 ( -6.625 2.845 3.477) 8.004 17.331 ( 0.817 -5.200 -3.848) 6.520 18.973 ( -1.302 0.501 -0.047) 1.396 19.362 ( -1.478 -1.686 -0.034) 2.242 39.230 ( -1.035 -0.833 0.189) 1.342 62.406 ( 22.367 8.774 3.435) 24.271 ======================= Grid point 570 (108/162) ======================= q-point: (-0.31 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( -20.431 0.821 1.903) 20.536 2.541 ( -13.406 -6.381 10.923) 18.432 3.491 ( -11.783 -3.967 -2.913) 12.770 3.687 ( -16.694 -4.809 -17.721) 24.816 5.035 ( -18.674 -7.289 8.532) 21.786 5.056 ( -14.003 -5.989 0.143) 15.231 6.012 ( -3.980 -0.287 -0.412) 4.011 6.491 ( -6.060 -1.643 -6.237) 8.850 6.900 ( -3.928 0.147 0.781) 4.007 7.134 ( 15.496 7.362 2.322) 17.312 8.202 ( -7.603 -5.747 6.953) 11.797 11.876 ( 22.812 7.333 3.006) 24.149 12.265 ( 12.952 7.466 0.225) 14.952 13.047 ( 10.823 1.888 -3.818) 11.631 14.917 ( -2.533 -2.051 0.292) 3.272 16.220 ( -10.706 4.359 4.565) 12.428 17.264 ( -1.519 -7.543 -5.016) 9.185 18.954 ( -1.339 0.224 -0.007) 1.357 19.312 ( -2.437 -1.838 -0.986) 3.208 39.203 ( -1.177 -0.644 -0.523) 1.439 62.970 ( 32.171 11.261 8.272) 35.074 ======================= Grid point 571 (109/162) ======================= q-point: (-0.25 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -22.807 -1.309 3.045) 23.046 2.248 ( -13.636 -5.832 19.008) 24.109 3.178 ( -21.586 -11.198 -13.218) 27.678 3.305 ( -17.105 -1.438 -4.253) 17.685 4.527 ( -26.375 -9.315 10.651) 29.931 4.912 ( -4.892 0.873 -10.760) 11.852 5.948 ( -3.374 0.176 -0.381) 3.400 6.357 ( -7.617 -1.458 -7.346) 10.682 6.807 ( -5.915 -0.822 0.485) 5.992 7.582 ( 25.756 8.326 6.773) 27.903 7.948 ( -14.513 -5.791 3.909) 16.107 12.397 ( 27.447 6.166 7.494) 29.112 12.560 ( 14.121 8.333 3.187) 16.703 13.253 ( 11.083 2.844 -9.112) 14.627 14.865 ( -0.591 -2.920 0.169) 2.984 16.035 ( -17.043 5.254 5.074) 18.542 17.126 ( -4.364 -10.182 -6.467) 12.828 18.933 ( -1.236 0.035 0.026) 1.236 19.243 ( -3.555 -1.862 -2.197) 4.575 39.182 ( -0.586 -0.258 -1.063) 1.241 63.722 ( 42.308 12.246 15.471) 46.683 ======================= Grid point 572 (110/162) ======================= q-point: (-0.19 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -24.309 -3.589 3.844) 24.871 1.949 ( -16.995 -4.410 21.607) 27.841 2.629 ( -25.464 -8.630 -3.359) 27.096 3.075 ( -11.129 0.408 -1.484) 11.235 3.976 ( -28.539 -6.284 11.286) 31.326 4.878 ( -1.328 1.882 -21.916) 22.037 5.904 ( -2.422 0.913 -0.374) 2.615 6.209 ( -8.217 -0.864 -8.221) 11.656 6.693 ( -5.723 -1.791 0.400) 6.010 7.537 ( -22.442 -5.219 2.021) 23.129 8.214 ( 33.791 8.000 9.772) 36.073 12.733 ( 10.528 2.755 0.530) 10.896 13.000 ( 21.446 2.670 16.062) 26.926 13.554 ( 21.760 8.918 -13.193) 26.964 14.838 ( 0.855 -3.130 -0.080) 3.246 15.721 ( -26.306 5.402 2.388) 26.961 16.929 ( -5.321 -11.541 -5.378) 13.799 18.913 ( -1.006 -0.033 0.044) 1.008 19.153 ( -4.927 -1.542 -3.180) 6.064 39.183 ( 0.862 0.151 -0.986) 1.319 64.641 ( 51.848 9.969 22.807) 57.513 ======================= Grid point 577 (111/162) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 11.371 23.103 4.352) 26.115 2.176 ( 6.048 12.800 20.875) 25.223 3.027 ( 10.576 22.983 -13.195) 28.534 3.303 ( 7.726 12.801 -2.228) 15.117 4.425 ( 13.174 23.607 9.565) 28.676 4.963 ( 6.322 2.795 -13.323) 15.009 5.962 ( 2.480 2.258 -0.897) 3.472 6.358 ( 5.539 6.504 -8.499) 12.051 6.788 ( 2.351 6.750 1.281) 7.261 7.664 ( -9.814 -17.778 8.021) 21.834 7.899 ( 4.317 6.313 2.360) 8.004 12.462 ( -11.552 -21.893 5.386) 25.333 12.656 ( -7.974 -14.358 5.121) 17.203 13.307 ( -5.331 -14.376 -10.511) 18.589 14.823 ( 0.220 1.439 0.193) 1.468 16.212 ( 19.890 11.732 1.984) 23.178 16.879 ( -9.963 10.236 -2.366) 14.479 18.934 ( 0.698 1.195 0.033) 1.384 19.217 ( 1.332 3.498 -1.984) 4.236 39.179 ( 0.208 0.333 -1.121) 1.188 63.847 ( -22.769 -39.312 16.695) 48.401 ======================= Grid point 578 (112/162) ======================= q-point: ( 0.19 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 9.523 21.466 4.862) 23.981 2.429 ( 7.631 14.956 13.054) 21.268 3.386 ( 10.735 11.582 -12.159) 19.931 3.587 ( 8.105 16.946 -4.418) 19.297 4.854 ( 12.466 17.416 5.080) 22.012 5.159 ( 11.917 5.622 -3.652) 13.673 6.031 ( 2.517 2.945 -1.112) 4.031 6.509 ( 5.267 4.233 -8.663) 10.986 6.897 ( 2.134 7.134 1.709) 7.640 7.302 ( -8.030 -15.988 0.377) 17.895 8.048 ( 2.058 5.443 9.345) 11.008 12.032 ( -11.435 -20.942 1.274) 23.895 12.392 ( -9.783 -10.855 0.374) 14.618 13.067 ( -7.604 -12.155 -4.638) 15.069 14.873 ( 3.046 2.850 0.358) 4.187 16.596 ( 13.266 5.816 -3.858) 14.990 16.813 ( -6.550 7.780 4.795) 11.244 18.959 ( 0.641 1.589 0.024) 1.714 19.269 ( 1.560 2.199 -0.678) 2.780 39.194 ( 0.754 0.759 -0.756) 1.310 63.125 ( -21.794 -29.066 9.903) 37.654 ======================= Grid point 579 (113/162) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( 8.843 13.109 4.737) 16.507 2.726 ( 4.640 22.996 5.087) 24.005 3.623 ( 8.527 3.718 -7.432) 11.907 3.882 ( 5.868 16.882 -4.827) 18.513 5.183 ( 10.081 11.043 0.990) 14.985 5.460 ( 15.249 5.975 2.356) 16.546 6.104 ( 2.322 3.292 -0.920) 4.132 6.593 ( 1.635 0.366 -7.486) 7.672 6.990 ( 0.171 6.719 1.140) 6.817 7.134 ( 2.034 -6.008 -5.611) 8.469 8.056 ( -3.763 -0.376 14.465) 14.951 11.698 ( -6.799 -14.681 -4.007) 16.668 12.107 ( -11.316 -9.641 -0.260) 14.868 12.812 ( -8.515 -11.360 0.346) 14.201 14.974 ( 3.958 4.898 0.239) 6.302 16.666 ( -7.070 5.605 -5.564) 10.600 16.930 ( 10.910 1.000 6.344) 12.660 18.986 ( 0.334 1.989 0.011) 2.016 19.314 ( 1.806 1.023 0.255) 2.091 39.216 ( 0.993 0.513 -0.162) 1.129 62.544 ( -17.734 -20.042 4.861) 27.200 ======================= Grid point 580 (114/162) ======================= q-point: ( 0.31 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( 6.851 8.834 1.523) 11.283 3.009 ( 0.391 24.663 1.484) 24.711 3.755 ( 5.482 -0.873 -3.264) 6.440 4.103 ( 1.228 15.622 -2.947) 15.945 5.426 ( 8.451 6.005 0.263) 10.371 5.756 ( 13.735 2.614 3.078) 14.316 6.172 ( 1.938 3.216 -0.270) 3.765 6.597 ( 0.233 -1.123 -5.687) 5.801 7.025 ( -1.629 3.889 -0.951) 4.323 7.220 ( 7.622 2.056 -7.422) 10.835 7.938 ( -6.629 -3.695 15.732) 17.467 11.505 ( -2.858 -8.590 -5.940) 10.828 11.835 ( -10.079 -7.482 -0.137) 12.553 12.567 ( -6.907 -10.683 3.690) 13.246 15.092 ( 2.651 6.783 -0.055) 7.282 16.591 ( -6.159 3.344 -1.482) 7.163 17.092 ( 8.515 -1.974 1.414) 8.855 19.008 ( -0.157 2.289 -0.006) 2.294 19.350 ( 1.852 -0.080 0.735) 1.994 39.235 ( 0.955 -0.063 0.349) 1.019 62.129 ( -12.216 -12.385 1.877) 17.497 ======================= Grid point 581 (115/162) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( 2.877 7.888 -0.528) 8.413 3.204 ( -3.576 19.379 -1.788) 19.787 3.802 ( 1.875 -1.473 0.793) 2.513 4.235 ( -2.988 14.386 -2.024) 14.832 5.582 ( 5.309 1.577 0.521) 5.563 5.956 ( 8.860 -2.130 2.978) 9.587 6.232 ( 1.376 2.721 1.023) 3.216 6.592 ( 0.748 -1.583 -4.358) 4.696 7.015 ( -2.725 1.505 -1.115) 3.307 7.358 ( 1.492 5.846 -3.820) 7.141 7.819 ( 0.375 -4.721 9.118) 10.275 11.406 ( -2.200 -4.111 -4.518) 6.493 11.636 ( -5.965 -4.202 0.056) 7.297 12.390 ( -1.554 -9.239 4.810) 10.531 15.184 ( -0.413 7.562 -0.321) 7.580 16.529 ( -3.981 1.743 0.584) 4.385 17.187 ( 6.065 -3.674 -1.442) 7.237 19.024 ( -0.731 2.389 -0.021) 2.499 19.374 ( 1.614 -1.005 0.885) 2.097 39.247 ( 0.778 -0.614 0.649) 1.185 61.882 ( -5.960 -6.168 0.430) 8.588 ======================= Grid point 582 (116/162) ======================= q-point: ( 0.44 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.119 ( -2.505 7.975 -1.263) 8.454 3.256 ( -7.307 9.963 -3.626) 12.876 3.809 ( -0.449 1.002 2.868) 3.071 4.287 ( -6.728 13.037 -2.192) 14.834 5.634 ( 0.857 -1.852 1.018) 2.281 6.008 ( 2.026 -6.300 3.349) 7.417 6.251 ( -1.570 0.800 1.977) 2.648 6.597 ( 1.926 -1.682 -2.557) 3.616 6.963 ( -4.141 -0.131 -0.874) 4.235 7.337 ( -8.518 4.908 1.669) 9.971 7.908 ( 11.971 -2.016 0.128) 12.140 11.332 ( -3.062 -1.920 -2.031) 4.146 11.563 ( 0.192 -0.328 0.118) 0.398 12.350 ( 5.940 -6.290 4.020) 9.540 15.218 ( -3.979 6.560 -0.373) 7.682 16.491 ( -2.478 1.700 1.641) 3.424 17.234 ( 4.558 -4.834 -2.866) 7.236 19.030 ( -1.274 2.227 -0.030) 2.566 19.385 ( 1.119 -1.624 0.852) 2.148 39.250 ( 0.513 -0.930 0.750) 1.300 61.802 ( 0.875 -1.383 -0.010) 1.637 ======================= Grid point 584 (117/162) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.097 ( -8.845 6.751 -1.482) 11.225 3.165 ( -10.924 4.159 -1.451) 11.779 3.803 ( -1.306 0.190 0.936) 1.618 4.263 ( -10.258 11.509 -3.395) 15.786 5.576 ( -4.103 -4.031 1.468) 5.936 5.897 ( -5.745 -9.452 4.354) 11.887 6.210 ( -3.239 0.396 1.146) 3.459 6.613 ( 1.511 -1.902 0.245) 2.441 6.882 ( -4.774 0.317 -2.389) 5.347 7.232 ( -7.854 3.632 -0.056) 8.653 8.102 ( 11.237 -1.716 1.674) 11.490 11.285 ( -0.043 -0.428 -1.315) 1.384 11.636 ( 6.536 3.079 0.081) 7.225 12.454 ( 10.996 -3.164 2.804) 11.781 15.179 ( -6.504 4.009 -0.157) 7.642 16.476 ( -2.408 3.426 1.936) 4.613 17.250 ( 3.577 -6.042 -3.067) 7.661 19.025 ( -1.682 1.815 -0.030) 2.475 19.380 ( 0.414 -1.888 0.695) 2.054 39.246 ( 0.108 -0.981 0.671) 1.193 61.885 ( 8.439 2.076 0.359) 8.699 ======================= Grid point 585 (118/162) ======================= q-point: (-0.44 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.944 ( -13.121 0.763 -0.533) 13.154 2.983 ( -15.948 5.721 2.651) 17.149 3.753 ( -3.360 -2.926 -2.928) 5.332 4.160 ( -13.169 7.864 -6.542) 16.675 5.422 ( -8.837 -4.243 1.920) 9.989 5.645 ( -12.285 -9.649 5.712) 16.633 6.154 ( -3.900 0.361 0.304) 3.928 6.607 ( -0.165 -1.563 -0.417) 1.627 6.834 ( -1.603 2.447 -3.036) 4.216 7.144 ( -6.195 2.672 -0.808) 6.795 8.225 ( 5.830 -3.731 5.910) 9.101 11.351 ( 7.550 1.737 -1.788) 7.951 11.833 ( 11.291 5.076 -0.114) 12.381 12.640 ( 12.775 -1.296 1.403) 12.917 15.085 ( -7.097 1.113 0.147) 7.186 16.470 ( -4.100 6.181 2.084) 7.705 17.235 ( 2.556 -7.743 -2.763) 8.610 19.009 ( -1.890 1.252 -0.017) 2.267 19.361 ( -0.463 -1.857 0.372) 1.949 39.234 ( -0.439 -0.834 0.380) 1.017 62.132 ( 16.908 4.305 1.768) 17.537 ======================= Grid point 586 (119/162) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( -18.762 1.137 2.806) 19.005 2.733 ( -17.002 1.228 6.149) 18.121 3.624 ( -7.841 -3.985 -6.228) 10.777 3.953 ( -16.795 1.160 -10.854) 20.031 5.216 ( -11.061 -1.518 1.136) 11.223 5.301 ( -17.934 -7.450 7.682) 20.884 6.086 ( -4.362 0.377 -0.276) 4.387 6.568 ( -3.520 -0.522 -5.117) 6.233 6.903 ( 5.186 4.119 0.675) 6.657 7.076 ( -3.072 1.822 -1.038) 3.720 8.222 ( -0.944 -5.161 8.478) 9.970 11.586 ( 16.837 3.732 -0.885) 17.269 12.101 ( 13.624 5.273 -0.151) 14.609 12.851 ( 12.806 -0.463 -0.815) 12.841 14.972 ( -5.883 -0.913 0.312) 5.962 16.448 ( -7.500 8.898 2.759) 11.959 17.179 ( 0.892 -10.061 -2.900) 10.508 18.986 ( -1.887 0.679 0.003) 2.006 19.328 ( -1.468 -1.631 -0.202) 2.203 39.215 ( -0.940 -0.565 -0.136) 1.105 62.547 ( 26.240 5.191 4.763) 27.169 ======================= Grid point 587 (120/162) ======================= q-point: (-0.31 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( -23.808 1.003 3.823) 24.134 2.447 ( -15.385 -2.271 13.193) 20.394 3.403 ( -13.991 -4.305 -10.637) 18.095 3.619 ( -20.379 -1.976 -8.713) 22.251 4.884 ( -22.946 -5.130 7.987) 24.832 5.051 ( -9.235 3.076 -3.286) 10.274 6.017 ( -4.102 0.602 -0.646) 4.196 6.479 ( -6.683 0.467 -7.396) 9.979 6.911 ( -6.090 0.319 1.453) 6.269 7.251 ( 18.731 4.253 1.664) 19.280 8.097 ( -7.999 -4.197 7.586) 11.796 11.987 ( 25.000 3.922 2.683) 25.447 12.384 ( 14.002 3.811 0.572) 14.523 13.066 ( 12.587 0.381 -4.593) 13.404 14.877 ( -3.655 -1.504 0.269) 3.962 16.377 ( -12.617 10.812 3.615) 17.005 17.061 ( -1.683 -12.603 -3.562) 13.204 18.959 ( -1.702 0.231 0.022) 1.718 19.279 ( -2.560 -1.248 -1.040) 3.032 39.194 ( -1.029 -0.236 -0.745) 1.292 63.126 ( 36.053 4.178 9.853) 37.608 ======================= Grid point 595 (121/162) ======================= q-point: ( 0.19 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( 5.820 13.842 6.163) 16.231 2.808 ( 13.053 21.040 5.780) 25.426 3.565 ( 3.331 7.055 -9.047) 11.946 3.942 ( 7.874 17.991 -7.390) 20.983 5.174 ( 5.578 14.198 1.891) 15.371 5.291 ( 11.656 8.119 4.019) 14.762 6.095 ( 2.569 3.466 -0.478) 4.340 6.571 ( 2.020 1.896 -6.365) 6.942 6.996 ( 3.856 -1.841 0.793) 4.346 7.081 ( -1.372 -1.167 -2.811) 3.338 8.127 ( -3.526 2.368 11.047) 11.836 11.653 ( -6.234 -16.714 -2.151) 17.968 12.158 ( -7.097 -12.611 -0.369) 14.476 12.836 ( -7.778 -11.573 -0.475) 13.952 14.961 ( 3.519 5.951 0.327) 6.921 16.651 ( 12.180 0.392 -0.279) 12.190 16.956 ( -9.388 6.283 0.628) 11.314 18.994 ( 1.061 1.844 0.033) 2.128 19.306 ( 0.439 1.564 -0.097) 1.628 39.210 ( 0.466 0.761 -0.275) 0.934 62.599 ( -13.911 -23.917 5.325) 28.176 ======================= Grid point 596 (122/162) ======================= q-point: ( 0.25 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( 5.812 10.917 2.329) 12.586 3.217 ( 7.329 24.846 5.389) 26.459 3.657 ( 3.630 0.095 -5.722) 6.777 4.225 ( 4.416 17.410 -5.463) 18.774 5.376 ( 5.371 8.339 0.661) 9.941 5.560 ( 12.025 4.128 4.028) 13.337 6.169 ( 2.155 3.219 0.294) 3.885 6.584 ( -0.132 -1.129 -3.898) 4.061 7.066 ( 6.344 -0.519 -8.067) 10.276 7.115 ( 1.075 5.157 0.886) 5.342 8.032 ( -7.302 -2.169 12.671) 14.784 11.454 ( -1.934 -9.473 -4.483) 10.657 11.909 ( -8.362 -10.247 -0.679) 13.243 12.581 ( -8.068 -12.099 2.767) 14.803 15.101 ( 4.475 7.813 0.221) 9.007 16.735 ( -3.862 1.041 -4.293) 5.868 16.939 ( 4.539 0.510 4.047) 6.103 19.030 ( 0.630 2.435 0.046) 2.515 19.325 ( 0.810 0.168 0.468) 0.950 39.222 ( 0.504 0.131 0.119) 0.534 62.191 ( -10.986 -15.563 2.477) 19.210 ======================= Grid point 597 (123/162) ======================= q-point: ( 0.31 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.042 ( 4.543 8.627 -0.434) 9.760 3.495 ( -4.053 21.700 1.750) 22.144 3.726 ( 6.351 0.153 1.194) 6.464 4.426 ( -0.586 16.733 -4.509) 17.340 5.518 ( 4.405 3.389 0.560) 5.586 5.767 ( 10.405 -1.569 2.792) 10.887 6.232 ( 1.727 2.781 1.570) 3.631 6.565 ( 0.010 -2.269 -2.616) 3.463 7.100 ( -3.342 4.246 -3.345) 6.355 7.278 ( 11.217 3.186 -4.912) 12.653 7.856 ( -8.509 -4.648 10.651) 14.403 11.386 ( 0.391 -3.026 -3.952) 4.993 11.692 ( -6.623 -6.918 -0.654) 9.600 12.339 ( -5.362 -12.399 4.577) 14.263 15.249 ( 2.594 8.808 0.019) 9.182 16.645 ( -6.738 2.121 -1.259) 7.176 17.031 ( 6.976 -4.033 0.177) 8.059 19.061 ( -0.199 2.945 0.058) 2.952 19.337 ( 1.184 -1.169 0.707) 1.808 39.229 ( 0.519 -0.510 0.335) 0.801 61.920 ( -6.780 -8.734 1.030) 11.104 ======================= Grid point 598 (124/162) ======================= q-point: ( 0.38 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.175 ( 1.799 6.629 -2.380) 7.269 3.513 ( -7.452 7.023 -0.512) 10.252 3.860 ( -0.039 10.847 6.037) 12.413 4.537 ( -5.207 15.879 -4.649) 17.346 5.590 ( 2.352 -0.739 0.780) 2.586 5.872 ( 6.295 -6.406 2.442) 9.307 6.274 ( 0.127 1.696 2.703) 3.193 6.545 ( 1.197 -3.114 -1.486) 3.652 7.063 ( -5.299 3.755 -2.503) 6.960 7.476 ( 1.955 5.420 -0.545) 5.787 7.710 ( 2.554 -6.340 2.417) 7.250 11.372 ( -1.935 0.863 -1.670) 2.697 11.564 ( -2.168 -3.080 -0.649) 3.823 12.189 ( 2.336 -11.036 4.585) 12.176 15.344 ( -1.703 8.076 -0.116) 8.254 16.570 ( -4.445 2.668 0.310) 5.194 17.090 ( 5.801 -6.030 -1.952) 8.592 19.079 ( -1.212 3.068 0.067) 3.299 19.343 ( 1.415 -2.072 0.749) 2.619 39.231 ( 0.543 -0.886 0.414) 1.118 61.786 ( -1.755 -3.646 0.468) 4.073 ======================= Grid point 599 (125/162) ======================= q-point: (-0.56 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.210 ( -3.774 2.436 -3.912) 5.957 3.445 ( -7.599 7.079 2.077) 10.591 3.892 ( -6.689 7.292 4.987) 11.081 4.560 ( -9.454 13.776 -5.443) 17.572 5.584 ( -0.889 -2.863 1.243) 3.245 5.851 ( 0.313 -9.248 2.928) 9.706 6.263 ( -2.368 0.678 2.635) 3.607 6.553 ( 2.754 -2.632 0.506) 3.843 7.002 ( -6.310 4.312 -3.072) 8.237 7.395 ( -8.655 0.259 0.731) 8.690 7.864 ( 13.928 -2.190 -0.350) 14.103 11.324 ( -4.098 1.177 -0.439) 4.286 11.564 ( 3.756 0.343 -0.624) 3.823 12.217 ( 10.758 -6.882 3.750) 13.311 15.341 ( -6.397 5.440 -0.038) 8.397 16.551 ( -2.039 4.510 0.803) 5.014 17.113 ( 4.616 -7.291 -2.537) 8.994 19.079 ( -2.046 2.574 0.068) 3.289 19.345 ( 1.275 -2.238 0.694) 2.668 39.231 ( 0.472 -0.915 0.421) 1.112 61.787 ( 4.111 -0.296 0.446) 4.146 ======================= Grid point 600 (126/162) ======================= q-point: (-0.50 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( -9.158 -1.857 -1.894) 9.534 3.378 ( -13.127 11.865 3.579) 18.053 3.798 ( -6.522 -1.378 0.789) 6.712 4.476 ( -13.562 8.557 -6.591) 17.337 5.508 ( -4.913 -2.123 1.799) 5.647 5.712 ( -5.937 -8.420 3.912) 11.021 6.220 ( -3.299 0.502 1.735) 3.761 6.573 ( 1.968 -1.769 1.267) 2.934 6.942 ( -5.998 5.543 -4.879) 9.513 7.264 ( -6.244 -0.629 -1.388) 6.427 8.049 ( 10.244 -3.579 4.553) 11.767 11.297 ( 0.443 1.545 -1.585) 2.257 11.692 ( 9.264 2.295 -0.664) 9.567 12.386 ( 14.073 -3.360 3.134) 14.804 15.243 ( -9.031 2.318 0.179) 9.326 16.582 ( -1.355 7.078 0.601) 7.231 17.103 ( 3.281 -8.514 -1.931) 9.326 19.060 ( -2.441 1.630 0.060) 2.936 19.342 ( 0.632 -1.779 0.565) 1.971 39.229 ( 0.165 -0.684 0.351) 0.786 61.921 ( 11.017 1.437 0.980) 11.153 ======================= Grid point 601 (127/162) ======================= q-point: (-0.44 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( -12.138 -2.627 1.891) 12.562 3.176 ( -22.522 8.560 5.178) 24.644 3.681 ( -3.837 -4.033 -5.137) 7.575 4.263 ( -17.094 1.687 -7.639) 18.799 5.380 ( -8.792 -0.090 1.460) 8.913 5.499 ( -11.587 -3.629 5.524) 13.340 6.162 ( -3.963 0.433 0.548) 4.024 6.584 ( 0.637 -0.607 -1.784) 1.989 6.925 ( -2.249 6.480 -4.710) 8.321 7.161 ( -5.138 -1.080 -1.074) 5.359 8.135 ( 4.996 -5.111 9.147) 11.608 11.395 ( 8.916 2.743 -2.905) 9.770 11.908 ( 12.971 2.201 -0.683) 13.174 12.607 ( 14.346 -1.697 1.960) 14.579 15.098 ( -8.952 0.345 0.321) 8.964 16.630 ( -2.893 9.280 0.246) 9.724 17.054 ( 1.557 -10.006 -0.774) 10.156 19.030 ( -2.418 0.665 0.046) 2.508 19.330 ( -0.396 -1.083 0.317) 1.196 39.222 ( -0.371 -0.331 0.131) 0.514 62.192 ( 18.997 1.593 2.435) 19.218 ======================= Grid point 612 (128/162) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.060 ( 3.947 9.675 -0.244) 10.452 3.585 ( 11.735 2.505 2.484) 12.253 3.717 ( 0.264 15.543 2.184) 15.698 4.545 ( 6.084 14.488 -7.099) 17.243 5.504 ( 2.934 4.384 1.325) 5.439 5.626 ( 3.928 2.886 3.317) 5.896 6.228 ( 1.960 2.768 1.981) 3.928 6.553 ( -1.294 -1.950 -0.382) 2.371 7.087 ( 11.018 2.191 -6.623) 13.041 7.212 ( -1.618 5.125 -1.444) 5.565 7.963 ( -8.853 -5.120 8.077) 13.032 11.340 ( 1.817 -1.999 -2.706) 3.823 11.716 ( -5.196 -8.992 -1.033) 10.436 12.337 ( -8.793 -12.535 3.906) 15.801 15.268 ( 5.159 8.579 0.254) 10.014 16.713 ( 2.551 -2.556 -1.885) 4.074 16.955 ( -3.858 0.839 0.583) 3.991 19.079 ( 1.427 2.459 0.108) 2.846 19.321 ( -0.496 -0.586 0.556) 0.949 39.222 ( -0.084 -0.174 0.212) 0.287 61.936 ( -5.994 -10.287 1.258) 11.973 ======================= Grid point 613 (129/162) ======================= q-point: ( 0.31 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.208 ( 2.850 8.058 -1.412) 8.663 3.589 ( -1.665 -4.256 -1.975) 4.979 4.006 ( 3.884 19.338 10.904) 22.537 4.745 ( 0.094 15.148 -7.692) 16.989 5.561 ( 0.722 1.062 0.898) 1.567 5.695 ( 5.773 -5.566 1.865) 8.233 6.283 ( 1.286 2.582 3.230) 4.330 6.505 ( -0.799 -3.696 0.244) 3.789 7.205 ( -4.982 6.440 -3.298) 8.785 7.332 ( 13.945 2.256 -4.096) 14.708 7.747 ( -9.211 -6.673 4.922) 12.393 11.397 ( 2.447 4.127 -0.953) 4.891 11.571 ( -3.217 -5.115 -1.194) 6.160 12.082 ( -4.893 -13.511 4.558) 15.075 15.419 ( 2.324 7.848 0.176) 8.186 16.682 ( -4.361 1.915 -1.198) 4.911 16.940 ( 3.613 -4.985 -0.818) 6.211 19.122 ( 0.185 3.250 0.168) 3.260 19.305 ( 0.290 -2.122 0.608) 2.226 39.218 ( 0.104 -0.588 0.178) 0.623 61.785 ( -2.931 -5.007 0.826) 5.860 ======================= Grid point 614 (130/162) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.296 ( -1.617 5.360 -2.523) 6.141 3.520 ( -0.839 -2.605 -0.442) 2.772 4.145 ( -7.112 13.388 11.940) 19.297 4.837 ( -6.477 13.526 -8.491) 17.234 5.562 ( 0.259 -1.660 0.927) 1.919 5.713 ( 4.701 -8.998 1.512) 10.264 6.308 ( -1.459 1.956 3.519) 4.282 6.476 ( 2.295 -3.584 1.314) 4.454 7.172 ( -6.532 7.343 -3.520) 10.439 7.522 ( -8.218 -4.014 1.626) 9.290 7.601 ( 14.167 -1.722 -2.316) 14.458 11.440 ( -4.877 5.657 0.816) 7.513 11.517 ( 0.985 -1.688 -1.279) 2.335 11.968 ( 7.403 -10.845 4.006) 13.729 15.480 ( -3.090 5.213 0.169) 6.062 16.643 ( -3.490 4.775 -0.386) 5.927 16.956 ( 5.002 -7.243 -1.937) 9.013 19.141 ( -1.832 3.159 0.200) 3.657 19.295 ( 1.577 -2.655 0.587) 3.143 39.215 ( 0.359 -0.631 0.149) 0.741 61.736 ( 0.941 -1.603 0.729) 1.997 ======================= Grid point 616 (131/162) ======================= q-point: (-0.56 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.229 ( -7.880 -0.350 -2.089) 8.160 3.541 ( 1.601 3.537 -0.154) 3.886 4.028 ( -16.233 4.195 9.734) 19.387 4.771 ( -12.372 5.735 -8.493) 16.065 5.550 ( -1.157 0.330 1.676) 2.063 5.682 ( 0.784 -6.421 1.999) 6.770 6.278 ( -3.022 0.664 3.138) 4.407 6.508 ( 3.655 -1.468 1.459) 4.200 7.132 ( -7.481 8.688 -4.175) 12.202 7.340 ( -6.196 -5.442 -2.187) 8.532 7.820 ( 12.439 -2.671 2.687) 13.003 11.367 ( -6.063 2.529 -0.153) 6.571 11.571 ( 6.041 0.219 -1.184) 6.160 12.101 ( 14.711 -4.106 3.989) 15.786 15.417 ( -8.062 2.070 0.227) 8.327 16.661 ( -0.765 5.755 -0.566) 5.833 16.964 ( 3.940 -6.828 -1.507) 8.026 19.122 ( -2.907 1.471 0.173) 3.262 19.306 ( 1.761 -1.402 0.575) 2.323 39.217 ( 0.449 -0.373 0.182) 0.611 61.785 ( 5.828 -0.001 0.814) 5.885 ======================= Grid point 630 (132/162) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.353 ( 2.935 6.311 -1.715) 7.168 3.490 ( -2.018 -5.087 -1.277) 5.620 4.288 ( 4.474 7.920 15.018) 17.558 4.989 ( 3.947 7.931 -10.941) 14.078 5.562 ( 1.059 -1.584 1.328) 2.322 5.582 ( -3.354 -3.345 0.849) 4.813 6.339 ( 1.855 2.982 3.561) 5.001 6.428 ( -2.234 -3.691 2.375) 4.925 7.331 ( 4.471 3.984 -3.317) 6.846 7.388 ( 2.814 5.556 -2.982) 6.905 7.590 ( -7.043 -8.949 1.148) 11.446 11.500 ( -1.097 -1.904 -1.566) 2.698 11.536 ( 5.932 9.028 1.800) 10.952 11.822 ( -7.525 -11.994 3.679) 14.629 15.534 ( 1.897 3.245 0.302) 3.771 16.728 ( 2.086 2.700 -1.190) 3.613 16.845 ( -2.982 -4.211 -1.411) 5.350 19.185 ( 1.647 2.839 0.303) 3.296 19.257 ( -1.437 -2.459 0.479) 2.888 39.209 ( -0.145 -0.254 0.035) 0.295 61.720 ( -0.934 -1.611 0.868) 2.054 ======================= Grid point 813 (133/162) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 0.000 0.000 0.000) 0.000 0.503 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 4.381 ( -0.000 0.000 0.000) 0.000 5.858 ( 0.000 0.000 0.000) 0.000 5.858 ( 0.000 0.000 0.000) 0.000 6.508 ( -0.000 0.000 0.000) 0.000 6.508 ( 0.000 -0.000 0.000) 0.000 9.897 ( -0.000 0.000 0.000) 0.000 13.012 ( 0.000 0.000 0.000) 0.000 13.012 ( 0.000 0.000 0.000) 0.000 14.518 ( 0.000 -0.000 0.000) 0.000 14.877 ( 0.000 -0.000 0.000) 0.000 14.877 ( 0.000 0.000 0.000) 0.000 16.790 ( 0.000 -0.000 0.000) 0.000 18.888 ( 0.000 0.000 0.000) 0.000 18.888 ( 0.000 0.000 0.000) 0.000 39.286 ( 0.000 -0.000 0.000) 0.000 66.897 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 815 (134/162) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 17.490 10.098 2.982) 20.414 1.031 ( 33.766 19.495 -2.168) 39.050 2.635 ( -7.558 -4.364 0.967) 8.781 2.828 ( 3.139 1.812 -0.707) 3.693 3.346 ( 19.394 11.197 -0.032) 22.395 4.399 ( 1.761 1.017 -0.239) 2.047 5.864 ( 0.521 0.301 -0.711) 0.931 5.903 ( 3.862 2.230 0.364) 4.474 6.536 ( 2.397 1.384 0.876) 2.903 6.731 ( 18.036 10.413 -0.641) 20.836 9.539 ( -27.658 -15.968 -0.077) 31.937 12.976 ( -3.267 -1.886 -0.817) 3.860 13.153 ( 8.185 4.725 1.085) 9.513 14.592 ( -22.372 -12.917 -0.257) 25.835 14.770 ( 19.765 11.411 -2.013) 22.911 14.873 ( -0.276 -0.160 0.615) 0.693 16.767 ( -1.187 -0.685 1.344) 1.919 18.891 ( 0.331 0.191 -0.017) 0.383 18.941 ( 4.142 2.391 0.022) 4.783 39.254 ( -2.429 -1.402 -0.001) 2.804 66.511 ( -31.990 -18.469 0.000) 36.939 ======================= Grid point 817 (135/162) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 19.880 11.478 3.006) 23.152 1.815 ( 33.882 19.562 -2.213) 39.186 2.515 ( -2.895 -1.671 3.169) 4.606 2.936 ( 6.396 3.692 -1.119) 7.469 3.845 ( 23.655 13.657 0.331) 27.316 4.474 ( 5.170 2.985 -1.963) 6.284 5.883 ( 1.188 0.686 -1.197) 1.821 6.026 ( 6.662 3.846 -0.288) 7.698 6.611 ( 4.086 2.359 1.515) 4.955 7.229 ( 23.717 13.693 -0.534) 27.391 8.813 ( -33.673 -19.441 -0.671) 38.888 12.863 ( -6.689 -3.862 -1.300) 7.832 13.256 ( 0.279 0.161 4.447) 4.458 13.897 ( -35.199 -20.322 -6.388) 41.143 14.868 ( -0.067 -0.039 0.937) 0.940 15.359 ( 27.651 15.964 -4.815) 32.289 16.775 ( 2.354 1.359 6.838) 7.359 18.902 ( 0.604 0.349 -0.024) 0.697 19.049 ( 5.001 2.887 0.188) 5.777 39.197 ( -2.135 -1.233 -0.004) 2.465 65.577 ( -46.927 -27.093 0.011) 54.187 ======================= Grid point 819 (136/162) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 18.507 10.685 2.336) 21.497 2.489 ( 5.851 3.378 -10.567) 12.542 2.553 ( 25.183 14.540 14.724) 32.594 3.116 ( 9.246 5.338 -1.191) 10.742 4.387 ( 23.041 13.303 3.545) 26.841 4.646 ( 10.434 6.024 -7.271) 14.072 5.919 ( 1.987 1.147 -1.363) 2.669 6.193 ( 7.737 4.467 -1.375) 9.039 6.713 ( 4.697 2.712 1.813) 5.719 7.736 ( 19.367 11.182 0.739) 22.375 8.078 ( -29.489 -17.026 -2.303) 34.129 12.672 ( -9.987 -5.766 -1.306) 11.606 13.014 ( -30.679 -17.713 8.466) 36.423 13.267 ( -8.927 -5.154 -11.839) 15.698 14.875 ( 0.715 0.413 0.850) 1.185 15.899 ( 18.478 10.668 -9.576) 23.387 16.880 ( 6.750 3.897 12.682) 14.885 18.918 ( 0.773 0.447 -0.015) 0.893 19.158 ( 4.509 2.603 0.547) 5.235 39.169 ( -0.281 -0.162 -0.013) 0.325 64.496 ( -46.237 -26.695 0.053) 53.390 ======================= Grid point 821 (137/162) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 15.956 9.212 1.691) 18.502 2.573 ( 4.974 2.872 4.141) 7.081 3.143 ( 22.658 13.082 2.122) 26.249 3.347 ( 10.789 6.229 -1.081) 12.504 4.820 ( 14.945 8.628 5.708) 18.176 4.996 ( 19.805 11.435 -10.996) 25.375 5.973 ( 2.715 1.567 -1.256) 3.377 6.364 ( 6.952 4.014 -2.237) 8.334 6.817 ( 4.309 2.488 1.789) 5.288 7.466 ( -21.939 -12.666 -3.910) 25.633 8.119 ( 12.178 7.031 2.690) 14.317 12.311 ( -27.843 -16.075 -2.526) 32.250 12.415 ( -12.378 -7.146 -0.959) 14.325 13.109 ( -7.201 -4.157 -1.173) 8.397 14.902 ( 1.690 0.975 0.492) 2.012 16.198 ( 8.689 5.016 -10.059) 14.207 17.055 ( 7.768 4.485 12.836) 15.660 18.936 ( 0.818 0.472 0.005) 0.945 19.253 ( 3.778 2.181 0.811) 4.437 39.181 ( 1.204 0.695 -0.027) 1.391 63.527 ( -38.299 -22.112 0.120) 44.224 ======================= Grid point 823 (138/162) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( 12.714 7.341 1.226) 14.732 2.711 ( 6.862 3.962 5.194) 9.474 3.561 ( 13.924 8.039 0.559) 16.088 3.592 ( 10.465 6.042 -0.887) 12.117 5.143 ( 13.727 7.925 1.551) 15.927 5.442 ( 18.389 10.617 -6.798) 22.295 6.040 ( 3.051 1.762 -0.999) 3.662 6.492 ( 3.984 2.300 -1.379) 4.802 6.905 ( 3.322 1.918 1.516) 4.125 7.100 ( -9.717 -5.610 -7.837) 13.686 8.293 ( 3.113 1.797 7.049) 7.913 11.785 ( -18.195 -10.505 -5.581) 21.738 12.123 ( -12.916 -7.457 -0.527) 14.924 12.932 ( -8.245 -4.760 1.738) 9.678 14.949 ( 2.315 1.337 0.121) 2.676 16.339 ( 4.359 2.517 -7.198) 8.783 17.203 ( 4.957 2.862 9.043) 10.703 18.954 ( 0.739 0.427 0.025) 0.854 19.329 ( 2.930 1.691 0.793) 3.475 39.216 ( 1.672 0.965 -0.042) 1.931 62.768 ( -28.335 -16.359 0.171) 32.719 ======================= Grid point 825 (139/162) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.590 ( 8.873 5.123 0.840) 10.279 2.870 ( 6.734 3.888 4.627) 9.048 3.777 ( 5.455 3.150 -0.980) 6.375 3.809 ( 8.267 4.773 -0.613) 9.566 5.428 ( 10.854 6.267 0.535) 12.545 5.820 ( 14.742 8.512 -4.821) 17.692 6.107 ( 2.707 1.563 -0.692) 3.201 6.547 ( 1.412 0.815 1.193) 2.020 6.967 ( 2.169 1.252 1.078) 2.727 7.015 ( 1.058 0.611 -11.762) 11.825 8.272 ( -4.386 -2.532 10.849) 11.973 11.480 ( -8.964 -5.175 -6.737) 12.350 11.847 ( -10.920 -6.305 -0.208) 12.611 12.746 ( -7.728 -4.462 2.996) 9.413 15.002 ( 2.221 1.282 -0.085) 2.566 16.416 ( 2.658 1.534 -4.360) 5.332 17.281 ( 2.055 1.186 5.303) 5.809 18.969 ( 0.555 0.320 0.032) 0.642 19.385 ( 1.983 1.145 0.565) 2.358 39.252 ( 1.360 0.785 -0.047) 1.572 62.238 ( -18.380 -10.612 0.169) 21.224 ======================= Grid point 827 (140/162) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.743 ( 4.562 2.634 0.435) 5.285 3.000 ( 4.340 2.506 2.869) 5.775 3.838 ( 0.699 0.404 -1.258) 1.495 3.957 ( 4.563 2.634 -0.299) 5.277 5.618 ( 5.647 3.260 0.176) 6.523 6.104 ( 9.765 5.638 -3.096) 11.693 6.157 ( 1.606 0.927 -0.358) 1.888 6.571 ( 0.528 0.305 1.799) 1.900 7.004 ( 1.064 0.614 0.553) 1.347 7.084 ( 3.875 2.237 -10.017) 10.971 8.136 ( -6.305 -3.640 9.799) 12.208 11.352 ( -2.865 -1.654 -4.831) 5.855 11.646 ( -6.322 -3.650 -0.052) 7.301 12.597 ( -4.946 -2.856 2.394) 6.193 15.044 ( 1.357 0.783 -0.099) 1.570 16.463 ( 1.418 0.819 -2.053) 2.626 17.307 ( 0.509 0.294 2.393) 2.465 18.979 ( 0.297 0.171 0.022) 0.343 19.419 ( 0.994 0.574 0.277) 1.181 39.275 ( 0.713 0.412 -0.031) 0.824 61.928 ( -8.977 -5.183 0.104) 10.367 ======================= Grid point 829 (141/162) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 -0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 0.000) 0.000 6.176 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 -0.000) 0.000 6.572 ( 0.000 0.000 0.000) 0.000 7.016 ( 0.000 0.000 -0.000) 0.000 7.139 ( 0.000 0.000 0.000) 0.000 8.051 ( 0.000 0.000 -0.000) 0.000 11.324 ( 0.000 0.000 0.000) 0.000 11.573 ( 0.000 0.000 0.000) 0.000 12.538 ( 0.000 0.000 0.000) 0.000 15.060 ( 0.000 0.000 0.000) 0.000 16.479 ( 0.000 0.000 0.000) 0.000 17.312 ( 0.000 0.000 -0.000) 0.000 18.982 ( 0.000 0.000 0.000) 0.000 19.430 ( 0.000 0.000 0.000) 0.000 39.284 ( 0.000 0.000 0.000) 0.000 61.826 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 849 (142/162) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 12.275 21.261 0.000) 24.550 1.594 ( 19.416 33.629 0.000) 38.831 2.534 ( -2.528 -4.379 0.000) 5.056 2.907 ( 3.529 6.112 0.000) 7.058 3.699 ( 13.089 22.671 0.000) 26.178 4.446 ( 2.340 4.052 0.000) 4.679 5.878 ( 0.633 1.097 0.000) 1.266 5.985 ( 3.443 5.963 0.000) 6.886 6.591 ( 2.340 4.053 0.000) 4.680 7.083 ( 13.348 23.119 0.000) 26.695 9.017 ( -19.308 -33.443 0.000) 38.616 12.901 ( -3.315 -5.742 0.000) 6.630 13.248 ( 1.616 2.799 0.000) 3.232 14.113 ( -19.571 -33.897 -0.000) 39.141 14.828 ( -0.204 -0.354 0.000) 0.408 15.228 ( 16.556 28.676 0.000) 33.113 16.760 ( 0.360 0.623 0.000) 0.719 18.899 ( 0.341 0.591 0.000) 0.682 19.018 ( 2.852 4.939 0.000) 5.703 39.211 ( -1.426 -2.469 0.000) 2.851 65.857 ( -25.854 -44.781 0.000) 51.709 ======================= Grid point 851 (143/162) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 13.522 20.806 1.481) 24.858 2.268 ( 24.295 24.901 -2.518) 34.881 2.490 ( 0.370 -0.203 4.007) 4.029 3.064 ( 5.971 8.991 -0.597) 10.809 4.189 ( 18.377 20.334 0.960) 27.424 4.568 ( 6.096 6.621 -2.565) 9.358 5.907 ( 1.212 1.773 -0.725) 2.266 6.128 ( 5.802 6.354 -0.517) 8.620 6.687 ( 3.352 5.152 0.944) 6.219 7.560 ( 16.712 18.283 0.016) 24.770 8.327 ( -24.139 -27.938 -0.830) 36.931 12.746 ( -6.910 -8.177 -0.724) 10.730 13.226 ( -7.106 -4.565 10.709) 13.639 13.378 ( -22.767 -29.371 -12.387) 39.172 14.832 ( 1.997 -1.836 0.494) 2.758 15.793 ( 15.594 24.593 -4.675) 29.493 16.808 ( 4.068 1.940 6.287) 7.736 18.914 ( 0.536 0.837 -0.011) 0.994 19.119 ( 3.590 3.907 0.223) 5.311 39.174 ( -0.740 -0.894 -0.005) 1.160 64.876 ( -36.063 -41.604 0.018) 55.058 ======================= Grid point 853 (144/162) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 11.609 19.878 1.503) 23.068 2.533 ( 3.291 3.166 1.543) 4.820 2.890 ( 23.070 17.187 2.485) 28.876 3.281 ( 7.657 11.248 -0.673) 13.624 4.676 ( 15.405 15.214 7.038) 22.766 4.807 ( 14.074 10.299 -10.703) 20.462 5.955 ( 1.870 2.457 -0.976) 3.238 6.295 ( 6.415 5.698 -1.483) 8.707 6.797 ( 3.103 5.643 1.347) 6.580 7.675 ( -20.557 -20.396 -1.821) 29.015 7.984 ( 12.702 10.711 0.751) 16.632 12.474 ( -14.136 -17.699 -0.954) 22.671 12.637 ( -22.437 -15.573 -0.035) 27.312 13.156 ( -4.429 -6.411 -2.581) 8.209 14.862 ( 2.940 -0.642 0.482) 3.047 16.181 ( 6.166 16.113 -9.206) 19.555 16.938 ( 8.611 1.814 11.483) 14.467 18.933 ( 0.568 1.075 -0.004) 1.216 19.213 ( 3.519 2.808 0.551) 4.536 39.171 ( 0.623 0.442 -0.015) 0.764 63.888 ( -34.853 -33.394 0.069) 48.269 ======================= Grid point 855 (145/162) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 8.663 18.704 1.089) 20.641 2.651 ( 5.384 5.198 3.847) 8.415 3.371 ( 17.067 9.579 0.803) 19.588 3.540 ( 8.289 13.260 -0.008) 15.638 5.008 ( 11.875 10.219 2.836) 15.921 5.228 ( 18.830 11.533 -7.601) 23.353 6.018 ( 2.327 3.002 -0.924) 3.910 6.445 ( 5.028 4.012 -1.771) 6.672 6.896 ( 1.927 5.173 1.218) 5.654 7.212 ( -12.979 -12.165 -4.814) 18.428 8.232 ( 6.788 3.988 4.288) 8.965 11.953 ( -17.947 -18.685 -3.750) 26.178 12.276 ( -13.440 -7.794 -0.613) 15.549 12.996 ( -6.265 -7.242 0.588) 9.594 14.918 ( 3.140 1.354 0.192) 3.425 16.354 ( 0.609 9.592 -8.299) 12.698 17.103 ( 8.410 0.397 10.227) 13.247 18.953 ( 0.442 1.267 0.012) 1.342 19.293 ( 3.152 1.801 0.704) 3.698 39.198 ( 1.466 0.901 -0.030) 1.721 63.060 ( -28.494 -24.378 0.130) 37.500 ======================= Grid point 857 (146/162) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 4.838 17.425 0.426) 18.090 2.805 ( 6.054 5.611 4.432) 9.369 3.660 ( 9.937 3.839 -0.870) 10.688 3.799 ( 5.777 12.891 0.528) 14.136 5.301 ( 11.537 7.711 0.807) 13.900 5.629 ( 16.589 8.054 -5.243) 19.172 6.089 ( 2.266 3.269 -0.752) 4.048 6.531 ( 1.871 1.647 0.253) 2.505 6.941 ( 0.020 -0.258 -3.174) 3.184 7.040 ( -0.894 1.695 -5.210) 5.551 8.289 ( -0.744 -2.380 8.572) 8.928 11.566 ( -10.187 -10.912 -5.839) 16.029 11.980 ( -12.219 -7.274 -0.303) 14.223 12.809 ( -6.689 -7.641 2.343) 10.422 14.990 ( 2.395 3.286 -0.071) 4.066 16.426 ( -0.290 5.526 -5.448) 7.765 17.216 ( 5.403 -1.344 6.658) 8.679 18.972 ( 0.183 1.385 0.025) 1.397 19.355 ( 2.571 0.868 0.608) 2.781 39.233 ( 1.576 0.636 -0.042) 1.700 62.442 ( -20.473 -16.142 0.159) 26.072 ======================= Grid point 859 (147/162) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( 0.188 15.621 -0.101) 15.622 2.954 ( 5.030 4.597 3.706) 7.757 3.800 ( 4.147 0.580 -1.210) 4.359 3.976 ( 1.557 10.771 0.149) 10.884 5.533 ( 8.318 4.183 0.268) 9.314 5.945 ( 13.131 3.818 -3.534) 14.124 6.157 ( 1.759 3.638 -0.712) 4.103 6.561 ( 0.806 0.430 1.969) 2.170 6.956 ( 2.404 -0.866 -5.302) 5.886 7.104 ( 1.637 6.967 -5.461) 9.002 8.184 ( -5.348 -6.486 10.749) 13.646 11.378 ( -3.594 -4.651 -5.777) 8.241 11.733 ( -8.858 -5.281 -0.097) 10.313 12.632 ( -4.996 -7.173 2.743) 9.162 15.057 ( 0.737 4.491 -0.154) 4.554 16.464 ( 0.030 2.821 -2.991) 4.111 17.267 ( 3.015 -2.393 3.558) 5.241 18.986 ( -0.161 1.406 0.025) 1.416 19.397 ( 1.836 0.036 0.376) 1.875 39.260 ( 1.228 0.066 -0.038) 1.230 62.041 ( -12.163 -9.090 0.130) 15.185 ======================= Grid point 861 (148/162) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.903 ( -4.478 13.051 -0.079) 13.798 3.050 ( 1.637 2.576 1.456) 3.382 3.835 ( 0.648 -0.250 -0.603) 0.920 4.067 ( -1.918 8.105 0.015) 8.329 5.656 ( 3.284 0.606 0.063) 3.340 6.118 ( 5.345 -1.950 -0.837) 5.751 6.230 ( 1.865 3.906 -1.018) 4.447 6.566 ( 0.138 -0.859 1.205) 1.486 6.982 ( 1.572 -1.276 -1.658) 2.617 7.202 ( -0.373 8.146 -4.130) 9.141 8.036 ( -2.321 -6.528 5.930) 9.119 11.322 ( -0.441 -1.184 -2.505) 2.805 11.591 ( -3.231 -2.036 -0.007) 3.819 12.517 ( -0.668 -5.256 1.276) 5.449 15.097 ( -1.379 4.559 -0.072) 4.764 16.483 ( -0.064 1.143 -0.955) 1.491 17.282 ( 1.911 -2.780 1.106) 3.550 18.994 ( -0.532 1.316 0.010) 1.420 19.418 ( 0.997 -0.656 0.123) 1.200 39.275 ( 0.695 -0.471 -0.015) 0.840 61.844 ( -3.858 -3.198 0.050) 5.012 ======================= Grid point 883 (149/162) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 12.768 22.114 0.000) 25.535 2.522 ( 2.142 3.709 0.000) 4.283 2.760 ( 14.041 24.320 -0.000) 28.083 3.278 ( 7.193 12.459 0.000) 14.387 4.614 ( 12.708 22.010 -0.000) 25.415 4.737 ( 6.086 10.541 0.000) 12.171 5.952 ( 1.577 2.732 0.000) 3.154 6.267 ( 4.292 7.434 0.000) 8.584 6.803 ( 3.633 6.293 0.000) 7.267 7.747 ( -13.549 -23.468 0.000) 27.098 7.928 ( 6.930 12.002 0.000) 13.859 12.507 ( -10.642 -18.433 0.000) 21.285 12.765 ( -14.726 -25.506 0.000) 29.452 13.154 ( -3.521 -6.098 -0.000) 7.042 14.825 ( 0.720 1.248 0.000) 1.441 16.230 ( 10.487 18.164 0.000) 20.974 16.857 ( 1.955 3.385 0.000) 3.909 18.934 ( 0.689 1.194 0.000) 1.379 19.196 ( 2.176 3.768 0.000) 4.351 39.168 ( 0.216 0.374 0.000) 0.432 64.026 ( -24.773 -42.908 0.000) 49.546 ======================= Grid point 885 (150/162) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 9.552 22.314 0.689) 24.283 2.633 ( 4.237 7.379 0.790) 8.546 3.201 ( 14.713 13.941 0.828) 20.286 3.548 ( 8.166 15.455 0.108) 17.480 4.957 ( 7.382 13.040 4.252) 15.576 5.052 ( 15.653 14.161 -6.274) 22.020 6.014 ( 2.054 3.534 -0.377) 4.105 6.409 ( 4.458 5.619 -0.775) 7.214 6.923 ( 2.542 6.669 0.446) 7.151 7.284 ( -12.555 -17.900 -1.531) 21.918 8.167 ( 6.467 7.062 1.347) 9.670 12.030 ( -15.596 -23.328 -1.269) 28.090 12.399 ( -11.003 -11.530 -0.245) 15.939 13.011 ( -4.889 -8.297 -0.031) 9.631 14.878 ( 3.137 2.625 0.096) 4.091 16.475 ( 0.539 12.598 -5.799) 13.879 16.954 ( 7.288 0.103 6.657) 9.871 18.960 ( 0.636 1.592 0.002) 1.714 19.265 ( 2.340 2.373 0.285) 3.345 39.186 ( 0.932 0.986 -0.011) 1.356 63.234 ( -23.897 -31.967 0.048) 39.912 ======================= Grid point 887 (151/162) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.696 ( 6.408 16.986 1.362) 18.206 2.807 ( 3.485 14.686 0.739) 15.112 3.521 ( 11.496 5.767 0.335) 12.866 3.843 ( 6.894 16.756 0.915) 18.142 5.210 ( 8.690 9.974 1.202) 13.283 5.434 ( 15.330 9.097 -4.421) 18.366 6.089 ( 2.174 4.052 -0.482) 4.624 6.515 ( 2.627 3.033 -0.234) 4.019 6.966 ( -4.113 -2.297 -4.464) 6.490 7.058 ( 0.595 0.974 0.086) 1.145 8.265 ( 1.249 -0.729 4.572) 4.795 11.612 ( -10.365 -15.162 -3.326) 18.665 12.103 ( -11.383 -9.643 -0.217) 14.920 12.829 ( -5.867 -9.571 1.157) 11.286 14.976 ( 3.760 4.746 -0.066) 6.055 16.536 ( -3.973 8.225 -5.689) 10.761 17.078 ( 7.857 -2.629 6.611) 10.599 18.986 ( 0.325 1.995 0.008) 2.021 19.321 ( 2.278 1.011 0.406) 2.525 39.214 ( 1.242 0.712 -0.024) 1.432 62.599 ( -19.279 -21.758 0.096) 29.070 ======================= Grid point 889 (152/162) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( 5.523 7.744 2.257) 9.776 3.021 ( -1.507 22.638 -0.662) 22.697 3.716 ( 7.190 1.981 0.024) 7.458 4.082 ( 2.136 15.403 1.101) 15.589 5.435 ( 8.166 5.791 0.296) 10.016 5.748 ( 13.815 3.840 -3.437) 14.745 6.165 ( 1.929 4.261 -0.559) 4.710 6.557 ( 0.431 0.841 1.868) 2.094 6.923 ( 1.090 0.191 -8.366) 8.439 7.134 ( 2.456 5.922 -0.363) 6.422 8.199 ( -4.262 -6.633 8.076) 11.286 11.384 ( -3.930 -6.959 -4.667) 9.255 11.833 ( -9.823 -7.587 -0.097) 12.412 12.632 ( -5.352 -10.262 2.092) 11.761 15.089 ( 2.422 6.746 -0.202) 7.171 16.531 ( -3.637 4.789 -3.536) 6.976 17.159 ( 5.639 -4.256 4.168) 8.203 19.009 ( -0.174 2.303 0.013) 2.309 19.362 ( 2.029 -0.210 0.339) 2.068 39.239 ( 1.188 -0.005 -0.031) 1.188 62.151 ( -13.173 -13.141 0.108) 18.607 ======================= Grid point 891 (153/162) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.050 ( 2.892 5.248 1.972) 6.308 3.170 ( -6.115 20.403 -1.317) 21.340 3.814 ( 2.521 1.567 0.105) 2.970 4.219 ( -2.605 13.417 0.642) 13.683 5.590 ( 5.389 1.592 0.049) 5.619 5.967 ( 9.868 -1.410 -1.793) 10.128 6.239 ( 1.771 4.176 -0.915) 4.627 6.557 ( -0.270 -1.017 2.039) 2.294 6.959 ( 1.079 1.503 -5.308) 5.621 7.262 ( 3.823 8.685 -3.576) 10.140 8.019 ( -5.778 -10.074 8.549) 14.421 11.316 ( -0.302 -1.229 -3.678) 3.890 11.637 ( -5.698 -4.512 -0.006) 7.268 12.464 ( -2.058 -9.824 1.853) 10.207 15.179 ( -0.510 7.652 -0.167) 7.670 16.517 ( -2.134 2.496 -1.640) 3.670 17.193 ( 3.935 -5.005 1.931) 6.653 19.024 ( -0.760 2.416 0.010) 2.532 19.386 ( 1.614 -1.164 0.179) 1.998 39.254 ( 0.965 -0.697 -0.022) 1.190 61.888 ( -6.494 -6.314 0.070) 9.058 ======================= Grid point 893 (154/162) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.103 ( -1.605 2.779 0.000) 3.209 3.216 ( -9.897 17.141 -0.000) 19.793 3.842 ( -0.894 1.548 -0.000) 1.787 4.262 ( -6.477 11.218 0.000) 12.953 5.644 ( 0.995 -1.723 0.000) 1.989 6.045 ( 3.306 -5.725 0.000) 6.611 6.284 ( -1.048 1.815 0.000) 2.096 6.543 ( 0.725 -1.255 -0.000) 1.449 6.976 ( -0.482 0.834 0.000) 0.963 7.366 ( -4.303 7.453 0.000) 8.606 7.891 ( 4.313 -7.471 0.000) 8.626 11.314 ( -0.267 0.462 0.000) 0.533 11.564 ( 0.444 -0.770 0.000) 0.889 12.394 ( 4.119 -7.134 0.000) 8.237 15.213 ( -3.909 6.770 0.000) 7.818 16.510 ( -1.070 1.853 -0.000) 2.140 17.201 ( 3.094 -5.359 0.000) 6.188 19.030 ( -1.309 2.268 0.000) 2.618 19.394 ( 1.017 -1.761 -0.000) 2.034 39.259 ( 0.635 -1.100 0.000) 1.271 61.802 ( 0.686 -1.188 0.000) 1.372 ======================= Grid point 919 (155/162) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 6.517 11.288 0.000) 13.034 2.888 ( 11.227 19.446 0.000) 22.455 3.433 ( 5.604 9.706 0.000) 11.207 3.871 ( 9.604 16.635 0.000) 19.209 5.196 ( 6.442 11.157 -0.000) 12.884 5.332 ( 7.878 13.644 0.000) 15.755 6.091 ( 2.382 4.126 0.000) 4.764 6.507 ( 2.338 4.049 0.000) 4.675 7.006 ( -5.504 -9.534 0.000) 11.009 7.046 ( 3.150 5.455 -0.000) 6.299 8.248 ( 0.589 1.021 0.000) 1.179 11.625 ( -9.796 -16.967 0.000) 19.592 12.157 ( -7.454 -12.910 0.000) 14.907 12.830 ( -5.765 -9.985 0.000) 11.530 14.965 ( 3.457 5.988 0.000) 6.914 16.646 ( 2.506 4.341 0.000) 5.013 16.965 ( 0.916 1.587 0.000) 1.833 18.994 ( 1.068 1.850 0.000) 2.136 19.305 ( 0.991 1.717 0.000) 1.983 39.207 ( 0.591 1.024 0.000) 1.183 62.658 ( -15.031 -26.035 0.000) 30.062 ======================= Grid point 921 (156/162) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.898 ( 5.256 8.315 1.089) 9.896 3.262 ( 3.684 25.716 -1.901) 26.048 3.599 ( 7.975 2.208 1.374) 8.389 4.174 ( 6.224 16.214 0.783) 17.385 5.390 ( 5.090 8.041 0.353) 9.523 5.580 ( 9.962 5.651 -1.847) 11.601 6.173 ( 2.228 4.338 -0.201) 4.880 6.558 ( 0.601 1.130 0.865) 1.545 6.918 ( 0.172 0.572 -4.578) 4.617 7.139 ( 2.466 4.089 1.199) 4.924 8.203 ( -3.270 -5.513 2.910) 7.039 11.380 ( -4.381 -7.905 -1.790) 9.213 11.903 ( -8.320 -10.444 -0.033) 13.353 12.621 ( -6.154 -11.499 0.763) 13.065 15.103 ( 4.243 7.871 -0.101) 8.943 16.660 ( -4.491 4.057 -2.661) 6.611 17.014 ( 5.195 -3.385 2.951) 6.867 19.030 ( 0.623 2.461 0.000) 2.539 19.332 ( 1.121 0.131 0.140) 1.137 39.224 ( 0.631 0.240 -0.012) 0.675 62.219 ( -11.726 -16.587 0.042) 20.313 ======================= Grid point 923 (157/162) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.054 ( 3.861 7.249 1.542) 8.356 3.459 ( -4.744 16.524 -3.836) 17.615 3.785 ( 6.830 8.950 2.554) 11.545 4.386 ( 0.502 14.897 1.233) 14.956 5.526 ( 4.207 3.368 -0.047) 5.389 5.777 ( 10.106 -1.007 -1.742) 10.305 6.250 ( 1.840 4.178 -0.515) 4.594 6.554 ( -0.713 -1.307 1.823) 2.354 6.976 ( 1.103 5.413 -6.853) 8.802 7.239 ( 5.701 4.353 0.618) 7.200 8.035 ( -7.140 -9.769 5.532) 13.305 11.310 ( 0.110 -0.267 -2.713) 2.728 11.685 ( -6.435 -7.214 -0.005) 9.667 12.406 ( -4.518 -12.631 1.358) 13.484 15.247 ( 2.385 8.944 -0.168) 9.258 16.609 ( -4.986 3.115 -1.835) 6.159 17.058 ( 5.073 -5.774 2.100) 7.968 19.061 ( -0.218 2.991 -0.000) 2.999 19.347 ( 1.298 -1.297 0.134) 1.840 39.233 ( 0.639 -0.567 -0.015) 0.854 61.932 ( -7.227 -9.026 0.050) 11.563 ======================= Grid point 925 (158/162) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.158 ( 0.228 5.672 0.924) 5.751 3.486 ( -4.692 7.958 -1.843) 9.420 3.945 ( -3.019 14.488 0.926) 14.828 4.486 ( -4.806 13.160 0.627) 14.024 5.598 ( 2.586 -0.702 -0.085) 2.681 5.892 ( 7.230 -6.294 -0.653) 9.608 6.311 ( 0.611 3.055 -0.587) 3.171 6.522 ( -0.350 -2.292 1.103) 2.568 7.020 ( -1.694 4.654 -2.606) 5.597 7.429 ( 7.563 7.867 -2.725) 11.248 7.796 ( -6.227 -12.223 5.106) 14.637 11.339 ( -0.112 3.620 -1.457) 3.904 11.557 ( -2.018 -3.528 0.025) 4.064 12.249 ( 1.352 -11.823 0.818) 11.928 15.341 ( -1.759 8.298 -0.083) 8.482 16.567 ( -3.041 2.863 -0.605) 4.220 17.076 ( 4.350 -6.763 0.706) 8.072 19.079 ( -1.244 3.130 -0.000) 3.368 19.352 ( 1.417 -2.210 0.051) 2.626 39.236 ( 0.665 -1.043 -0.007) 1.237 61.792 ( -2.015 -3.542 0.021) 4.075 ======================= Grid point 953 (159/162) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.058 ( 4.530 7.846 0.000) 9.060 3.595 ( -0.266 -0.460 0.000) 0.532 3.766 ( 13.037 22.581 -0.000) 26.074 4.460 ( 7.158 12.399 0.000) 14.317 5.518 ( 2.695 4.668 0.000) 5.390 5.662 ( 1.749 3.030 0.000) 3.498 6.255 ( 2.287 3.961 -0.000) 4.574 6.554 ( -0.878 -1.521 -0.000) 1.757 7.004 ( 4.246 7.355 0.000) 8.493 7.199 ( 1.367 2.368 0.000) 2.735 8.051 ( -5.645 -9.778 0.000) 11.290 11.307 ( 0.232 0.401 0.000) 0.464 11.706 ( -5.270 -9.128 0.000) 10.540 12.381 ( -7.320 -12.679 0.000) 14.641 15.271 ( 4.991 8.645 0.000) 9.983 16.693 ( -0.303 -0.524 0.000) 0.606 16.961 ( -1.065 -1.844 0.000) 2.130 19.080 ( 1.444 2.501 0.000) 2.888 19.327 ( -0.350 -0.606 0.000) 0.700 39.224 ( -0.095 -0.165 0.000) 0.191 61.950 ( -6.196 -10.732 0.000) 12.392 ======================= Grid point 955 (160/162) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.198 ( 2.798 7.269 0.617) 7.813 3.553 ( -2.095 -2.172 -1.269) 3.274 4.152 ( 4.338 22.551 0.469) 22.969 4.648 ( 0.995 11.205 0.799) 11.277 5.569 ( 0.276 1.149 -0.220) 1.202 5.710 ( 5.332 -5.534 -0.472) 7.699 6.325 ( 1.492 3.427 -0.337) 3.752 6.510 ( -1.273 -2.906 0.704) 3.250 7.126 ( -2.339 9.300 -3.344) 10.156 7.300 ( 10.589 1.974 1.042) 10.822 7.825 ( -8.434 -11.316 2.122) 14.272 11.375 ( 2.386 6.659 -0.916) 7.133 11.559 ( -3.208 -5.318 0.009) 6.210 12.140 ( -4.424 -14.203 0.557) 14.887 15.420 ( 2.205 7.999 -0.055) 8.298 16.661 ( -3.695 2.485 -0.618) 4.496 16.939 ( 2.879 -6.098 0.683) 6.779 19.124 ( 0.175 3.325 -0.004) 3.329 19.312 ( 0.341 -2.225 0.031) 2.251 39.220 ( 0.128 -0.687 -0.004) 0.699 61.794 ( -3.059 -5.028 0.012) 5.886 ======================= Grid point 957 (161/162) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.268 ( -3.017 5.225 0.000) 6.033 3.515 ( 1.245 -2.157 0.000) 2.491 4.309 ( -10.467 18.130 -0.000) 20.934 4.712 ( -5.178 8.969 0.000) 10.356 5.572 ( 0.788 -1.365 -0.000) 1.576 5.730 ( 5.385 -9.327 0.000) 10.769 6.361 ( -1.191 2.063 -0.000) 2.382 6.477 ( 1.190 -2.061 0.000) 2.380 7.141 ( -4.380 7.587 0.000) 8.761 7.549 ( 4.936 -8.550 -0.000) 9.873 7.559 ( -0.574 0.994 0.000) 1.147 11.451 ( -4.155 7.197 0.000) 8.310 11.502 ( 1.129 -1.956 0.000) 2.259 12.012 ( 6.657 -11.530 0.000) 13.314 15.482 ( -3.109 5.384 0.000) 6.217 16.639 ( -2.601 4.506 0.000) 5.203 16.934 ( 4.221 -7.310 0.000) 8.441 19.144 ( -1.873 3.244 0.000) 3.746 19.302 ( 1.593 -2.759 0.000) 3.185 39.217 ( 0.435 -0.753 0.000) 0.870 61.744 ( 0.846 -1.465 0.000) 1.691 ======================= Grid point 989 (162/162) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.334 ( 3.517 6.091 0.000) 7.034 3.475 ( -2.762 -4.785 0.000) 5.525 4.516 ( 6.701 11.607 -0.000) 13.403 4.806 ( 2.492 4.316 0.000) 4.984 5.576 ( -0.466 -0.807 0.000) 0.932 5.592 ( -2.362 -4.091 -0.000) 4.724 6.385 ( 1.531 2.651 -0.000) 3.061 6.452 ( -1.558 -2.698 0.000) 3.116 7.298 ( 2.233 3.868 0.000) 4.466 7.347 ( 3.581 6.202 0.000) 7.162 7.604 ( -5.892 -10.206 0.000) 11.785 11.481 ( -0.965 -1.672 0.000) 1.930 11.558 ( 5.827 10.093 0.000) 11.655 11.863 ( -7.397 -12.813 0.000) 14.795 15.537 ( 1.902 3.294 0.000) 3.804 16.715 ( 1.649 2.856 0.000) 3.298 16.829 ( -2.632 -4.559 0.000) 5.264 19.188 ( 1.683 2.915 0.000) 3.365 19.263 ( -1.463 -2.534 0.000) 2.926 39.209 ( -0.175 -0.302 0.000) 0.349 61.730 ( -0.914 -1.583 0.000) 1.828 =================== 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 3/32256 10.0 2705.506 2705.506 413.166 0.000 -0.000 0.000 3/32256 20.0 1210.086 1210.086 356.002 0.000 -0.000 0.000 3/32256 30.0 559.998 559.998 205.859 0.000 -0.000 0.000 3/32256 40.0 279.168 279.168 110.100 0.000 -0.000 -0.000 3/32256 50.0 160.618 160.618 66.017 0.000 -0.000 -0.000 3/32256 60.0 105.417 105.417 44.689 0.000 -0.000 -0.000 3/32256 70.0 76.300 76.300 33.079 0.000 -0.000 -0.000 3/32256 80.0 59.132 59.132 26.043 0.000 -0.000 -0.000 3/32256 90.0 48.069 48.069 21.406 0.000 -0.000 -0.000 3/32256 100.0 40.454 40.454 18.150 0.000 -0.000 -0.000 3/32256 110.0 35.002 35.002 15.749 0.000 -0.000 -0.000 3/32256 120.0 31.131 31.131 13.910 0.000 -0.000 -0.000 3/32256 130.0 28.717 28.717 12.459 0.000 -0.000 -0.000 3/32256 140.0 28.006 28.006 11.286 0.000 -0.000 -0.000 3/32256 150.0 29.568 29.568 10.318 0.000 -0.000 0.000 3/32256 160.0 34.248 34.248 9.506 0.000 -0.000 0.000 3/32256 170.0 43.097 43.097 8.816 0.000 -0.000 0.000 3/32256 180.0 57.286 57.286 8.222 0.000 -0.000 0.000 3/32256 190.0 78.020 78.020 7.704 0.000 -0.000 0.000 3/32256 200.0 106.444 106.444 7.250 0.000 -0.000 0.000 3/32256 210.0 143.582 143.582 6.849 0.000 -0.000 0.000 3/32256 220.0 190.275 190.275 6.490 0.000 -0.000 0.000 3/32256 230.0 247.153 247.153 6.169 0.000 -0.000 0.000 3/32256 240.0 314.619 314.619 5.879 0.000 -0.000 0.000 3/32256 250.0 392.851 392.851 5.616 0.000 -0.000 0.000 3/32256 260.0 481.811 481.811 5.376 0.000 -0.000 0.000 3/32256 270.0 581.275 581.275 5.156 0.000 -0.000 0.000 3/32256 280.0 690.852 690.852 4.955 0.000 -0.000 0.000 3/32256 290.0 810.015 810.015 4.769 0.000 -0.000 0.000 3/32256 300.0 938.133 938.133 4.597 0.000 -0.000 0.000 3/32256 310.0 1074.496 1074.496 4.438 0.000 -0.000 0.000 3/32256 320.0 1218.342 1218.342 4.290 0.000 -0.000 0.000 3/32256 330.0 1368.878 1368.878 4.151 0.000 -0.000 0.000 3/32256 340.0 1525.301 1525.301 4.022 0.000 -0.000 0.000 3/32256 350.0 1686.812 1686.812 3.902 0.000 -0.000 0.000 3/32256 360.0 1852.634 1852.634 3.788 0.000 -0.000 0.000 3/32256 370.0 2022.015 2022.015 3.682 0.000 -0.000 0.000 3/32256 380.0 2194.240 2194.240 3.581 0.000 -0.000 0.000 3/32256 390.0 2368.637 2368.637 3.487 0.000 -0.000 0.000 3/32256 400.0 2544.579 2544.579 3.398 0.000 -0.000 0.000 3/32256 410.0 2721.483 2721.483 3.313 0.000 -0.000 0.000 3/32256 420.0 2898.819 2898.819 3.233 0.000 -0.000 0.000 3/32256 430.0 3076.100 3076.100 3.157 0.000 -0.000 0.000 3/32256 440.0 3252.888 3252.888 3.086 0.000 -0.000 0.000 3/32256 450.0 3428.790 3428.790 3.017 0.000 -0.000 0.000 3/32256 460.0 3603.454 3603.454 2.952 0.000 -0.000 0.000 3/32256 470.0 3776.571 3776.571 2.890 0.000 -0.000 0.000 3/32256 480.0 3947.868 3947.868 2.831 0.000 -0.000 0.000 3/32256 490.0 4117.107 4117.107 2.775 0.000 -0.000 0.000 3/32256 500.0 4284.085 4284.085 2.721 0.000 -0.000 0.000 3/32256 510.0 4448.625 4448.625 2.669 0.000 -0.000 0.000 3/32256 520.0 4610.582 4610.582 2.620 0.000 -0.000 0.000 3/32256 530.0 4769.833 4769.833 2.573 0.000 -0.000 0.000 3/32256 540.0 4926.278 4926.278 2.527 0.000 -0.000 0.000 3/32256 550.0 5079.837 5079.837 2.484 0.000 -0.000 0.000 3/32256 560.0 5230.450 5230.450 2.442 0.000 -0.000 0.000 3/32256 570.0 5378.072 5378.072 2.402 0.000 -0.000 0.000 3/32256 580.0 5522.674 5522.674 2.363 0.000 -0.000 0.000 3/32256 590.0 5664.237 5664.237 2.326 0.000 -0.000 0.000 3/32256 600.0 5802.756 5802.756 2.291 0.000 -0.000 0.000 3/32256 610.0 5938.236 5938.236 2.256 0.000 -0.000 0.000 3/32256 620.0 6070.690 6070.690 2.223 0.000 -0.000 0.000 3/32256 630.0 6200.139 6200.139 2.191 0.000 -0.000 0.000 3/32256 640.0 6326.610 6326.610 2.159 0.000 -0.000 0.000 3/32256 650.0 6450.138 6450.138 2.129 0.000 -0.000 0.000 3/32256 660.0 6570.759 6570.759 2.100 0.000 -0.000 0.000 3/32256 670.0 6688.517 6688.517 2.072 0.000 -0.000 0.000 3/32256 680.0 6803.458 6803.458 2.045 0.000 -0.000 0.000 3/32256 690.0 6915.630 6915.630 2.019 0.000 -0.000 0.000 3/32256 700.0 7025.084 7025.084 1.993 0.000 -0.000 0.000 3/32256 710.0 7131.873 7131.873 1.968 0.000 -0.000 0.000 3/32256 720.0 7236.052 7236.052 1.944 0.000 -0.000 0.000 3/32256 730.0 7337.675 7337.675 1.921 0.000 -0.000 0.000 3/32256 740.0 7436.801 7436.801 1.898 0.000 -0.000 0.000 3/32256 750.0 7533.484 7533.484 1.876 0.000 -0.000 0.000 3/32256 760.0 7627.782 7627.782 1.854 0.000 -0.000 0.000 3/32256 770.0 7719.752 7719.752 1.833 0.000 -0.000 0.000 3/32256 780.0 7809.450 7809.450 1.813 0.000 -0.000 0.000 3/32256 790.0 7896.933 7896.933 1.793 0.000 -0.000 0.000 3/32256 800.0 7982.257 7982.257 1.773 0.000 -0.000 0.000 3/32256 810.0 8065.476 8065.476 1.755 0.000 -0.000 0.000 3/32256 820.0 8146.646 8146.646 1.736 0.000 -0.000 0.000 3/32256 830.0 8225.819 8225.819 1.718 0.000 -0.000 0.000 3/32256 840.0 8303.048 8303.048 1.700 0.000 -0.000 0.000 3/32256 850.0 8378.386 8378.386 1.683 0.000 -0.000 0.000 3/32256 860.0 8451.882 8451.882 1.667 0.000 -0.000 0.000 3/32256 870.0 8523.587 8523.587 1.650 0.000 -0.000 0.000 3/32256 880.0 8593.550 8593.550 1.634 0.000 -0.000 0.000 3/32256 890.0 8661.817 8661.817 1.618 0.000 -0.000 0.000 3/32256 900.0 8728.435 8728.435 1.603 0.000 -0.000 0.000 3/32256 910.0 8793.449 8793.449 1.588 0.000 -0.000 0.000 3/32256 920.0 8856.904 8856.904 1.573 0.000 -0.000 0.000 3/32256 930.0 8918.842 8918.842 1.559 0.000 -0.000 0.000 3/32256 940.0 8979.306 8979.306 1.545 0.000 -0.000 0.000 3/32256 950.0 9038.336 9038.336 1.531 0.000 -0.000 0.000 3/32256 960.0 9095.973 9095.973 1.517 0.000 -0.000 0.000 3/32256 970.0 9152.253 9152.253 1.504 0.000 -0.000 0.000 3/32256 980.0 9207.217 9207.217 1.491 0.000 -0.000 0.000 3/32256 990.0 9260.898 9260.898 1.478 0.000 -0.000 0.000 3/32256 1000.0 9313.334 9313.334 1.466 0.000 -0.000 0.000 3/32256 Thermal conductivity related properties were written into "kappa-m16166.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:54:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|