----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:25:48]------------------------- Compiled with OpenMP support (max 48 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.786349394999999 2.786349394999999 5.657824205000000 b 2.786349394999999 -2.786349394999999 5.657824205000000 c 2.786349394999999 2.786349394999999 -5.657824205000000 Atomic positions (fractional): *1 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 2 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 *3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 *5 Se 0.74692590057240 0.74692590057240 0.00000000000000 78.960 6 Se 0.49692590057240 0.99692590057240 0.50000000000000 78.960 7 Se 0.25307409942760 0.25307409942760 0.00000000000000 78.960 8 Se 0.00307409942760 0.50307409942760 0.50000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.572698789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.572698789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.315648410000000 Atomic positions (fractional): *1 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 1 2 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 2 3 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 1 4 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 2 *5 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 6 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 4 7 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 8 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 4 *9 Se 0.50000000000000 0.50000000000000 0.24692590057240 78.960 > 5 10 Se 0.50000000000000 0.00000000000000 0.49692590057240 78.960 > 6 11 Se 0.00000000000000 0.00000000000000 0.25307409942760 78.960 > 7 12 Se 0.50000000000000 0.00000000000000 0.00307409942760 78.960 > 8 13 Se 0.00000000000000 0.00000000000000 0.74692590057240 78.960 > 5 14 Se 0.00000000000000 0.50000000000000 0.99692590057240 78.960 > 6 15 Se 0.50000000000000 0.50000000000000 0.75307409942760 78.960 > 7 16 Se 0.00000000000000 0.50000000000000 0.50307409942760 78.960 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.718096369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.718096369999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.315648410000000 Atomic positions (fractional): *1 Er 0.16666666666667 0.00000000000000 0.25000000000000 167.259 > 1 2 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 1 3 Er 0.83333333333333 0.00000000000000 0.25000000000000 167.259 > 1 4 Er 0.16666666666667 0.33333333333333 0.25000000000000 167.259 > 1 5 Er 0.50000000000000 0.33333333333333 0.25000000000000 167.259 > 1 6 Er 0.83333333333333 0.33333333333333 0.25000000000000 167.259 > 1 7 Er 0.16666666666667 0.66666666666667 0.25000000000000 167.259 > 1 8 Er 0.50000000000000 0.66666666666667 0.25000000000000 167.259 > 1 9 Er 0.83333333333333 0.66666666666667 0.25000000000000 167.259 > 1 10 Er 0.16666666666667 0.16666666666667 0.00000000000000 167.259 > 2 11 Er 0.50000000000000 0.16666666666667 0.00000000000000 167.259 > 2 12 Er 0.83333333333333 0.16666666666667 0.00000000000000 167.259 > 2 13 Er 0.16666666666667 0.50000000000000 0.00000000000000 167.259 > 2 14 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 2 15 Er 0.83333333333333 0.50000000000000 0.00000000000000 167.259 > 2 16 Er 0.16666666666667 0.83333333333333 0.00000000000000 167.259 > 2 17 Er 0.50000000000000 0.83333333333333 0.00000000000000 167.259 > 2 18 Er 0.83333333333333 0.83333333333333 0.00000000000000 167.259 > 2 19 Er 0.00000000000000 0.16666666666667 0.75000000000000 167.259 > 1 20 Er 0.33333333333333 0.16666666666667 0.75000000000000 167.259 > 1 21 Er 0.66666666666667 0.16666666666667 0.75000000000000 167.259 > 1 22 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 1 23 Er 0.33333333333333 0.50000000000000 0.75000000000000 167.259 > 1 24 Er 0.66666666666667 0.50000000000000 0.75000000000000 167.259 > 1 25 Er 0.00000000000000 0.83333333333333 0.75000000000000 167.259 > 1 26 Er 0.33333333333333 0.83333333333333 0.75000000000000 167.259 > 1 27 Er 0.66666666666667 0.83333333333333 0.75000000000000 167.259 > 1 28 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 2 29 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 2 30 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 2 31 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 2 32 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 2 33 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 2 34 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 2 35 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 2 36 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 2 *37 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 38 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 3 39 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 3 40 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 3 41 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 3 42 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 3 43 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 3 44 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 3 45 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 3 46 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 4 47 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 4 48 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 4 49 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 4 50 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 4 51 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 4 52 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 4 53 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 4 54 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 4 55 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 3 56 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 3 57 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 3 58 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 3 59 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 60 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 3 61 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 3 62 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 3 63 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 3 64 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 4 65 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 4 66 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 4 67 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 4 68 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 4 69 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 4 70 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 4 71 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 4 72 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 4 *73 Se 0.16666666666667 0.16666666666667 0.24692590057240 78.960 > 5 74 Se 0.50000000000000 0.16666666666667 0.24692590057240 78.960 > 5 75 Se 0.83333333333333 0.16666666666667 0.24692590057240 78.960 > 5 76 Se 0.16666666666667 0.50000000000000 0.24692590057240 78.960 > 5 77 Se 0.50000000000000 0.50000000000000 0.24692590057240 78.960 > 5 78 Se 0.83333333333333 0.50000000000000 0.24692590057240 78.960 > 5 79 Se 0.16666666666667 0.83333333333333 0.24692590057240 78.960 > 5 80 Se 0.50000000000000 0.83333333333333 0.24692590057240 78.960 > 5 81 Se 0.83333333333333 0.83333333333333 0.24692590057240 78.960 > 5 82 Se 0.16666666666667 0.00000000000000 0.49692590057240 78.960 > 6 83 Se 0.50000000000000 0.00000000000000 0.49692590057240 78.960 > 6 84 Se 0.83333333333333 0.00000000000000 0.49692590057240 78.960 > 6 85 Se 0.16666666666667 0.33333333333333 0.49692590057240 78.960 > 6 86 Se 0.50000000000000 0.33333333333333 0.49692590057240 78.960 > 6 87 Se 0.83333333333333 0.33333333333333 0.49692590057240 78.960 > 6 88 Se 0.16666666666667 0.66666666666667 0.49692590057240 78.960 > 6 89 Se 0.50000000000000 0.66666666666667 0.49692590057240 78.960 > 6 90 Se 0.83333333333333 0.66666666666667 0.49692590057240 78.960 > 6 91 Se 0.00000000000000 0.00000000000000 0.25307409942760 78.960 > 7 92 Se 0.33333333333333 0.00000000000000 0.25307409942760 78.960 > 7 93 Se 0.66666666666667 0.00000000000000 0.25307409942760 78.960 > 7 94 Se 0.00000000000000 0.33333333333333 0.25307409942760 78.960 > 7 95 Se 0.33333333333333 0.33333333333333 0.25307409942760 78.960 > 7 96 Se 0.66666666666667 0.33333333333333 0.25307409942760 78.960 > 7 97 Se 0.00000000000000 0.66666666666667 0.25307409942760 78.960 > 7 98 Se 0.33333333333333 0.66666666666667 0.25307409942760 78.960 > 7 99 Se 0.66666666666667 0.66666666666667 0.25307409942760 78.960 > 7 100 Se 0.16666666666667 0.00000000000000 0.00307409942760 78.960 > 8 101 Se 0.50000000000000 0.00000000000000 0.00307409942760 78.960 > 8 102 Se 0.83333333333333 0.00000000000000 0.00307409942760 78.960 > 8 103 Se 0.16666666666667 0.33333333333333 0.00307409942760 78.960 > 8 104 Se 0.50000000000000 0.33333333333333 0.00307409942760 78.960 > 8 105 Se 0.83333333333333 0.33333333333333 0.00307409942760 78.960 > 8 106 Se 0.16666666666667 0.66666666666667 0.00307409942760 78.960 > 8 107 Se 0.50000000000000 0.66666666666667 0.00307409942760 78.960 > 8 108 Se 0.83333333333333 0.66666666666667 0.00307409942760 78.960 > 8 109 Se 0.00000000000000 0.00000000000000 0.74692590057240 78.960 > 5 110 Se 0.33333333333333 0.00000000000000 0.74692590057240 78.960 > 5 111 Se 0.66666666666667 0.00000000000000 0.74692590057240 78.960 > 5 112 Se 0.00000000000000 0.33333333333333 0.74692590057240 78.960 > 5 113 Se 0.33333333333333 0.33333333333333 0.74692590057240 78.960 > 5 114 Se 0.66666666666667 0.33333333333333 0.74692590057240 78.960 > 5 115 Se 0.00000000000000 0.66666666666667 0.74692590057240 78.960 > 5 116 Se 0.33333333333333 0.66666666666667 0.74692590057240 78.960 > 5 117 Se 0.66666666666667 0.66666666666667 0.74692590057240 78.960 > 5 118 Se 0.00000000000000 0.16666666666667 0.99692590057240 78.960 > 6 119 Se 0.33333333333333 0.16666666666667 0.99692590057240 78.960 > 6 120 Se 0.66666666666667 0.16666666666667 0.99692590057240 78.960 > 6 121 Se 0.00000000000000 0.50000000000000 0.99692590057240 78.960 > 6 122 Se 0.33333333333333 0.50000000000000 0.99692590057240 78.960 > 6 123 Se 0.66666666666667 0.50000000000000 0.99692590057240 78.960 > 6 124 Se 0.00000000000000 0.83333333333333 0.99692590057240 78.960 > 6 125 Se 0.33333333333333 0.83333333333333 0.99692590057240 78.960 > 6 126 Se 0.66666666666667 0.83333333333333 0.99692590057240 78.960 > 6 127 Se 0.16666666666667 0.16666666666667 0.75307409942760 78.960 > 7 128 Se 0.50000000000000 0.16666666666667 0.75307409942760 78.960 > 7 129 Se 0.83333333333333 0.16666666666667 0.75307409942760 78.960 > 7 130 Se 0.16666666666667 0.50000000000000 0.75307409942760 78.960 > 7 131 Se 0.50000000000000 0.50000000000000 0.75307409942760 78.960 > 7 132 Se 0.83333333333333 0.50000000000000 0.75307409942760 78.960 > 7 133 Se 0.16666666666667 0.83333333333333 0.75307409942760 78.960 > 7 134 Se 0.50000000000000 0.83333333333333 0.75307409942760 78.960 > 7 135 Se 0.83333333333333 0.83333333333333 0.75307409942760 78.960 > 7 136 Se 0.00000000000000 0.16666666666667 0.50307409942760 78.960 > 8 137 Se 0.33333333333333 0.16666666666667 0.50307409942760 78.960 > 8 138 Se 0.66666666666667 0.16666666666667 0.50307409942760 78.960 > 8 139 Se 0.00000000000000 0.50000000000000 0.50307409942760 78.960 > 8 140 Se 0.33333333333333 0.50000000000000 0.50307409942760 78.960 > 8 141 Se 0.66666666666667 0.50000000000000 0.50307409942760 78.960 > 8 142 Se 0.00000000000000 0.83333333333333 0.50307409942760 78.960 > 8 143 Se 0.33333333333333 0.83333333333333 0.50307409942760 78.960 > 8 144 Se 0.66666666666667 0.83333333333333 0.50307409942760 78.960 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7393115 0.0000000 0.0000000 0.0000000 7.7393115 0.0000000 0.0000000 0.0000000 7.1234586 -------------------------- Born effective charges -------------------------- 1 Er 4.4687255 0.0000000 0.0000000 0.0000000 4.4687255 0.0000000 0.0000000 0.0000000 3.6068189 2 Er 4.4687255 0.0000000 0.0000000 0.0000000 4.4687255 0.0000000 0.0000000 0.0000000 3.6068189 3 Li 1.2008506 0.0000000 0.0000000 0.0000000 1.2008506 0.0000000 0.0000000 0.0000000 1.3439970 4 Li 1.2008506 0.0000000 0.0000000 0.0000000 1.2008506 0.0000000 0.0000000 0.0000000 1.3439970 5 Se -1.7461812 0.0000000 0.0000000 0.0000000 -3.9233948 0.0000000 0.0000000 0.0000000 -2.4754080 6 Se -3.9233948 0.0000000 0.0000000 0.0000000 -1.7461812 0.0000000 0.0000000 0.0000000 -2.4754080 7 Se -3.9233948 0.0000000 0.0000000 0.0000000 -1.7461812 0.0000000 0.0000000 0.0000000 -2.4754080 8 Se -1.7461812 0.0000000 0.0000000 0.0000000 -3.9233948 0.0000000 0.0000000 0.0000000 -2.4754080 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 80 / 80 - Time: 0.327 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.339 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), 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 09:25:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:25:55]------------------------- Compiled with OpenMP support (max 48 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.786349394999999 2.786349394999999 5.657824205000000 b 2.786349394999999 -2.786349394999999 5.657824205000000 c 2.786349394999999 2.786349394999999 -5.657824205000000 Atomic positions (fractional): 1 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 2 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 5 Se 0.74692590057240 0.74692590057240 0.00000000000000 78.960 6 Se 0.49692590057240 0.99692590057240 0.50000000000000 78.960 7 Se 0.25307409942760 0.25307409942760 0.00000000000000 78.960 8 Se 0.00307409942760 0.50307409942760 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.718096369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.718096369999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.315648410000000 Atomic positions (fractional): 1 Er 0.16666666666667 0.00000000000000 0.25000000000000 167.259 > 1 2 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 1 3 Er 0.83333333333333 0.00000000000000 0.25000000000000 167.259 > 1 4 Er 0.16666666666667 0.33333333333333 0.25000000000000 167.259 > 1 5 Er 0.50000000000000 0.33333333333333 0.25000000000000 167.259 > 1 6 Er 0.83333333333333 0.33333333333333 0.25000000000000 167.259 > 1 7 Er 0.16666666666667 0.66666666666667 0.25000000000000 167.259 > 1 8 Er 0.50000000000000 0.66666666666667 0.25000000000000 167.259 > 1 9 Er 0.83333333333333 0.66666666666667 0.25000000000000 167.259 > 1 10 Er 0.16666666666667 0.16666666666667 0.00000000000000 167.259 > 10 11 Er 0.50000000000000 0.16666666666667 0.00000000000000 167.259 > 10 12 Er 0.83333333333333 0.16666666666667 0.00000000000000 167.259 > 10 13 Er 0.16666666666667 0.50000000000000 0.00000000000000 167.259 > 10 14 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 10 15 Er 0.83333333333333 0.50000000000000 0.00000000000000 167.259 > 10 16 Er 0.16666666666667 0.83333333333333 0.00000000000000 167.259 > 10 17 Er 0.50000000000000 0.83333333333333 0.00000000000000 167.259 > 10 18 Er 0.83333333333333 0.83333333333333 0.00000000000000 167.259 > 10 19 Er 0.00000000000000 0.16666666666667 0.75000000000000 167.259 > 1 20 Er 0.33333333333333 0.16666666666667 0.75000000000000 167.259 > 1 21 Er 0.66666666666667 0.16666666666667 0.75000000000000 167.259 > 1 22 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 1 23 Er 0.33333333333333 0.50000000000000 0.75000000000000 167.259 > 1 24 Er 0.66666666666667 0.50000000000000 0.75000000000000 167.259 > 1 25 Er 0.00000000000000 0.83333333333333 0.75000000000000 167.259 > 1 26 Er 0.33333333333333 0.83333333333333 0.75000000000000 167.259 > 1 27 Er 0.66666666666667 0.83333333333333 0.75000000000000 167.259 > 1 28 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 10 29 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 10 30 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 10 31 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 10 32 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 10 33 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 10 34 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 10 35 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 10 36 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 10 37 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 37 38 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 37 39 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 37 40 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 37 41 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 37 42 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 37 43 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 37 44 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 37 45 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 37 46 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 46 47 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 46 48 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 46 49 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 46 50 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 46 51 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 46 52 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 46 53 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 46 54 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 46 55 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 37 56 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 37 57 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 37 58 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 37 59 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 37 60 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 37 61 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 37 62 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 37 63 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 37 64 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 46 65 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 46 66 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 46 67 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 46 68 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 46 69 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 46 70 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 46 71 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 46 72 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 46 73 Se 0.16666666666667 0.16666666666667 0.24692590057240 78.960 > 73 74 Se 0.50000000000000 0.16666666666667 0.24692590057240 78.960 > 73 75 Se 0.83333333333333 0.16666666666667 0.24692590057240 78.960 > 73 76 Se 0.16666666666667 0.50000000000000 0.24692590057240 78.960 > 73 77 Se 0.50000000000000 0.50000000000000 0.24692590057240 78.960 > 73 78 Se 0.83333333333333 0.50000000000000 0.24692590057240 78.960 > 73 79 Se 0.16666666666667 0.83333333333333 0.24692590057240 78.960 > 73 80 Se 0.50000000000000 0.83333333333333 0.24692590057240 78.960 > 73 81 Se 0.83333333333333 0.83333333333333 0.24692590057240 78.960 > 73 82 Se 0.16666666666667 0.00000000000000 0.49692590057240 78.960 > 82 83 Se 0.50000000000000 0.00000000000000 0.49692590057240 78.960 > 82 84 Se 0.83333333333333 0.00000000000000 0.49692590057240 78.960 > 82 85 Se 0.16666666666667 0.33333333333333 0.49692590057240 78.960 > 82 86 Se 0.50000000000000 0.33333333333333 0.49692590057240 78.960 > 82 87 Se 0.83333333333333 0.33333333333333 0.49692590057240 78.960 > 82 88 Se 0.16666666666667 0.66666666666667 0.49692590057240 78.960 > 82 89 Se 0.50000000000000 0.66666666666667 0.49692590057240 78.960 > 82 90 Se 0.83333333333333 0.66666666666667 0.49692590057240 78.960 > 82 91 Se 0.00000000000000 0.00000000000000 0.25307409942760 78.960 > 91 92 Se 0.33333333333333 0.00000000000000 0.25307409942760 78.960 > 91 93 Se 0.66666666666667 0.00000000000000 0.25307409942760 78.960 > 91 94 Se 0.00000000000000 0.33333333333333 0.25307409942760 78.960 > 91 95 Se 0.33333333333333 0.33333333333333 0.25307409942760 78.960 > 91 96 Se 0.66666666666667 0.33333333333333 0.25307409942760 78.960 > 91 97 Se 0.00000000000000 0.66666666666667 0.25307409942760 78.960 > 91 98 Se 0.33333333333333 0.66666666666667 0.25307409942760 78.960 > 91 99 Se 0.66666666666667 0.66666666666667 0.25307409942760 78.960 > 91 100 Se 0.16666666666667 0.00000000000000 0.00307409942760 78.960 > 100 101 Se 0.50000000000000 0.00000000000000 0.00307409942760 78.960 > 100 102 Se 0.83333333333333 0.00000000000000 0.00307409942760 78.960 > 100 103 Se 0.16666666666667 0.33333333333333 0.00307409942760 78.960 > 100 104 Se 0.50000000000000 0.33333333333333 0.00307409942760 78.960 > 100 105 Se 0.83333333333333 0.33333333333333 0.00307409942760 78.960 > 100 106 Se 0.16666666666667 0.66666666666667 0.00307409942760 78.960 > 100 107 Se 0.50000000000000 0.66666666666667 0.00307409942760 78.960 > 100 108 Se 0.83333333333333 0.66666666666667 0.00307409942760 78.960 > 100 109 Se 0.00000000000000 0.00000000000000 0.74692590057240 78.960 > 73 110 Se 0.33333333333333 0.00000000000000 0.74692590057240 78.960 > 73 111 Se 0.66666666666667 0.00000000000000 0.74692590057240 78.960 > 73 112 Se 0.00000000000000 0.33333333333333 0.74692590057240 78.960 > 73 113 Se 0.33333333333333 0.33333333333333 0.74692590057240 78.960 > 73 114 Se 0.66666666666667 0.33333333333333 0.74692590057240 78.960 > 73 115 Se 0.00000000000000 0.66666666666667 0.74692590057240 78.960 > 73 116 Se 0.33333333333333 0.66666666666667 0.74692590057240 78.960 > 73 117 Se 0.66666666666667 0.66666666666667 0.74692590057240 78.960 > 73 118 Se 0.00000000000000 0.16666666666667 0.99692590057240 78.960 > 82 119 Se 0.33333333333333 0.16666666666667 0.99692590057240 78.960 > 82 120 Se 0.66666666666667 0.16666666666667 0.99692590057240 78.960 > 82 121 Se 0.00000000000000 0.50000000000000 0.99692590057240 78.960 > 82 122 Se 0.33333333333333 0.50000000000000 0.99692590057240 78.960 > 82 123 Se 0.66666666666667 0.50000000000000 0.99692590057240 78.960 > 82 124 Se 0.00000000000000 0.83333333333333 0.99692590057240 78.960 > 82 125 Se 0.33333333333333 0.83333333333333 0.99692590057240 78.960 > 82 126 Se 0.66666666666667 0.83333333333333 0.99692590057240 78.960 > 82 127 Se 0.16666666666667 0.16666666666667 0.75307409942760 78.960 > 91 128 Se 0.50000000000000 0.16666666666667 0.75307409942760 78.960 > 91 129 Se 0.83333333333333 0.16666666666667 0.75307409942760 78.960 > 91 130 Se 0.16666666666667 0.50000000000000 0.75307409942760 78.960 > 91 131 Se 0.50000000000000 0.50000000000000 0.75307409942760 78.960 > 91 132 Se 0.83333333333333 0.50000000000000 0.75307409942760 78.960 > 91 133 Se 0.16666666666667 0.83333333333333 0.75307409942760 78.960 > 91 134 Se 0.50000000000000 0.83333333333333 0.75307409942760 78.960 > 91 135 Se 0.83333333333333 0.83333333333333 0.75307409942760 78.960 > 91 136 Se 0.00000000000000 0.16666666666667 0.50307409942760 78.960 > 100 137 Se 0.33333333333333 0.16666666666667 0.50307409942760 78.960 > 100 138 Se 0.66666666666667 0.16666666666667 0.50307409942760 78.960 > 100 139 Se 0.00000000000000 0.50000000000000 0.50307409942760 78.960 > 100 140 Se 0.33333333333333 0.50000000000000 0.50307409942760 78.960 > 100 141 Se 0.66666666666667 0.50000000000000 0.50307409942760 78.960 > 100 142 Se 0.00000000000000 0.83333333333333 0.50307409942760 78.960 > 100 143 Se 0.33333333333333 0.83333333333333 0.50307409942760 78.960 > 100 144 Se 0.66666666666667 0.83333333333333 0.50307409942760 78.960 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7393115 0.0000000 0.0000000 0.0000000 7.7393115 0.0000000 0.0000000 0.0000000 7.1234586 -------------------------- Born effective charges -------------------------- 1 Er 4.4687255 0.0000000 0.0000000 0.0000000 4.4687255 0.0000000 0.0000000 0.0000000 3.6068189 2 Er 4.4687255 0.0000000 0.0000000 0.0000000 4.4687255 0.0000000 0.0000000 0.0000000 3.6068189 3 Li 1.2008506 0.0000000 0.0000000 0.0000000 1.2008506 0.0000000 0.0000000 0.0000000 1.3439970 4 Li 1.2008506 0.0000000 0.0000000 0.0000000 1.2008506 0.0000000 0.0000000 0.0000000 1.3439970 5 Se -1.7461812 0.0000000 0.0000000 0.0000000 -3.9233948 0.0000000 0.0000000 0.0000000 -2.4754080 6 Se -3.9233948 0.0000000 0.0000000 0.0000000 -1.7461812 0.0000000 0.0000000 0.0000000 -2.4754080 7 Se -3.9233948 0.0000000 0.0000000 0.0000000 -1.7461812 0.0000000 0.0000000 0.0000000 -2.4754080 8 Se -1.7461812 0.0000000 0.0000000 0.0000000 -3.9233948 0.0000000 0.0000000 0.0000000 -2.4754080 ---------------------------------------------------------------------------- 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[ 37, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (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 09:26:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:05]------------------------- Compiled with OpenMP support (max 48 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.786349394999999 2.786349394999999 5.657824205000000 b 2.786349394999999 -2.786349394999999 5.657824205000000 c 2.786349394999999 2.786349394999999 -5.657824205000000 Atomic positions (fractional): 1 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 2 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 5 Se 0.74692590057240 0.74692590057240 0.00000000000000 78.960 6 Se 0.49692590057240 0.99692590057240 0.50000000000000 78.960 7 Se 0.25307409942760 0.25307409942760 0.00000000000000 78.960 8 Se 0.00307409942760 0.50307409942760 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.718096369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.718096369999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.315648410000000 Atomic positions (fractional): 1 Er 0.16666666666667 0.00000000000000 0.25000000000000 167.259 > 1 2 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 1 3 Er 0.83333333333333 0.00000000000000 0.25000000000000 167.259 > 1 4 Er 0.16666666666667 0.33333333333333 0.25000000000000 167.259 > 1 5 Er 0.50000000000000 0.33333333333333 0.25000000000000 167.259 > 1 6 Er 0.83333333333333 0.33333333333333 0.25000000000000 167.259 > 1 7 Er 0.16666666666667 0.66666666666667 0.25000000000000 167.259 > 1 8 Er 0.50000000000000 0.66666666666667 0.25000000000000 167.259 > 1 9 Er 0.83333333333333 0.66666666666667 0.25000000000000 167.259 > 1 10 Er 0.16666666666667 0.16666666666667 0.00000000000000 167.259 > 10 11 Er 0.50000000000000 0.16666666666667 0.00000000000000 167.259 > 10 12 Er 0.83333333333333 0.16666666666667 0.00000000000000 167.259 > 10 13 Er 0.16666666666667 0.50000000000000 0.00000000000000 167.259 > 10 14 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 10 15 Er 0.83333333333333 0.50000000000000 0.00000000000000 167.259 > 10 16 Er 0.16666666666667 0.83333333333333 0.00000000000000 167.259 > 10 17 Er 0.50000000000000 0.83333333333333 0.00000000000000 167.259 > 10 18 Er 0.83333333333333 0.83333333333333 0.00000000000000 167.259 > 10 19 Er 0.00000000000000 0.16666666666667 0.75000000000000 167.259 > 1 20 Er 0.33333333333333 0.16666666666667 0.75000000000000 167.259 > 1 21 Er 0.66666666666667 0.16666666666667 0.75000000000000 167.259 > 1 22 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 1 23 Er 0.33333333333333 0.50000000000000 0.75000000000000 167.259 > 1 24 Er 0.66666666666667 0.50000000000000 0.75000000000000 167.259 > 1 25 Er 0.00000000000000 0.83333333333333 0.75000000000000 167.259 > 1 26 Er 0.33333333333333 0.83333333333333 0.75000000000000 167.259 > 1 27 Er 0.66666666666667 0.83333333333333 0.75000000000000 167.259 > 1 28 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 10 29 Er 0.33333333333333 0.00000000000000 0.50000000000000 167.259 > 10 30 Er 0.66666666666667 0.00000000000000 0.50000000000000 167.259 > 10 31 Er 0.00000000000000 0.33333333333333 0.50000000000000 167.259 > 10 32 Er 0.33333333333333 0.33333333333333 0.50000000000000 167.259 > 10 33 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 10 34 Er 0.00000000000000 0.66666666666667 0.50000000000000 167.259 > 10 35 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 10 36 Er 0.66666666666667 0.66666666666667 0.50000000000000 167.259 > 10 37 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 37 38 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 37 39 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 37 40 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 37 41 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 37 42 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 37 43 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 37 44 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 37 45 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 37 46 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 46 47 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 46 48 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 46 49 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 46 50 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 46 51 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 46 52 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 46 53 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 46 54 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 46 55 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 37 56 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 37 57 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 37 58 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 37 59 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 37 60 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 37 61 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 37 62 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 37 63 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 37 64 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 46 65 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 46 66 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 46 67 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 46 68 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 46 69 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 46 70 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 46 71 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 46 72 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 46 73 Se 0.16666666666667 0.16666666666667 0.24692590057240 78.960 > 73 74 Se 0.50000000000000 0.16666666666667 0.24692590057240 78.960 > 73 75 Se 0.83333333333333 0.16666666666667 0.24692590057240 78.960 > 73 76 Se 0.16666666666667 0.50000000000000 0.24692590057240 78.960 > 73 77 Se 0.50000000000000 0.50000000000000 0.24692590057240 78.960 > 73 78 Se 0.83333333333333 0.50000000000000 0.24692590057240 78.960 > 73 79 Se 0.16666666666667 0.83333333333333 0.24692590057240 78.960 > 73 80 Se 0.50000000000000 0.83333333333333 0.24692590057240 78.960 > 73 81 Se 0.83333333333333 0.83333333333333 0.24692590057240 78.960 > 73 82 Se 0.16666666666667 0.00000000000000 0.49692590057240 78.960 > 82 83 Se 0.50000000000000 0.00000000000000 0.49692590057240 78.960 > 82 84 Se 0.83333333333333 0.00000000000000 0.49692590057240 78.960 > 82 85 Se 0.16666666666667 0.33333333333333 0.49692590057240 78.960 > 82 86 Se 0.50000000000000 0.33333333333333 0.49692590057240 78.960 > 82 87 Se 0.83333333333333 0.33333333333333 0.49692590057240 78.960 > 82 88 Se 0.16666666666667 0.66666666666667 0.49692590057240 78.960 > 82 89 Se 0.50000000000000 0.66666666666667 0.49692590057240 78.960 > 82 90 Se 0.83333333333333 0.66666666666667 0.49692590057240 78.960 > 82 91 Se 0.00000000000000 0.00000000000000 0.25307409942760 78.960 > 91 92 Se 0.33333333333333 0.00000000000000 0.25307409942760 78.960 > 91 93 Se 0.66666666666667 0.00000000000000 0.25307409942760 78.960 > 91 94 Se 0.00000000000000 0.33333333333333 0.25307409942760 78.960 > 91 95 Se 0.33333333333333 0.33333333333333 0.25307409942760 78.960 > 91 96 Se 0.66666666666667 0.33333333333333 0.25307409942760 78.960 > 91 97 Se 0.00000000000000 0.66666666666667 0.25307409942760 78.960 > 91 98 Se 0.33333333333333 0.66666666666667 0.25307409942760 78.960 > 91 99 Se 0.66666666666667 0.66666666666667 0.25307409942760 78.960 > 91 100 Se 0.16666666666667 0.00000000000000 0.00307409942760 78.960 > 100 101 Se 0.50000000000000 0.00000000000000 0.00307409942760 78.960 > 100 102 Se 0.83333333333333 0.00000000000000 0.00307409942760 78.960 > 100 103 Se 0.16666666666667 0.33333333333333 0.00307409942760 78.960 > 100 104 Se 0.50000000000000 0.33333333333333 0.00307409942760 78.960 > 100 105 Se 0.83333333333333 0.33333333333333 0.00307409942760 78.960 > 100 106 Se 0.16666666666667 0.66666666666667 0.00307409942760 78.960 > 100 107 Se 0.50000000000000 0.66666666666667 0.00307409942760 78.960 > 100 108 Se 0.83333333333333 0.66666666666667 0.00307409942760 78.960 > 100 109 Se 0.00000000000000 0.00000000000000 0.74692590057240 78.960 > 73 110 Se 0.33333333333333 0.00000000000000 0.74692590057240 78.960 > 73 111 Se 0.66666666666667 0.00000000000000 0.74692590057240 78.960 > 73 112 Se 0.00000000000000 0.33333333333333 0.74692590057240 78.960 > 73 113 Se 0.33333333333333 0.33333333333333 0.74692590057240 78.960 > 73 114 Se 0.66666666666667 0.33333333333333 0.74692590057240 78.960 > 73 115 Se 0.00000000000000 0.66666666666667 0.74692590057240 78.960 > 73 116 Se 0.33333333333333 0.66666666666667 0.74692590057240 78.960 > 73 117 Se 0.66666666666667 0.66666666666667 0.74692590057240 78.960 > 73 118 Se 0.00000000000000 0.16666666666667 0.99692590057240 78.960 > 82 119 Se 0.33333333333333 0.16666666666667 0.99692590057240 78.960 > 82 120 Se 0.66666666666667 0.16666666666667 0.99692590057240 78.960 > 82 121 Se 0.00000000000000 0.50000000000000 0.99692590057240 78.960 > 82 122 Se 0.33333333333333 0.50000000000000 0.99692590057240 78.960 > 82 123 Se 0.66666666666667 0.50000000000000 0.99692590057240 78.960 > 82 124 Se 0.00000000000000 0.83333333333333 0.99692590057240 78.960 > 82 125 Se 0.33333333333333 0.83333333333333 0.99692590057240 78.960 > 82 126 Se 0.66666666666667 0.83333333333333 0.99692590057240 78.960 > 82 127 Se 0.16666666666667 0.16666666666667 0.75307409942760 78.960 > 91 128 Se 0.50000000000000 0.16666666666667 0.75307409942760 78.960 > 91 129 Se 0.83333333333333 0.16666666666667 0.75307409942760 78.960 > 91 130 Se 0.16666666666667 0.50000000000000 0.75307409942760 78.960 > 91 131 Se 0.50000000000000 0.50000000000000 0.75307409942760 78.960 > 91 132 Se 0.83333333333333 0.50000000000000 0.75307409942760 78.960 > 91 133 Se 0.16666666666667 0.83333333333333 0.75307409942760 78.960 > 91 134 Se 0.50000000000000 0.83333333333333 0.75307409942760 78.960 > 91 135 Se 0.83333333333333 0.83333333333333 0.75307409942760 78.960 > 91 136 Se 0.00000000000000 0.16666666666667 0.50307409942760 78.960 > 100 137 Se 0.33333333333333 0.16666666666667 0.50307409942760 78.960 > 100 138 Se 0.66666666666667 0.16666666666667 0.50307409942760 78.960 > 100 139 Se 0.00000000000000 0.50000000000000 0.50307409942760 78.960 > 100 140 Se 0.33333333333333 0.50000000000000 0.50307409942760 78.960 > 100 141 Se 0.66666666666667 0.50000000000000 0.50307409942760 78.960 > 100 142 Se 0.00000000000000 0.83333333333333 0.50307409942760 78.960 > 100 143 Se 0.33333333333333 0.83333333333333 0.50307409942760 78.960 > 100 144 Se 0.66666666666667 0.83333333333333 0.50307409942760 78.960 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.7393115 0.0000000 0.0000000 0.0000000 7.7393115 0.0000000 0.0000000 0.0000000 7.1234586 -------------------------- Born effective charges -------------------------- 1 Er 4.4687255 0.0000000 0.0000000 0.0000000 4.4687255 0.0000000 0.0000000 0.0000000 3.6068189 2 Er 4.4687255 0.0000000 0.0000000 0.0000000 4.4687255 0.0000000 0.0000000 0.0000000 3.6068189 3 Li 1.2008506 0.0000000 0.0000000 0.0000000 1.2008506 0.0000000 0.0000000 0.0000000 1.3439970 4 Li 1.2008506 0.0000000 0.0000000 0.0000000 1.2008506 0.0000000 0.0000000 0.0000000 1.3439970 5 Se -1.7461812 0.0000000 0.0000000 0.0000000 -3.9233948 0.0000000 0.0000000 0.0000000 -2.4754080 6 Se -3.9233948 0.0000000 0.0000000 0.0000000 -1.7461812 0.0000000 0.0000000 0.0000000 -2.4754080 7 Se -3.9233948 0.0000000 0.0000000 0.0000000 -1.7461812 0.0000000 0.0000000 0.0000000 -2.4754080 8 Se -1.7461812 0.0000000 0.0000000 0.0000000 -3.9233948 0.0000000 0.0000000 0.0000000 -2.4754080 ---------------------------------------------------------------------------- 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 ... Generalized regular grid: [ 1 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.74, Number of G-points: 297, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.853 ( -0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 -0.000 -0.000) 0.000 2.039 ( 0.000 0.000 -0.000) 0.000 2.106 ( 0.000 0.000 -0.000) 0.000 2.106 ( -0.000 0.000 0.000) 0.000 2.766 ( 0.000 -0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 -0.000 -0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.652 ( 0.000 0.000 -0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 -0.000) 0.000 5.189 ( 0.000 0.000 -0.000) 0.000 5.204 ( 0.000 0.000 0.000) 0.000 5.499 ( 0.000 0.000 0.000) 0.000 5.499 ( 0.000 0.000 -0.000) 0.000 5.881 ( -0.000 -0.000 0.000) 0.000 5.881 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 0.000 -0.000) 0.000 5.951 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 13.800 13.800 0.000) 19.517 0.807 ( 19.567 19.567 0.000) 27.672 1.182 ( 28.037 28.037 0.000) 39.650 2.028 ( 7.523 7.523 0.000) 10.639 2.100 ( 10.771 10.771 0.000) 15.232 2.138 ( 3.801 3.801 0.000) 5.376 2.193 ( 4.210 4.210 0.000) 5.954 2.343 ( 10.823 10.823 0.000) 15.306 2.532 ( 5.062 5.062 0.000) 7.159 2.776 ( 0.651 0.651 0.000) 0.920 4.175 ( 2.302 2.302 0.000) 3.255 4.344 ( -2.116 -2.116 0.000) 2.992 4.390 ( -2.576 -2.576 0.000) 3.643 4.658 ( 0.273 0.273 0.000) 0.386 4.691 ( 0.291 0.291 0.000) 0.411 5.114 ( -2.681 -2.681 0.000) 3.791 5.209 ( 0.021 0.021 0.000) 0.030 5.457 ( 3.978 3.978 0.000) 5.626 5.474 ( -1.396 -1.396 0.000) 1.974 5.604 ( 4.564 4.564 0.000) 6.454 6.022 ( 7.349 7.349 0.000) 10.393 6.111 ( 7.553 7.553 0.000) 10.682 6.128 ( 9.035 9.035 0.000) 12.778 8.143 ( -2.900 -2.900 0.000) 4.102 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 12.092 12.092 0.000) 17.100 1.521 ( 15.379 15.379 0.000) 21.749 2.183 ( 21.648 21.648 0.000) 30.615 2.242 ( 0.850 0.850 0.000) 1.202 2.247 ( 2.156 2.156 0.000) 3.049 2.498 ( 10.635 10.635 0.000) 15.041 2.577 ( 11.962 11.962 0.000) 16.917 2.804 ( 8.016 8.016 0.000) 11.336 2.825 ( 1.860 1.860 0.000) 2.630 2.844 ( 12.683 12.683 0.000) 17.936 4.278 ( -0.942 -0.942 0.000) 1.332 4.285 ( -2.267 -2.267 0.000) 3.206 4.292 ( 3.437 3.437 0.000) 4.860 4.670 ( 0.195 0.195 0.000) 0.276 4.723 ( 1.571 1.571 0.000) 2.222 5.003 ( -2.646 -2.646 0.000) 3.743 5.252 ( 2.339 2.339 0.000) 3.308 5.380 ( -3.310 -3.310 0.000) 4.680 5.647 ( 5.248 5.248 0.000) 7.422 5.815 ( 5.739 5.739 0.000) 8.117 6.482 ( 15.435 15.435 0.000) 21.829 6.482 ( 10.076 10.076 0.000) 14.249 6.655 ( 16.603 16.603 0.000) 23.480 8.024 ( -2.886 -2.886 0.000) 4.082 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 9.131 9.131 0.000) 12.914 1.935 ( 4.532 4.532 0.000) 6.410 2.218 ( -1.668 -1.668 0.000) 2.359 2.232 ( -2.436 -2.436 0.000) 3.445 2.874 ( 12.574 12.574 0.000) 17.782 2.914 ( 9.304 9.304 0.000) 13.158 2.956 ( 5.149 5.149 0.000) 7.282 2.985 ( 7.873 7.873 0.000) 11.134 3.120 ( 7.479 7.479 0.000) 10.576 3.264 ( 7.873 7.873 0.000) 11.135 4.232 ( -0.297 -0.297 0.000) 0.419 4.268 ( 0.216 0.216 0.000) 0.305 4.439 ( 3.731 3.731 0.000) 5.276 4.664 ( -0.552 -0.552 0.000) 0.781 4.825 ( 3.446 3.446 0.000) 4.874 4.922 ( -1.213 -1.213 0.000) 1.715 5.227 ( -3.906 -3.906 0.000) 5.524 5.349 ( 1.430 1.430 0.000) 2.023 5.866 ( 5.610 5.610 0.000) 7.934 6.037 ( 4.903 4.903 0.000) 6.934 6.868 ( 9.264 9.264 0.000) 13.101 7.171 ( 17.411 17.411 0.000) 24.623 7.339 ( 15.941 15.941 0.000) 22.544 7.888 ( -4.548 -4.548 0.000) 6.432 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 5.632 5.632 0.000) 7.965 1.954 ( -2.011 -2.011 0.000) 2.844 2.122 ( -1.970 -1.970 0.000) 2.786 2.131 ( -2.111 -2.111 0.000) 2.985 3.167 ( 3.016 3.016 0.000) 4.265 3.169 ( 3.889 3.889 0.000) 5.499 3.182 ( 2.117 2.117 0.000) 2.994 3.182 ( 3.494 3.494 0.000) 4.942 3.388 ( 5.020 5.020 0.000) 7.100 3.458 ( 1.672 1.672 0.000) 2.365 4.249 ( 0.808 0.808 0.000) 1.142 4.272 ( -0.205 -0.205 0.000) 0.290 4.565 ( 2.316 2.316 0.000) 3.275 4.629 ( -1.136 -1.136 0.000) 1.607 4.912 ( 0.624 0.624 0.000) 0.882 4.940 ( 0.595 0.595 0.000) 0.841 5.154 ( 2.032 2.032 0.000) 2.874 5.308 ( -3.444 -3.444 0.000) 4.871 6.071 ( 4.190 4.190 0.000) 5.925 6.154 ( 0.442 0.442 0.000) 0.626 7.245 ( 9.820 9.820 0.000) 13.888 7.626 ( -8.577 -8.577 0.000) 12.129 7.724 ( 8.740 8.740 0.000) 12.361 7.792 ( 5.456 5.456 0.000) 7.716 ======================= Grid point 9 (6/75) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 0.000 -13.664 -6.436) 15.104 0.988 ( 0.000 -12.993 -15.235) 20.023 1.815 ( 0.000 -34.293 -5.314) 34.702 1.914 ( 0.000 -3.417 1.411) 3.697 2.180 ( 0.000 -7.038 1.168) 7.134 2.283 ( 0.000 -9.685 5.891) 11.336 2.400 ( 0.000 -9.936 -0.560) 9.952 2.441 ( 0.000 -14.449 3.362) 14.835 2.593 ( 0.000 -16.671 -2.322) 16.832 2.869 ( 0.000 -12.199 7.240) 14.185 4.139 ( -0.000 0.893 3.379) 3.495 4.346 ( -0.000 3.578 -3.355) 4.905 4.475 ( 0.000 0.935 -3.105) 3.243 4.689 ( 0.000 -2.924 -0.870) 3.051 4.763 ( 0.000 0.695 -2.198) 2.305 5.124 ( 0.000 -1.638 2.248) 2.782 5.155 ( -0.000 0.685 1.184) 1.367 5.511 ( 0.000 -0.218 -0.533) 0.576 5.621 ( 0.000 -3.250 0.873) 3.365 5.665 ( 0.000 -8.300 -0.340) 8.307 5.892 ( 0.000 -0.964 0.671) 1.174 5.988 ( 0.000 -1.092 -0.591) 1.241 6.454 ( 0.000 -19.818 -0.373) 19.821 7.913 ( -0.000 0.152 10.596) 10.597 ======================= Grid point 10 (7/75) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 9.111 -9.111 -17.330) 21.596 0.898 ( 17.592 -17.592 -7.572) 26.006 1.277 ( 24.171 -24.171 -8.652) 35.261 2.007 ( 6.646 -6.646 5.308) 10.794 2.029 ( 8.037 -8.037 -0.096) 11.366 2.146 ( 5.864 -5.864 4.170) 9.282 2.180 ( 8.673 -8.673 -0.694) 12.286 2.350 ( 9.396 -9.396 -0.967) 13.323 2.398 ( 8.957 -8.957 4.975) 13.609 2.735 ( 1.503 -1.503 4.178) 4.687 4.166 ( -3.595 3.595 2.735) 5.773 4.388 ( -2.750 2.750 -3.825) 5.455 4.486 ( -0.282 0.282 -1.381) 1.438 4.638 ( 0.756 -0.756 1.581) 1.909 4.831 ( -8.172 8.172 -11.173) 16.075 5.085 ( -1.947 1.947 3.132) 4.170 5.191 ( 0.464 -0.464 0.933) 1.141 5.425 ( 0.101 -0.101 1.124) 1.133 5.521 ( 0.470 -0.470 -2.542) 2.627 5.601 ( 4.254 -4.254 0.198) 6.019 6.002 ( 6.952 -6.952 1.505) 9.946 6.106 ( 8.431 -8.431 1.674) 12.040 6.137 ( 8.325 -8.325 -2.140) 11.967 7.891 ( 6.997 -6.997 18.098) 20.627 ======================= Grid point 12 (8/75) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 11.503 5.852 -7.811) 15.086 1.368 ( 9.061 22.174 -4.107) 24.303 2.122 ( 3.975 10.515 2.697) 11.560 2.267 ( 5.498 0.772 -0.613) 5.585 2.328 ( 4.401 0.533 2.483) 5.082 2.434 ( 8.315 -0.919 -1.384) 8.479 2.653 ( 9.149 9.337 0.391) 13.078 2.753 ( 8.141 8.379 -0.893) 11.717 3.000 ( 16.462 2.793 -0.575) 16.708 3.126 ( 15.896 -3.676 5.799) 17.315 4.147 ( 1.778 -1.003 4.774) 5.192 4.275 ( -2.218 -0.849 -2.029) 3.124 4.469 ( 0.286 0.652 -4.834) 4.886 4.698 ( 0.493 -0.361 -0.893) 1.082 4.822 ( 6.816 -3.949 0.894) 7.928 5.069 ( 0.962 -5.011 -0.845) 5.172 5.219 ( 1.665 2.286 2.182) 3.572 5.440 ( -0.493 -5.931 -0.277) 5.958 5.659 ( 1.950 0.713 1.120) 2.359 5.787 ( 3.794 5.438 -0.362) 6.641 6.205 ( 3.250 20.134 0.686) 20.407 6.268 ( 3.861 21.762 0.235) 22.103 6.878 ( 17.512 4.578 0.057) 18.100 7.882 ( -4.677 2.578 2.556) 5.920 ======================= Grid point 13 (9/75) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 7.494 6.279 -4.055) 10.585 1.932 ( 4.525 13.825 -2.152) 14.705 2.194 ( 0.597 -3.889 3.155) 5.044 2.270 ( -2.073 -4.104 2.707) 5.336 2.533 ( -1.609 10.352 -1.954) 10.656 2.615 ( 0.488 21.625 -0.692) 21.642 3.004 ( 4.233 9.100 -1.631) 10.168 3.024 ( 2.118 7.460 -2.062) 8.024 3.267 ( 3.743 2.977 1.282) 4.952 3.332 ( 9.705 -2.485 3.531) 10.622 4.149 ( 0.661 -0.962 5.060) 5.193 4.234 ( -0.869 -0.106 -0.202) 0.899 4.517 ( 0.831 2.798 -3.985) 4.940 4.703 ( 0.056 -0.178 -1.812) 1.822 4.859 ( 3.109 -1.529 1.191) 3.664 5.002 ( 1.461 -3.783 -2.869) 4.968 5.268 ( -0.620 -0.762 2.600) 2.780 5.302 ( -0.872 -4.015 0.309) 4.120 5.783 ( 0.741 8.335 0.176) 8.370 5.979 ( 1.665 6.783 0.007) 6.984 6.698 ( 1.660 21.833 -3.573) 22.186 6.863 ( 2.059 27.526 1.918) 27.669 7.308 ( 9.898 9.792 3.685) 14.402 7.840 ( -3.773 1.832 -1.477) 4.447 ======================= Grid point 14 (10/75) ======================= q-point: (-0.24 -0.01 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 3.006 5.918 -0.710) 6.676 1.992 ( -2.604 -2.795 -1.852) 4.245 2.125 ( 0.468 -2.627 1.772) 3.203 2.152 ( -1.156 -3.458 0.916) 3.759 2.852 ( -2.091 20.018 -1.267) 20.167 3.035 ( 0.941 15.555 0.014) 15.583 3.117 ( -6.376 5.181 -3.511) 8.934 3.176 ( -2.447 6.778 -1.664) 7.396 3.279 ( -6.911 4.224 2.075) 8.361 3.359 ( -4.526 -0.231 1.778) 4.869 4.147 ( -0.879 0.954 5.620) 5.768 4.228 ( 0.714 -0.603 1.924) 2.139 4.597 ( -0.163 3.905 -3.731) 5.404 4.681 ( -1.304 -0.628 -3.576) 3.858 4.895 ( -0.487 1.770 1.963) 2.688 4.979 ( 0.898 -0.885 -2.714) 2.993 5.198 ( 1.876 -3.246 0.356) 3.766 5.243 ( -2.699 -0.913 2.221) 3.613 5.969 ( -1.002 8.765 0.176) 8.824 6.076 ( -3.546 4.198 -0.617) 5.530 7.091 ( -2.608 18.193 -5.085) 19.069 7.251 ( -12.442 17.033 -2.197) 21.207 7.555 ( -2.773 7.574 9.478) 12.446 7.863 ( 2.177 2.003 -2.755) 4.043 ======================= Grid point 18 (11/75) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 0.000 -2.547 -1.290) 2.855 1.573 ( 0.000 -2.722 -3.665) 4.565 2.003 ( 0.000 -1.302 0.311) 1.339 2.285 ( -0.000 -0.560 2.409) 2.473 2.390 ( 0.000 -2.417 0.221) 2.427 2.666 ( 0.000 -3.886 0.432) 3.910 2.678 ( 0.000 -2.575 0.039) 2.575 2.760 ( 0.000 -5.090 -0.330) 5.100 3.207 ( 0.000 -7.113 2.431) 7.518 3.309 ( 0.000 -5.556 -2.205) 5.978 4.148 ( 0.000 -1.519 0.418) 1.575 4.305 ( -0.000 0.478 -0.224) 0.528 4.516 ( 0.000 -1.128 0.924) 1.458 4.708 ( -0.000 0.850 -0.887) 1.229 5.003 ( 0.000 -4.356 0.325) 4.369 5.118 ( -0.000 0.010 0.383) 0.383 5.328 ( 0.000 -5.462 -1.241) 5.602 5.528 ( 0.000 -0.085 -0.140) 0.164 5.608 ( -0.000 0.149 2.238) 2.243 5.811 ( -0.000 1.386 -0.629) 1.522 5.915 ( 0.000 -0.408 0.117) 0.425 6.030 ( 0.000 -0.326 -0.083) 0.336 7.092 ( 0.000 -6.114 -1.318) 6.255 7.746 ( -0.000 0.314 1.892) 1.918 ======================= Grid point 19 (12/75) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 18.708 -7.034 -4.709) 20.534 1.516 ( 7.457 -5.747 -8.274) 12.534 2.059 ( 5.050 -5.243 2.658) 7.750 2.261 ( 0.990 -5.080 1.245) 5.323 2.269 ( 3.281 -3.091 2.427) 5.120 2.451 ( -0.470 -8.004 0.506) 8.034 2.664 ( 10.089 -12.558 -1.331) 16.163 2.739 ( 9.156 -9.047 2.168) 13.053 2.976 ( 1.142 -14.392 4.585) 15.148 3.075 ( -0.550 -17.164 -3.982) 17.628 4.080 ( -1.748 -2.169 1.081) 2.988 4.309 ( -1.961 2.272 -0.286) 3.015 4.501 ( 1.571 -1.251 1.497) 2.504 4.726 ( -0.586 0.527 -0.799) 1.122 4.824 ( -3.189 -5.362 -1.515) 6.420 5.098 ( -5.441 -4.398 -1.088) 7.081 5.160 ( 2.745 -0.189 2.109) 3.467 5.447 ( -6.399 0.209 -0.352) 6.412 5.633 ( 2.883 -0.924 1.030) 3.198 5.794 ( 3.709 -4.410 -0.193) 5.765 6.177 ( 21.379 -5.002 1.694) 22.021 6.263 ( 19.242 -3.059 0.484) 19.490 6.913 ( 4.618 -16.074 -3.845) 17.160 7.785 ( 4.387 -1.262 6.350) 7.821 ======================= Grid point 20 (13/75) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 6.637 -6.637 -10.662) 14.205 1.692 ( 13.141 -13.141 -6.767) 19.778 2.053 ( 2.317 -2.317 6.017) 6.852 2.160 ( 7.905 -7.905 0.958) 11.221 2.200 ( 11.673 -11.673 1.520) 16.577 2.609 ( 10.540 -10.540 0.593) 14.918 2.658 ( 14.321 -14.321 -2.883) 20.457 2.690 ( 7.509 -7.509 5.084) 11.773 2.709 ( 9.186 -9.186 -1.147) 13.041 2.836 ( 8.683 -8.683 1.376) 12.357 4.037 ( -0.268 0.268 1.071) 1.136 4.315 ( -2.731 2.731 -0.301) 3.874 4.517 ( 2.006 -2.006 1.127) 3.052 4.676 ( 1.372 -1.372 0.922) 2.149 4.783 ( -1.679 1.679 -4.250) 4.869 4.981 ( 0.086 -0.086 1.745) 1.749 5.221 ( 0.590 -0.590 -0.749) 1.121 5.349 ( -2.359 2.359 1.015) 3.488 5.664 ( 4.546 -4.546 -0.871) 6.488 5.782 ( 5.572 -5.572 1.371) 7.998 6.373 ( 14.005 -14.005 3.119) 20.050 6.500 ( 14.345 -14.345 5.199) 20.942 6.712 ( 12.922 -12.922 -9.779) 20.727 7.828 ( 5.192 -5.192 9.018) 11.629 ======================= Grid point 23 (14/75) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( -3.031 21.911 1.477) 22.169 1.594 ( -1.903 3.747 3.060) 5.199 2.154 ( -3.741 9.316 -0.649) 10.060 2.267 ( 1.499 0.715 -1.584) 2.295 2.335 ( -1.771 -2.222 -0.374) 2.866 2.544 ( -2.093 -4.213 -0.536) 4.735 2.846 ( -4.929 8.905 1.103) 10.238 2.865 ( -3.017 8.959 -1.089) 9.516 3.213 ( -7.282 0.601 -2.502) 7.723 3.306 ( -5.633 -0.240 2.442) 6.144 4.121 ( -1.368 -2.281 -0.420) 2.693 4.281 ( 0.561 -2.030 0.195) 2.115 4.525 ( -0.877 1.179 -0.748) 1.649 4.709 ( 0.666 0.211 0.791) 1.055 4.927 ( -3.361 -5.477 -0.035) 6.426 5.150 ( -0.630 1.994 1.358) 2.493 5.198 ( -2.529 -7.617 -1.423) 8.152 5.439 ( 0.349 -6.965 0.255) 6.979 5.640 ( -0.014 4.197 -0.835) 4.279 5.850 ( -1.273 5.623 0.255) 5.771 6.259 ( -2.968 25.109 -0.243) 25.285 6.294 ( -0.009 22.338 -0.670) 22.348 7.143 ( -6.258 4.879 1.499) 8.076 7.781 ( 0.747 3.203 -1.639) 3.674 ======================= Grid point 24 (15/75) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -6.118 6.068 7.584) 11.479 1.886 ( -7.517 14.819 4.949) 17.338 2.076 ( -1.111 0.185 -5.283) 5.401 2.223 ( -1.876 -2.135 -1.952) 3.448 2.473 ( -7.552 12.519 -1.793) 14.730 2.645 ( 0.319 19.194 0.935) 19.220 2.876 ( -11.516 9.511 -0.420) 14.941 2.905 ( -10.348 7.001 -3.169) 12.889 3.023 ( -10.393 4.212 -0.633) 11.232 3.074 ( -17.021 0.957 2.571) 17.240 4.050 ( -1.428 -0.855 -0.680) 1.798 4.267 ( 1.985 -2.011 0.280) 2.839 4.550 ( -1.349 3.211 -0.683) 3.549 4.714 ( -1.282 -0.457 -0.366) 1.409 4.787 ( -2.416 -0.096 2.313) 3.346 5.012 ( -2.732 -2.617 0.448) 3.810 5.215 ( 0.693 2.151 -1.337) 2.626 5.320 ( 1.042 -5.740 -0.108) 5.835 5.743 ( -2.932 7.340 0.204) 7.907 5.897 ( -5.429 5.768 -0.918) 7.974 6.631 ( -11.505 21.702 -3.437) 24.802 6.690 ( -6.000 23.106 -1.834) 23.943 7.030 ( -15.955 6.515 5.751) 18.168 7.880 ( -0.038 4.267 -4.027) 5.868 ======================= Grid point 27 (16/75) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.000 10.096 3.581) 10.712 1.245 ( -0.000 12.311 9.746) 15.702 1.978 ( -0.000 2.736 -0.925) 2.888 2.310 ( -0.000 5.577 -0.175) 5.580 2.317 ( -0.000 10.768 0.575) 10.784 2.452 ( -0.000 10.852 -2.714) 11.187 2.583 ( -0.000 7.621 -0.362) 7.630 2.618 ( -0.000 7.151 0.481) 7.168 2.972 ( -0.000 16.972 1.416) 17.031 3.169 ( -0.000 15.883 -7.603) 17.609 4.158 ( 0.000 1.993 -3.897) 4.377 4.286 ( 0.000 -2.376 2.788) 3.663 4.463 ( -0.000 0.037 4.417) 4.417 4.703 ( -0.000 0.111 0.748) 0.756 4.879 ( -0.000 8.869 -1.315) 8.966 5.140 ( 0.000 -0.742 -0.783) 1.079 5.186 ( -0.000 4.452 -0.344) 4.465 5.517 ( -0.000 0.405 0.324) 0.518 5.669 ( -0.000 1.486 -2.297) 2.736 5.785 ( -0.000 2.986 0.741) 3.077 5.910 ( -0.000 0.778 -0.440) 0.894 6.010 ( -0.000 1.017 0.395) 1.091 6.831 ( -0.000 16.892 0.303) 16.894 7.853 ( 0.000 -4.597 -3.293) 5.655 ======================= Grid point 28 (17/75) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 9.663 7.986 3.279) 12.957 1.512 ( 16.710 5.437 2.900) 17.810 2.180 ( 13.481 1.723 -1.422) 13.665 2.320 ( -1.713 -1.355 -2.369) 3.222 2.334 ( -2.527 -0.540 -0.282) 2.600 2.516 ( -4.922 0.936 2.661) 5.673 2.818 ( 8.890 5.116 0.841) 10.291 2.863 ( 8.178 2.587 1.214) 8.663 3.216 ( 1.923 4.488 0.223) 4.888 3.392 ( -2.918 8.843 -6.749) 11.501 4.178 ( -1.503 0.884 -3.892) 4.265 4.240 ( -0.574 -1.173 3.046) 3.314 4.480 ( 0.999 0.481 3.180) 3.367 4.705 ( -0.091 0.248 0.767) 0.812 4.942 ( -6.118 3.800 -1.146) 7.292 5.093 ( -4.218 1.173 2.112) 4.861 5.250 ( -0.356 0.914 -1.868) 2.110 5.433 ( -6.941 0.048 0.234) 6.945 5.664 ( 2.490 -1.243 -1.070) 2.982 5.842 ( 6.431 1.731 0.395) 6.671 6.253 ( 20.977 1.682 0.532) 21.051 6.306 ( 26.239 -0.508 -0.369) 26.247 7.150 ( 5.707 9.077 -1.528) 10.830 7.790 ( 2.496 -4.143 0.525) 4.865 ======================= Grid point 29 (18/75) ======================= q-point: ( 0.29 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 5.417 3.611 0.368) 6.521 1.968 ( 11.174 -0.410 1.329) 11.261 2.165 ( -1.483 -5.753 -3.043) 6.675 2.224 ( -3.928 -0.575 -1.463) 4.231 2.482 ( 10.855 -2.986 4.233) 12.027 2.637 ( 21.424 1.422 -0.042) 21.472 2.994 ( 7.365 -5.037 2.668) 9.313 3.020 ( 8.491 -2.760 1.091) 8.995 3.211 ( 2.838 -8.876 -0.263) 9.323 3.386 ( -2.177 -4.826 -3.869) 6.558 4.141 ( -0.376 -1.508 -4.861) 5.103 4.235 ( -0.219 0.992 0.470) 1.119 4.522 ( 3.157 -0.215 2.599) 4.095 4.695 ( -0.694 -1.009 3.003) 3.244 4.880 ( -1.195 -0.679 -2.248) 2.635 5.022 ( -3.608 -0.072 3.100) 4.758 5.238 ( 1.071 -2.145 -2.506) 3.467 5.301 ( -6.545 1.000 -0.056) 6.621 5.780 ( 9.397 -0.908 -0.038) 9.440 5.970 ( 6.068 -2.706 0.327) 6.652 6.696 ( 21.185 -2.355 3.407) 21.586 6.796 ( 26.897 -7.992 0.739) 28.069 7.383 ( 9.292 -2.353 -7.332) 12.068 7.798 ( 4.138 -1.095 3.901) 5.791 ======================= Grid point 30 (19/75) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 3.396 -3.396 -3.859) 6.161 1.961 ( -0.233 0.233 3.738) 3.752 2.115 ( 1.926 -1.926 -2.129) 3.457 2.155 ( -1.310 1.310 0.514) 1.923 2.759 ( 12.103 -12.103 0.328) 17.119 2.892 ( 10.457 -10.457 5.048) 15.627 3.009 ( 7.574 -7.574 -0.224) 10.714 3.066 ( 7.596 -7.596 -0.753) 10.769 3.155 ( 7.025 -7.025 -1.162) 10.003 3.164 ( 8.501 -8.501 0.576) 12.036 4.123 ( 1.272 -1.272 -5.814) 6.086 4.247 ( -0.931 0.931 -0.912) 1.602 4.575 ( 2.362 -2.362 2.384) 4.104 4.654 ( 0.792 -0.792 4.299) 4.442 4.875 ( 1.289 -1.289 -2.800) 3.341 4.974 ( 0.708 -0.708 2.194) 2.412 5.232 ( -0.794 0.794 -0.806) 1.382 5.233 ( -2.384 2.384 -0.590) 3.422 5.906 ( 5.861 -5.861 -1.191) 8.374 5.975 ( 5.457 -5.457 1.720) 7.907 6.918 ( 15.564 -15.564 3.107) 22.229 6.968 ( 14.457 -14.457 5.299) 21.121 7.434 ( 8.647 -8.647 -12.434) 17.440 7.856 ( 3.254 -3.254 5.424) 7.114 ======================= Grid point 34 (20/75) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -12.081 7.161 12.379) 18.721 1.162 ( -11.236 23.446 6.012) 26.685 1.877 ( -28.389 8.086 2.648) 29.637 2.075 ( -4.941 11.859 -1.867) 12.982 2.195 ( -6.383 1.560 -1.875) 6.833 2.285 ( -6.478 3.130 -1.295) 7.310 2.463 ( -13.828 7.208 -1.124) 15.635 2.573 ( -10.172 8.904 -1.171) 13.569 2.626 ( -16.541 4.387 -0.006) 17.113 2.843 ( -10.627 -1.868 -4.654) 11.750 4.125 ( 0.163 -1.003 -4.356) 4.473 4.328 ( 3.004 -1.584 2.595) 4.273 4.475 ( 0.701 -0.016 4.230) 4.287 4.674 ( -2.451 -0.813 0.395) 2.612 4.738 ( 0.248 -1.853 2.125) 2.831 5.062 ( 0.319 -3.819 -1.124) 3.993 5.195 ( -0.565 2.077 -1.566) 2.662 5.445 ( -0.198 -4.609 -0.489) 4.639 5.586 ( -4.888 0.009 0.512) 4.915 5.696 ( -4.996 4.980 -0.368) 7.064 6.119 ( -5.281 16.512 -2.085) 17.461 6.185 ( -3.904 16.362 0.669) 16.835 6.488 ( -20.413 3.321 0.442) 20.686 7.947 ( 1.015 2.561 -8.556) 8.989 ======================= Grid point 36 (21/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( -0.000 19.818 0.000) 19.818 0.400 ( -0.000 19.252 0.000) 19.252 0.935 ( -0.000 45.080 0.000) 45.080 1.876 ( -0.000 2.132 0.000) 2.132 2.053 ( -0.000 18.377 0.000) 18.377 2.083 ( -0.000 4.231 0.000) 4.231 2.183 ( -0.000 7.423 0.000) 7.423 2.194 ( -0.000 8.213 0.000) 8.213 2.475 ( -0.000 3.812 0.000) 3.812 2.807 ( -0.000 4.642 0.000) 4.642 4.151 ( -0.000 2.535 0.000) 2.535 4.368 ( 0.000 -2.811 -0.000) 2.811 4.418 ( 0.000 -2.957 -0.000) 2.957 4.658 ( -0.000 0.674 0.000) 0.674 4.694 ( -0.000 1.217 0.000) 1.217 5.167 ( 0.000 -1.974 -0.000) 1.974 5.183 ( 0.000 -0.548 -0.000) 0.548 5.478 ( -0.000 8.701 0.000) 8.701 5.500 ( -0.000 0.114 0.000) 0.114 5.544 ( -0.000 4.031 0.000) 4.031 5.886 ( -0.000 0.540 0.000) 0.540 5.959 ( -0.000 0.793 0.000) 0.793 6.101 ( -0.000 14.064 0.000) 14.064 8.165 ( 0.000 -4.502 -0.000) 4.502 ======================= Grid point 37 (22/75) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 8.370 16.041 0.000) 18.093 1.096 ( 25.596 12.438 -0.000) 28.458 1.844 ( 9.948 31.674 0.000) 33.200 2.095 ( 14.151 3.057 -0.000) 14.477 2.221 ( 1.784 4.753 0.000) 5.077 2.301 ( -0.119 6.631 0.000) 6.632 2.474 ( 3.737 17.799 0.000) 18.187 2.607 ( 7.213 1.941 -0.000) 7.469 2.616 ( 9.555 17.575 0.000) 20.004 2.907 ( -5.343 12.128 0.000) 13.253 4.236 ( 1.866 3.068 0.000) 3.591 4.299 ( -0.848 -1.475 -0.000) 1.701 4.329 ( -1.868 -3.145 -0.000) 3.658 4.671 ( -0.394 0.907 0.000) 0.988 4.729 ( -1.709 3.840 0.000) 4.203 5.073 ( -4.190 -1.362 0.000) 4.406 5.216 ( 1.612 0.931 -0.000) 1.861 5.452 ( -3.779 -0.896 0.000) 3.883 5.580 ( -0.333 6.409 0.000) 6.417 5.700 ( 5.386 4.725 -0.000) 7.165 6.156 ( 16.891 6.492 -0.000) 18.096 6.162 ( 16.229 2.529 -0.000) 16.424 6.489 ( 3.745 20.490 0.000) 20.830 8.048 ( 0.100 -6.341 -0.000) 6.342 ======================= Grid point 38 (23/75) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 8.906 11.675 0.000) 14.684 1.757 ( 15.514 9.484 -0.000) 18.183 2.241 ( -0.556 -0.182 0.000) 0.585 2.290 ( -3.139 2.044 0.000) 3.746 2.515 ( 14.939 6.121 -0.000) 16.145 2.578 ( 20.233 1.959 -0.000) 20.328 2.849 ( 8.759 6.752 -0.000) 11.059 2.869 ( 5.886 10.946 0.000) 12.428 3.095 ( -3.919 15.876 0.000) 16.353 3.110 ( 7.114 12.932 0.000) 14.760 4.248 ( -1.241 -1.371 -0.000) 1.850 4.254 ( 1.178 -1.224 -0.000) 1.699 4.378 ( 2.140 4.625 0.000) 5.097 4.673 ( -0.470 -0.035 0.000) 0.471 4.789 ( -0.307 4.607 0.000) 4.617 4.969 ( -3.514 -0.775 0.000) 3.598 5.300 ( 2.941 1.996 -0.000) 3.555 5.322 ( -5.436 -2.430 0.000) 5.954 5.743 ( 5.956 3.735 -0.000) 7.030 5.918 ( 6.722 4.341 -0.000) 8.001 6.598 ( 18.145 3.836 -0.000) 18.546 6.755 ( 23.379 11.169 -0.000) 25.910 7.048 ( 11.609 19.173 0.000) 22.413 7.932 ( 0.020 -5.899 -0.000) 5.899 ======================= Grid point 39 (24/75) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 7.054 7.459 0.000) 10.266 1.988 ( -0.978 1.077 0.000) 1.454 2.179 ( -2.439 -1.985 0.000) 3.145 2.191 ( -4.851 -1.709 0.000) 5.143 2.884 ( 20.206 -2.314 -0.000) 20.338 3.001 ( 15.377 2.483 -0.000) 15.576 3.111 ( 4.731 2.324 -0.000) 5.271 3.122 ( 5.090 4.270 -0.000) 6.644 3.331 ( -0.246 9.605 0.000) 9.608 3.377 ( 4.975 1.829 -0.000) 5.300 4.233 ( 0.607 0.286 -0.000) 0.671 4.265 ( 1.021 -0.423 -0.000) 1.105 4.508 ( 3.060 2.750 -0.000) 4.114 4.648 ( -0.877 -1.026 -0.000) 1.350 4.898 ( 2.647 2.948 0.000) 3.962 4.918 ( -1.360 0.686 0.000) 1.523 5.179 ( -4.111 -0.505 0.000) 4.141 5.341 ( 0.139 -2.331 -0.000) 2.335 5.949 ( 7.694 2.645 -0.000) 8.136 6.100 ( 4.768 0.997 -0.000) 4.871 7.000 ( 14.681 4.339 -0.000) 15.309 7.385 ( 21.244 1.522 -0.000) 21.298 7.610 ( 11.988 10.029 -0.000) 15.630 7.789 ( -4.105 -3.088 0.000) 5.136 ======================= Grid point 40 (25/75) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( -4.025 -3.767 0.000) 5.512 1.900 ( 3.767 4.025 0.000) 5.512 2.114 ( -0.888 0.839 0.000) 1.221 2.114 ( -0.839 0.888 0.000) 1.221 3.137 ( 3.497 -6.998 -0.000) 7.823 3.137 ( 6.998 -3.497 -0.000) 7.823 3.208 ( 1.224 -1.719 0.000) 2.110 3.208 ( 1.719 -1.224 0.000) 2.110 3.421 ( 3.250 -3.801 -0.000) 5.001 3.421 ( 3.801 -3.250 -0.000) 5.001 4.260 ( 0.015 -0.697 0.000) 0.698 4.260 ( 0.697 -0.015 0.000) 0.698 4.598 ( -1.042 -1.961 0.000) 2.221 4.598 ( 1.961 1.042 0.000) 2.221 4.934 ( -0.726 -0.181 0.000) 0.748 4.934 ( 0.181 0.726 0.000) 0.748 5.223 ( -3.556 -3.932 0.000) 5.301 5.223 ( 3.932 3.556 0.000) 5.301 6.111 ( 0.290 -4.686 -0.000) 4.695 6.111 ( 4.686 -0.290 -0.000) 4.695 7.367 ( -0.999 -15.448 -0.000) 15.480 7.367 ( 15.448 0.999 -0.000) 15.480 7.822 ( 0.860 -1.114 0.000) 1.408 7.822 ( 1.114 -0.860 0.000) 1.408 ======================= Grid point 46 (26/75) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 0.000 -13.255 -11.434) 17.505 0.743 ( 0.000 -12.380 -19.846) 23.391 1.068 ( 0.000 -36.703 -12.724) 38.846 1.852 ( 0.000 -2.525 2.036) 3.244 2.017 ( 0.000 -16.651 3.710) 17.060 2.049 ( 0.000 -5.436 2.565) 6.011 2.125 ( 0.000 -10.669 4.236) 11.479 2.224 ( 0.000 -6.771 -2.186) 7.115 2.316 ( 0.000 -13.503 2.476) 13.728 2.727 ( -0.000 -2.757 5.461) 6.117 4.216 ( -0.000 6.276 3.559) 7.215 4.420 ( -0.000 3.406 -4.678) 5.787 4.488 ( -0.000 0.459 -0.345) 0.574 4.634 ( 0.000 -1.465 1.979) 2.462 4.947 ( -0.000 18.291 -12.837) 22.346 5.117 ( -0.000 0.744 4.104) 4.171 5.166 ( -0.000 0.450 1.423) 1.493 5.508 ( 0.000 -0.042 -0.688) 0.689 5.520 ( 0.000 -2.972 -2.093) 3.635 5.561 ( 0.000 -1.018 -2.599) 2.791 5.875 ( 0.000 -0.651 0.863) 1.081 5.970 ( 0.000 -0.690 -0.762) 1.028 6.097 ( 0.000 -14.314 0.163) 14.315 7.765 ( 0.000 -19.000 23.534) 30.247 ======================= Grid point 49 (27/75) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 9.854 7.804 -6.949) 14.363 1.793 ( 9.021 15.182 -3.129) 17.935 2.187 ( 0.142 0.157 4.288) 4.293 2.269 ( 1.780 -2.627 1.846) 3.671 2.498 ( 7.219 13.897 0.870) 15.684 2.613 ( 0.559 19.355 -1.983) 19.464 2.861 ( 8.962 10.177 -1.246) 13.618 2.906 ( 9.880 6.470 -2.341) 12.040 3.052 ( 16.192 -2.454 2.997) 16.649 3.088 ( 12.427 5.580 1.755) 13.735 4.128 ( 1.125 -0.572 5.826) 5.961 4.260 ( -1.537 -0.671 -0.241) 1.694 4.493 ( 1.281 1.915 -5.660) 6.111 4.696 ( 0.716 0.118 -1.407) 1.583 4.775 ( 4.335 -0.276 0.711) 4.401 4.983 ( 0.132 -3.236 -1.298) 3.489 5.268 ( 1.049 2.343 2.526) 3.602 5.323 ( -1.683 -5.263 0.051) 5.526 5.742 ( 3.524 6.402 0.045) 7.308 5.913 ( 4.658 6.460 0.479) 7.979 6.639 ( 4.331 20.954 -2.927) 21.596 6.724 ( 10.763 22.444 2.480) 25.014 7.012 ( 18.972 9.188 2.339) 21.209 7.929 ( -4.162 1.329 0.713) 4.427 ======================= Grid point 50 (28/75) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 6.351 6.713 -3.541) 9.897 2.012 ( 1.127 -1.296 -1.974) 2.616 2.139 ( -2.054 -2.152 3.019) 4.238 2.180 ( -1.449 -4.531 1.269) 4.923 2.884 ( -0.993 19.366 -0.092) 19.392 3.004 ( 2.225 14.852 -0.664) 15.032 3.151 ( 2.513 5.681 -2.502) 6.697 3.168 ( 3.017 6.865 -3.079) 8.106 3.301 ( 9.467 0.269 2.012) 9.682 3.337 ( 2.593 3.443 2.883) 5.186 4.147 ( 0.789 0.672 5.397) 5.496 4.229 ( -0.698 -0.507 2.234) 2.395 4.586 ( 1.385 3.704 -4.983) 6.362 4.696 ( -0.325 -0.422 -2.719) 2.771 4.877 ( 2.617 2.762 1.481) 4.084 4.950 ( 1.242 -1.500 -2.807) 3.417 5.178 ( -0.602 -4.165 -0.001) 4.208 5.302 ( -2.163 -0.109 3.263) 3.916 5.954 ( 2.489 7.969 -0.381) 8.358 6.098 ( 1.359 4.740 0.202) 4.935 7.072 ( 3.738 15.279 -6.169) 16.896 7.355 ( 4.066 20.939 2.978) 21.537 7.517 ( 7.630 10.026 6.272) 14.074 7.838 ( -2.125 -2.254 -2.870) 4.223 ======================= Grid point 51 (29/75) ======================= q-point: (-0.18 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -1.329 1.329 -1.226) 2.244 1.938 ( 0.533 -0.533 -2.923) 3.019 2.081 ( 1.157 -1.157 1.988) 2.575 2.100 ( 1.397 -1.397 1.673) 2.589 3.113 ( -5.353 5.353 -0.902) 7.623 3.188 ( -1.438 1.438 -0.959) 2.248 3.230 ( -5.196 5.196 -4.544) 8.640 3.274 ( -2.564 2.564 -1.881) 4.085 3.367 ( -3.286 3.286 4.142) 6.225 3.391 ( -2.501 2.501 1.751) 3.946 4.171 ( -1.107 1.107 5.328) 5.553 4.211 ( 0.932 -0.932 3.470) 3.712 4.657 ( -1.360 1.360 -4.305) 4.715 4.674 ( -0.226 0.226 -4.110) 4.122 4.921 ( -0.979 0.979 0.392) 1.439 4.968 ( 1.053 -1.053 -2.231) 2.682 5.186 ( -0.184 0.184 2.400) 2.414 5.208 ( 0.510 -0.510 1.611) 1.765 6.100 ( -3.225 3.225 0.365) 4.575 6.130 ( -1.794 1.794 -0.947) 2.708 7.415 ( -7.342 7.341 -4.169) 11.188 7.416 ( -6.633 6.634 -4.163) 10.264 7.689 ( -5.005 5.005 7.728) 10.480 7.860 ( 2.713 -2.713 0.327) 3.850 ======================= Grid point 56 (30/75) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 0.000 -6.988 -4.067) 8.086 1.475 ( 0.000 -6.600 -9.947) 11.938 1.955 ( 0.000 -3.381 0.955) 3.513 2.249 ( 0.000 -3.867 5.187) 6.470 2.298 ( 0.000 -6.594 0.958) 6.663 2.483 ( 0.000 -16.452 -2.863) 16.699 2.580 ( 0.000 -6.936 -0.231) 6.940 2.582 ( 0.000 -10.593 2.878) 10.977 2.965 ( 0.000 -15.301 5.016) 16.102 3.083 ( 0.000 -16.906 -3.696) 17.306 4.101 ( 0.000 -2.532 1.244) 2.821 4.331 ( -0.000 2.382 -0.288) 2.399 4.486 ( 0.000 -1.447 1.763) 2.281 4.733 ( -0.000 1.360 -1.029) 1.705 4.869 ( 0.000 -7.393 -1.055) 7.468 5.118 ( -0.000 0.110 1.071) 1.077 5.183 ( 0.000 -7.087 -0.430) 7.100 5.526 ( 0.000 -0.124 -0.407) 0.426 5.613 ( -0.000 -0.020 2.397) 2.397 5.800 ( 0.000 -3.641 -0.545) 3.682 5.900 ( 0.000 -1.046 0.354) 1.104 6.018 ( 0.000 -0.807 -0.256) 0.847 6.864 ( 0.000 -16.064 -3.108) 16.362 7.736 ( -0.000 -2.134 7.178) 7.489 ======================= Grid point 57 (31/75) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 19.161 -8.071 -7.700) 22.171 1.378 ( 7.513 -8.041 -12.183) 16.417 1.922 ( 4.902 -14.190 -0.165) 15.014 2.029 ( 4.298 -15.088 1.222) 15.736 2.144 ( 1.519 -7.300 2.843) 7.980 2.270 ( 11.911 -7.435 -0.138) 14.042 2.433 ( 9.235 -11.602 1.535) 14.908 2.538 ( 8.442 -10.245 2.363) 13.484 2.660 ( 0.789 -19.544 -2.332) 19.698 2.726 ( 2.267 -11.599 4.676) 12.710 4.057 ( -1.329 0.078 1.956) 2.366 4.370 ( -2.511 3.694 0.014) 4.467 4.479 ( 1.453 -0.982 1.696) 2.439 4.676 ( -1.103 -3.938 0.300) 4.100 4.829 ( -1.990 5.741 -4.256) 7.418 5.022 ( -4.095 -2.776 1.913) 5.304 5.173 ( 3.761 1.382 -0.118) 4.008 5.436 ( -6.293 -1.586 0.184) 6.493 5.600 ( 1.052 -2.284 -0.595) 2.584 5.686 ( 3.776 -5.618 0.483) 6.786 6.073 ( 15.263 -5.073 1.860) 16.191 6.182 ( 14.596 -4.813 0.977) 15.400 6.541 ( 5.347 -19.926 -4.877) 21.199 7.698 ( 6.661 -8.073 13.510) 17.089 ======================= Grid point 61 (32/75) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -2.637 5.757 2.971) 6.994 1.980 ( -1.686 15.423 1.221) 15.563 2.131 ( -4.435 -4.789 -1.226) 6.641 2.222 ( 2.204 -3.607 -1.255) 4.409 2.546 ( -1.495 9.381 -1.183) 9.573 2.631 ( 0.749 20.802 0.545) 20.823 3.027 ( -3.917 8.773 0.187) 9.609 3.049 ( -3.040 8.726 -0.694) 9.266 3.229 ( -7.594 1.002 -2.108) 7.945 3.305 ( -5.502 0.258 2.329) 5.980 4.080 ( -1.054 -1.397 -0.282) 1.773 4.239 ( 0.765 -2.004 0.137) 2.149 4.571 ( -0.669 3.482 -0.367) 3.564 4.718 ( 0.262 0.559 0.360) 0.715 4.848 ( -2.276 -1.838 0.327) 2.944 5.068 ( -2.070 -4.179 1.166) 4.808 5.203 ( 0.312 1.709 -1.392) 2.226 5.300 ( 0.818 -6.362 0.018) 6.415 5.780 ( -0.862 9.032 -0.090) 9.074 5.977 ( -2.175 6.415 -0.235) 6.777 6.766 ( -1.827 24.715 0.207) 24.784 6.804 ( -4.954 26.137 -1.936) 26.673 7.270 ( -6.901 7.311 1.603) 10.181 7.852 ( 1.781 3.205 -0.801) 3.753 ======================= Grid point 62 (33/75) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( -5.944 5.944 5.910) 10.275 2.010 ( -1.934 1.934 1.172) 2.975 2.099 ( -0.625 0.625 -2.593) 2.739 2.179 ( 2.104 -2.104 -1.595) 3.376 2.785 ( -12.453 12.453 -1.483) 17.673 2.953 ( -8.067 8.067 0.040) 11.408 3.033 ( -8.530 8.530 -1.645) 12.175 3.047 ( -7.493 7.493 -0.209) 10.599 3.143 ( -9.264 9.264 3.409) 13.537 3.153 ( -6.115 6.115 -1.800) 8.834 4.052 ( -0.891 0.891 -0.312) 1.298 4.230 ( 1.708 -1.708 0.196) 2.424 4.617 ( -2.952 2.952 -0.018) 4.175 4.714 ( -0.478 0.478 -0.963) 1.177 4.812 ( -2.209 2.209 2.050) 3.736 4.992 ( -0.424 0.424 1.277) 1.410 5.224 ( 3.307 -3.307 0.119) 4.679 5.241 ( -0.007 0.007 -2.338) 2.338 5.884 ( -5.931 5.931 0.790) 8.425 6.009 ( -5.235 5.235 -1.288) 7.514 7.014 ( -16.561 16.561 -4.962) 23.940 7.113 ( -14.663 14.663 -7.323) 21.992 7.163 ( -9.464 9.464 11.310) 17.523 7.925 ( 0.196 -0.196 -0.962) 1.001 ======================= Grid point 65 (34/75) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -0.000 5.153 1.554) 5.382 1.463 ( -0.000 9.297 5.282) 10.692 2.014 ( -0.000 0.706 -0.518) 0.876 2.342 ( 0.000 -2.958 -2.256) 3.720 2.388 ( -0.000 1.931 0.308) 1.955 2.624 ( -0.000 3.110 2.137) 3.773 2.686 ( -0.000 2.574 -0.579) 2.638 2.753 ( -0.000 5.070 1.245) 5.221 3.196 ( -0.000 4.733 0.756) 4.793 3.425 ( -0.000 8.211 -8.562) 11.863 4.195 ( 0.000 1.185 -2.916) 3.148 4.249 ( -0.000 -1.340 4.155) 4.366 4.471 ( -0.000 0.419 2.972) 3.002 4.706 ( -0.000 0.196 0.407) 0.452 5.028 ( -0.000 4.368 -1.496) 4.617 5.125 ( 0.000 -0.772 -0.265) 0.816 5.287 ( -0.000 4.817 1.720) 5.115 5.525 ( -0.000 0.373 0.103) 0.387 5.677 ( 0.000 -1.561 -3.353) 3.699 5.788 ( 0.000 -0.895 1.550) 1.790 5.920 ( -0.000 0.159 -0.229) 0.279 6.026 ( -0.000 0.508 0.229) 0.557 7.091 ( -0.000 8.543 -0.879) 8.588 7.762 ( 0.000 -4.176 0.193) 4.181 ======================= Grid point 66 (35/75) ======================= q-point: ( 0.35 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 23.036 -0.137 -0.322) 23.039 1.622 ( 2.303 4.492 0.340) 5.059 2.161 ( 9.570 -4.685 -1.242) 10.727 2.254 ( 4.036 -2.581 -0.048) 4.791 2.320 ( -4.221 -2.163 0.452) 4.764 2.495 ( -4.651 -2.864 3.399) 6.433 2.827 ( 8.981 -3.911 1.440) 9.901 2.857 ( 7.241 -3.467 0.394) 8.038 3.165 ( 1.666 -9.450 1.059) 9.654 3.434 ( -2.260 -5.015 -6.942) 8.858 4.158 ( -1.119 -2.594 -2.715) 3.918 4.243 ( -0.612 1.270 3.026) 3.338 4.479 ( 1.208 -0.535 1.592) 2.068 4.705 ( -0.302 -0.433 2.238) 2.299 4.952 ( -5.375 -2.262 -2.114) 6.202 5.106 ( -2.698 -0.077 2.448) 3.644 5.232 ( -2.910 -2.913 -1.858) 4.518 5.443 ( -7.082 0.780 -0.141) 7.126 5.631 ( 4.792 -1.385 0.110) 4.989 5.853 ( 4.870 -0.926 -0.039) 4.957 6.247 ( 25.537 -4.268 0.568) 25.898 6.277 ( 19.947 -0.277 0.866) 19.968 7.218 ( 6.440 -2.581 -4.587) 8.317 7.717 ( 3.393 -3.652 3.709) 6.214 ======================= Grid point 67 (36/75) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 5.047 -1.448 -4.826) 7.132 1.947 ( 9.729 -1.279 2.792) 10.202 2.025 ( 3.447 -7.331 -4.061) 9.062 2.189 ( -2.068 -3.145 1.192) 3.949 2.413 ( 13.647 -4.999 3.414) 14.929 2.662 ( 20.778 0.683 -0.635) 20.799 2.788 ( 4.386 -16.278 4.575) 17.468 2.893 ( 9.596 -9.292 -0.503) 13.367 2.994 ( 6.982 -10.385 1.542) 12.608 3.151 ( -1.760 -17.674 -2.925) 18.000 4.104 ( 0.487 -1.817 -4.978) 5.321 4.262 ( -0.627 1.522 0.890) 1.872 4.513 ( 3.177 -0.677 1.562) 3.604 4.657 ( -0.872 -2.623 4.243) 5.065 4.859 ( -0.253 -0.805 -3.200) 3.310 4.986 ( -2.438 -3.014 2.037) 4.379 5.225 ( 1.561 1.196 -1.400) 2.414 5.320 ( -5.941 0.557 -0.126) 5.969 5.750 ( 8.377 -2.105 -0.368) 8.645 5.876 ( 4.751 -6.324 0.868) 7.958 6.564 ( 19.462 -11.146 2.006) 22.517 6.615 ( 20.030 -9.029 3.798) 22.297 7.239 ( 10.328 -11.305 -11.590) 19.204 7.745 ( 7.124 -5.133 8.101) 11.946 ======================= Grid point 72 (37/75) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -9.870 9.870 9.982) 17.160 1.568 ( -14.712 14.712 4.135) 21.213 2.177 ( -18.085 18.085 -0.515) 25.581 2.180 ( -1.678 1.678 -4.935) 5.476 2.232 ( -3.887 3.887 -1.227) 5.633 2.551 ( -12.468 12.468 4.512) 18.200 2.596 ( -10.994 10.994 1.251) 15.598 2.755 ( -8.959 8.959 -3.480) 13.140 2.775 ( -7.367 7.367 -2.989) 10.838 2.863 ( -7.644 7.644 -0.202) 10.812 4.114 ( -0.099 0.099 -5.833) 5.835 4.293 ( 1.765 -1.765 1.213) 2.775 4.476 ( -0.345 0.345 5.992) 6.012 4.676 ( -0.957 0.957 0.435) 1.422 4.720 ( -0.723 0.723 0.630) 1.201 5.002 ( 2.000 -2.000 -0.262) 2.841 5.234 ( -1.954 1.954 -1.318) 3.061 5.370 ( 2.977 -2.977 -0.804) 4.285 5.651 ( -5.011 5.011 0.370) 7.097 5.807 ( -5.712 5.712 -0.785) 8.116 6.442 ( -14.847 14.847 -2.713) 21.172 6.546 ( -11.126 11.126 5.127) 16.549 6.607 ( -15.935 15.935 -4.005) 22.888 7.976 ( 0.302 -0.302 -4.371) 4.392 ======================= Grid point 74 (38/75) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -0.000 16.022 0.000) 16.022 0.782 ( -0.000 18.300 0.000) 18.300 1.755 ( -0.000 35.891 0.000) 35.891 1.931 ( -0.000 3.092 0.000) 3.092 2.192 ( -0.000 6.220 0.000) 6.220 2.356 ( -0.000 10.039 0.000) 10.039 2.395 ( -0.000 10.813 0.000) 10.813 2.515 ( -0.000 24.440 0.000) 24.440 2.537 ( -0.000 1.878 0.000) 1.878 2.976 ( -0.000 12.428 0.000) 12.428 4.217 ( -0.000 3.267 0.000) 3.267 4.309 ( 0.000 -2.114 -0.000) 2.114 4.349 ( 0.000 -3.491 -0.000) 3.491 4.678 ( -0.000 1.114 0.000) 1.114 4.755 ( -0.000 5.296 0.000) 5.296 5.151 ( -0.000 0.528 0.000) 0.528 5.169 ( 0.000 -0.882 -0.000) 0.882 5.504 ( -0.000 0.338 0.000) 0.338 5.633 ( -0.000 4.273 0.000) 4.273 5.658 ( -0.000 8.378 0.000) 8.378 5.901 ( -0.000 0.804 0.000) 0.804 5.980 ( -0.000 1.236 0.000) 1.236 6.453 ( -0.000 19.637 0.000) 19.637 8.042 ( 0.000 -7.468 -0.000) 7.468 ======================= Grid point 75 (39/75) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 5.482 14.235 0.000) 15.254 1.323 ( 23.953 10.055 -0.000) 25.978 2.158 ( 15.236 2.942 -0.000) 15.517 2.252 ( -1.316 7.109 0.000) 7.229 2.359 ( 3.070 7.914 0.000) 8.489 2.417 ( -5.179 4.435 0.000) 6.819 2.667 ( 8.151 6.318 -0.000) 10.313 2.729 ( 7.999 8.828 0.000) 11.913 2.997 ( 3.914 17.016 0.000) 17.460 3.205 ( -5.862 16.393 0.000) 17.409 4.227 ( 1.289 -2.234 -0.000) 2.579 4.275 ( -1.275 -2.169 -0.000) 2.516 4.354 ( 0.424 4.939 0.000) 4.958 4.685 ( -0.692 0.291 0.000) 0.750 4.840 ( -4.274 6.812 0.000) 8.041 5.061 ( -5.425 0.077 0.000) 5.426 5.243 ( 2.791 1.615 -0.000) 3.224 5.436 ( -5.755 -0.644 0.000) 5.791 5.673 ( -0.521 2.514 0.000) 2.567 5.782 ( 6.502 3.398 -0.000) 7.337 6.210 ( 17.927 2.151 -0.000) 18.056 6.273 ( 23.877 4.503 -0.000) 24.298 6.884 ( 5.288 18.021 0.000) 18.780 7.908 ( 1.727 -7.166 -0.000) 7.371 ======================= Grid point 76 (40/75) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 6.683 9.243 0.000) 11.406 1.907 ( 13.216 5.169 -0.000) 14.191 2.234 ( -3.505 -0.576 0.000) 3.552 2.311 ( -7.007 -0.450 0.000) 7.021 2.498 ( 13.653 -4.380 -0.000) 14.338 2.607 ( 22.181 1.251 -0.000) 22.217 2.983 ( 8.293 4.336 -0.000) 9.358 2.994 ( 6.961 2.101 -0.000) 7.272 3.286 ( 4.104 3.252 -0.000) 5.237 3.381 ( -4.393 10.247 0.000) 11.149 4.230 ( -0.324 -0.451 -0.000) 0.555 4.231 ( 2.265 -1.032 -0.000) 2.489 4.458 ( 1.654 3.042 0.000) 3.462 4.665 ( -0.816 -0.786 0.000) 1.133 4.879 ( -1.428 3.540 0.000) 3.817 4.970 ( -3.930 0.707 0.000) 3.993 5.290 ( -6.631 -0.499 0.000) 6.649 5.314 ( 2.241 -0.939 -0.000) 2.430 5.786 ( 7.916 0.663 -0.000) 7.944 5.979 ( 6.961 1.461 -0.000) 7.112 6.654 ( 19.936 1.702 -0.000) 20.009 6.883 ( 28.208 0.724 -0.000) 28.217 7.362 ( 11.704 11.634 -0.000) 16.503 7.816 ( 0.921 -5.089 -0.000) 5.172 ======================= Grid point 77 (41/75) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 5.653 5.228 -0.000) 7.700 1.971 ( -2.956 -2.850 0.000) 4.106 2.150 ( -2.404 -0.765 0.000) 2.523 2.163 ( -4.039 -1.085 0.000) 4.182 2.837 ( 21.260 -2.307 -0.000) 21.384 3.036 ( 14.501 0.287 -0.000) 14.504 3.074 ( 5.471 -5.745 -0.000) 7.933 3.143 ( 5.639 -1.772 -0.000) 5.911 3.309 ( 5.658 -7.794 -0.000) 9.631 3.385 ( -0.730 -4.892 -0.000) 4.947 4.240 ( 0.936 0.272 -0.000) 0.975 4.253 ( 1.095 -0.767 -0.000) 1.337 4.545 ( 2.998 1.145 -0.000) 3.209 4.619 ( -1.001 -2.070 -0.000) 2.299 4.926 ( 1.586 0.201 -0.000) 1.599 4.938 ( -1.056 0.739 0.000) 1.288 5.204 ( -2.548 2.308 0.000) 3.438 5.271 ( -1.052 -3.705 -0.000) 3.851 5.971 ( 8.869 -0.403 -0.000) 8.878 6.068 ( 3.947 -4.242 -0.000) 5.794 7.032 ( 17.934 -1.926 -0.000) 18.037 7.223 ( 15.808 -14.608 -0.000) 21.524 7.722 ( 9.069 1.376 -0.000) 9.172 7.777 ( 2.143 -0.913 -0.000) 2.330 ======================= Grid point 83 (42/75) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 0.000 0.000 -16.982) 16.982 0.392 ( 0.000 0.000 -16.982) 16.982 0.736 ( 0.000 0.000 -31.784) 31.784 1.824 ( -0.000 -0.000 2.455) 2.455 1.824 ( -0.000 -0.000 2.455) 2.455 1.990 ( -0.000 -0.000 3.096) 3.096 1.990 ( -0.000 -0.000 3.096) 3.096 2.155 ( 0.000 0.000 -2.985) 2.985 2.155 ( 0.000 0.000 -2.985) 2.985 2.708 ( -0.000 -0.000 5.621) 5.621 4.298 ( -0.000 -0.000 8.405) 8.405 4.459 ( 0.000 0.000 -5.654) 5.654 4.495 ( 0.000 0.000 -0.157) 0.157 4.623 ( -0.000 -0.000 2.589) 2.589 5.136 ( -0.000 -0.000 5.758) 5.758 5.171 ( -0.000 -0.000 1.501) 1.501 5.171 ( -0.000 -0.000 1.501) 1.501 5.508 ( 0.000 0.000 -0.745) 0.745 5.508 ( 0.000 0.000 -0.745) 0.745 5.868 ( -0.000 -0.000 0.940) 0.940 5.868 ( -0.000 -0.000 0.940) 0.940 5.963 ( 0.000 0.000 -0.832) 0.832 5.963 ( 0.000 0.000 -0.832) 0.832 7.231 ( -0.000 -0.000 11.129) 11.129 ======================= Grid point 86 (43/75) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 8.100 8.100 -5.296) 12.620 1.960 ( 4.133 4.133 -2.143) 6.225 2.178 ( -1.248 -1.248 3.290) 3.734 2.215 ( -2.366 -2.366 1.406) 3.630 2.820 ( 11.984 11.984 1.983) 17.063 2.941 ( 6.389 6.389 -0.116) 9.036 3.023 ( 10.243 10.243 -6.209) 15.760 3.030 ( 7.655 7.655 -1.917) 10.994 3.086 ( 7.271 7.271 2.403) 10.560 3.222 ( 7.209 7.209 3.354) 10.733 4.129 ( 0.659 0.659 5.822) 5.896 4.246 ( -0.796 -0.796 1.391) 1.789 4.543 ( 2.714 2.714 -5.881) 7.023 4.698 ( 0.071 0.071 -2.078) 2.080 4.809 ( 3.272 3.272 1.066) 4.748 4.944 ( -0.751 -0.751 -1.995) 2.260 5.225 ( -3.783 -3.783 0.108) 5.350 5.312 ( 1.063 1.063 3.045) 3.396 5.871 ( 5.751 5.751 -0.443) 8.145 6.030 ( 5.005 5.005 0.626) 7.106 6.947 ( 9.575 9.575 -6.848) 15.174 7.126 ( 17.046 17.046 3.759) 24.398 7.267 ( 15.300 15.300 5.917) 22.432 7.913 ( -3.101 -3.101 -1.550) 4.651 ======================= Grid point 87 (44/75) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 5.258 5.258 -3.067) 8.044 1.980 ( -1.639 -1.639 -2.106) 3.132 2.101 ( -2.060 -2.060 2.577) 3.890 2.101 ( -2.263 -2.263 1.733) 3.639 3.140 ( 4.087 4.087 -0.267) 5.786 3.158 ( 3.112 3.112 -1.236) 4.571 3.254 ( 3.283 3.283 -3.511) 5.821 3.268 ( 2.675 2.675 -3.526) 5.171 3.349 ( 4.580 4.580 2.122) 6.816 3.403 ( 1.774 1.774 4.381) 5.049 4.169 ( 1.182 1.182 5.061) 5.330 4.213 ( -0.962 -0.962 3.740) 3.980 4.645 ( 1.902 1.902 -5.107) 5.772 4.688 ( -0.506 -0.506 -3.463) 3.536 4.933 ( 1.621 1.621 0.649) 2.383 4.938 ( 0.260 0.260 -2.384) 2.412 5.142 ( 1.063 1.063 0.755) 1.682 5.269 ( -3.167 -3.167 3.247) 5.532 6.078 ( 4.111 4.111 -0.566) 5.841 6.154 ( 0.673 0.673 0.076) 0.955 7.313 ( 9.002 9.002 -5.843) 14.008 7.614 ( -2.819 -2.819 1.863) 4.401 7.673 ( 8.821 8.821 4.301) 13.195 7.788 ( 0.556 0.556 -0.366) 0.867 ======================= Grid point 92 (45/75) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 0.000 -9.386 -7.419) 11.964 1.328 ( 0.000 -7.989 -14.270) 16.354 1.877 ( 0.000 -4.187 1.662) 4.505 1.959 ( 0.000 -28.725 -6.166) 29.379 2.141 ( 0.000 -8.632 2.236) 8.917 2.157 ( 0.000 -10.511 4.183) 11.313 2.358 ( 0.000 -13.052 4.598) 13.839 2.421 ( 0.000 -8.384 -1.193) 8.468 2.651 ( 0.000 -18.015 -1.042) 18.045 2.709 ( 0.000 -14.657 4.954) 15.471 4.073 ( -0.000 0.032 2.631) 2.632 4.399 ( -0.000 4.093 0.370) 4.109 4.465 ( -0.000 -0.614 1.737) 1.842 4.694 ( 0.000 -4.710 -0.029) 4.710 4.848 ( -0.000 6.337 -3.488) 7.234 5.083 ( 0.000 -2.584 0.081) 2.585 5.122 ( -0.000 0.268 1.568) 1.591 5.524 ( 0.000 0.011 -0.635) 0.635 5.601 ( 0.000 -1.091 0.788) 1.346 5.670 ( 0.000 -8.208 -0.216) 8.210 5.877 ( 0.000 -1.211 0.578) 1.342 6.000 ( 0.000 -0.885 -0.431) 0.985 6.487 ( 0.000 -20.625 -3.035) 20.847 7.620 ( 0.000 -10.659 15.195) 18.561 ======================= Grid point 93 (46/75) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 14.713 -14.713 -9.953) 23.065 1.151 ( 10.810 -10.810 -11.443) 19.096 1.529 ( 11.864 -11.864 -12.040) 20.652 1.892 ( 5.068 -5.068 4.819) 8.637 2.019 ( 4.925 -4.925 2.491) 7.398 2.073 ( 12.779 -12.779 -0.097) 18.072 2.158 ( 10.721 -10.721 2.259) 15.329 2.372 ( 7.061 -7.061 -1.323) 10.073 2.381 ( 7.173 -7.173 -1.122) 10.205 2.582 ( 3.756 -3.756 9.094) 10.532 4.076 ( -1.398 1.398 4.266) 4.702 4.442 ( -3.007 3.007 1.892) 4.654 4.465 ( 0.356 -0.356 1.621) 1.697 4.636 ( -0.108 0.108 -2.598) 2.602 4.986 ( -0.347 0.347 4.249) 4.277 5.001 ( -8.007 8.007 -3.660) 11.900 5.192 ( 1.343 -1.343 -1.242) 2.269 5.417 ( -3.344 3.344 -0.295) 4.738 5.573 ( -0.588 0.588 -1.971) 2.139 5.596 ( 3.456 -3.456 0.233) 4.893 5.971 ( 6.123 -6.123 1.024) 8.719 6.064 ( 6.996 -6.996 1.997) 10.093 6.205 ( 10.845 -10.845 -4.247) 15.914 7.463 ( 14.192 -14.192 20.024) 28.351 ======================= Grid point 97 (47/75) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -2.779 6.338 2.686) 7.424 2.045 ( -1.764 -3.295 -1.559) 4.050 2.084 ( 1.701 -0.648 0.714) 1.955 2.149 ( 0.736 -4.180 -0.961) 4.351 2.879 ( -0.922 19.360 -0.813) 19.399 3.028 ( -0.760 16.187 0.983) 16.235 3.176 ( -3.477 5.735 -0.622) 6.735 3.196 ( -4.341 5.813 -0.620) 7.281 3.260 ( -5.781 2.293 -1.121) 6.320 3.322 ( -4.784 1.796 1.625) 5.362 4.074 ( -0.931 0.775 -0.089) 1.214 4.202 ( 0.962 -1.848 0.073) 2.084 4.655 ( -0.899 4.334 -0.065) 4.426 4.724 ( -0.208 0.018 -0.218) 0.302 4.858 ( -1.782 2.441 0.524) 3.068 5.012 ( -0.818 -1.662 1.156) 2.183 5.186 ( 0.153 -3.724 0.927) 3.841 5.227 ( 1.408 -0.693 -2.329) 2.808 5.963 ( -1.939 8.464 0.364) 8.691 6.089 ( -2.310 4.565 -0.540) 5.144 7.211 ( -2.096 18.929 -0.341) 19.048 7.265 ( -6.827 19.185 -0.500) 20.370 7.416 ( -8.440 6.910 -0.530) 10.921 7.882 ( 2.844 -0.608 0.803) 3.017 ======================= Grid point 101 (48/75) ======================= q-point: ( 0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 0.000 0.032 -0.238) 0.240 1.607 ( -0.000 4.951 0.313) 4.960 2.002 ( 0.000 -1.908 -0.128) 1.912 2.255 ( 0.000 -5.287 0.143) 5.289 2.379 ( 0.000 -2.911 0.615) 2.975 2.598 ( 0.000 -5.206 3.995) 6.562 2.685 ( 0.000 -2.614 -0.519) 2.665 2.772 ( 0.000 -3.470 -0.033) 3.470 3.148 ( 0.000 -9.521 1.591) 9.653 3.459 ( 0.000 -5.128 -8.655) 10.060 4.172 ( 0.000 -3.157 -1.371) 3.442 4.252 ( -0.000 1.336 4.177) 4.386 4.469 ( 0.000 -0.689 1.232) 1.411 4.708 ( -0.000 -0.230 1.936) 1.950 5.027 ( 0.000 -3.727 -2.104) 4.281 5.110 ( 0.000 -0.731 0.279) 0.782 5.324 ( 0.000 -2.624 1.100) 2.846 5.531 ( -0.000 0.182 -0.096) 0.206 5.594 ( 0.000 -3.795 -0.494) 3.827 5.819 ( -0.000 2.333 -0.136) 2.337 5.915 ( 0.000 -0.643 -0.047) 0.645 6.029 ( 0.000 -0.158 0.095) 0.184 7.150 ( 0.000 -2.961 -3.480) 4.569 7.681 ( 0.000 -4.512 3.539) 5.734 ======================= Grid point 102 (49/75) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 22.225 -3.991 -2.413) 22.709 1.668 ( 2.918 0.117 -4.744) 5.571 2.028 ( 1.970 -7.431 -0.516) 7.705 2.197 ( 7.617 -4.393 4.059) 9.684 2.247 ( -0.356 -5.099 -0.001) 5.112 2.407 ( 1.347 -5.943 3.011) 6.797 2.677 ( 6.484 -12.758 1.789) 14.423 2.707 ( 8.426 -10.580 -1.482) 13.606 2.883 ( 3.682 -16.046 3.554) 16.842 3.194 ( -2.091 -18.412 -5.209) 19.248 4.102 ( -0.130 -2.632 -2.853) 3.883 4.275 ( -0.667 1.825 2.982) 3.559 4.465 ( 1.507 -0.693 0.857) 1.867 4.677 ( -0.864 -2.473 4.343) 5.072 4.895 ( -3.033 -2.162 -3.598) 5.179 5.071 ( -5.012 -3.712 1.904) 6.521 5.178 ( 1.879 -0.801 -1.985) 2.848 5.454 ( -6.751 0.107 -0.292) 6.758 5.617 ( 4.355 -0.268 0.444) 4.386 5.796 ( 2.318 -4.754 -0.057) 5.289 6.143 ( 20.276 -5.437 1.097) 21.021 6.244 ( 16.804 -3.298 0.979) 17.152 7.053 ( 7.412 -13.482 -8.277) 17.471 7.609 ( 5.642 -8.145 9.111) 13.460 ======================= Grid point 103 (50/75) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 4.576 -4.576 -7.948) 10.249 1.847 ( 11.632 -11.632 -6.180) 17.573 1.931 ( 1.948 -1.948 4.255) 5.069 2.114 ( 4.260 -4.260 3.675) 7.057 2.199 ( 14.251 -14.251 -2.273) 20.281 2.495 ( 8.913 -8.913 8.959) 15.464 2.629 ( 10.736 -10.736 -0.045) 15.183 2.675 ( 12.497 -12.497 -0.113) 17.674 2.767 ( 10.104 -10.104 -1.857) 14.409 2.821 ( 9.414 -9.414 0.400) 13.320 4.075 ( 1.087 -1.087 -4.402) 4.663 4.290 ( -1.202 1.202 2.635) 3.135 4.491 ( 1.716 -1.716 0.406) 2.461 4.616 ( 0.826 -0.826 4.401) 4.554 4.867 ( -1.754 1.754 -3.000) 3.893 4.942 ( 0.417 -0.417 1.366) 1.488 5.262 ( -0.557 0.557 -2.400) 2.526 5.329 ( -1.921 1.921 0.806) 2.834 5.688 ( 4.383 -4.383 -1.212) 6.316 5.749 ( 5.218 -5.218 1.538) 7.538 6.322 ( 12.775 -12.775 1.183) 18.105 6.394 ( 12.815 -12.815 4.135) 18.589 6.970 ( 14.485 -14.485 -13.298) 24.423 7.585 ( 10.452 -10.452 12.712) 19.496 ======================= Grid point 110 (51/75) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -0.000 11.478 0.000) 11.478 1.120 ( -0.000 15.481 0.000) 15.481 1.989 ( -0.000 2.489 0.000) 2.489 2.295 ( -0.000 15.488 0.000) 15.488 2.311 ( -0.000 5.191 0.000) 5.191 2.532 ( -0.000 6.864 0.000) 6.864 2.576 ( -0.000 4.340 0.000) 4.340 2.588 ( -0.000 7.909 0.000) 7.909 2.958 ( -0.000 18.140 0.000) 18.140 3.274 ( -0.000 16.211 0.000) 16.211 4.212 ( 0.000 -2.515 -0.000) 2.515 4.289 ( 0.000 -2.428 -0.000) 2.428 4.351 ( -0.000 4.880 0.000) 4.880 4.694 ( -0.000 0.296 0.000) 0.296 4.901 ( -0.000 8.688 0.000) 8.688 5.149 ( 0.000 -1.025 -0.000) 1.025 5.190 ( -0.000 3.244 0.000) 3.244 5.513 ( -0.000 0.541 0.000) 0.541 5.699 ( -0.000 2.340 0.000) 2.340 5.774 ( -0.000 2.416 0.000) 2.416 5.916 ( -0.000 0.629 0.000) 0.629 6.005 ( -0.000 1.142 0.000) 1.142 6.831 ( -0.000 17.239 0.000) 17.239 7.887 ( 0.000 -7.486 -0.000) 7.486 ======================= Grid point 111 (52/75) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 3.637 10.967 0.000) 11.555 1.484 ( 23.294 5.821 -0.000) 24.010 2.200 ( 16.592 0.898 -0.000) 16.616 2.321 ( -4.682 1.226 0.000) 4.840 2.378 ( 1.402 -3.684 -0.000) 3.942 2.466 ( -8.336 0.415 0.000) 8.347 2.816 ( 7.666 5.527 -0.000) 9.451 2.837 ( 8.505 2.021 -0.000) 8.742 3.218 ( 2.547 4.348 0.000) 5.038 3.487 ( -5.392 9.752 0.000) 11.143 4.186 ( 1.927 -1.707 -0.000) 2.574 4.242 ( -0.716 -1.179 -0.000) 1.379 4.441 ( 0.296 3.196 0.000) 3.210 4.681 ( -0.707 -0.679 0.000) 0.980 4.961 ( -6.215 4.108 0.000) 7.450 5.070 ( -5.358 0.662 0.000) 5.399 5.270 ( 1.473 0.665 -0.000) 1.617 5.430 ( -7.014 0.222 0.000) 7.017 5.678 ( 1.550 -1.796 -0.000) 2.373 5.837 ( 6.871 2.033 -0.000) 7.165 6.246 ( 18.934 1.445 -0.000) 18.989 6.310 ( 27.625 -1.082 -0.000) 27.647 7.174 ( 6.684 10.488 0.000) 12.436 7.779 ( 2.053 -5.694 -0.000) 6.053 ======================= Grid point 112 (53/75) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 5.306 6.168 0.000) 8.136 1.952 ( 9.669 -0.598 -0.000) 9.688 2.204 ( -2.905 -3.165 -0.000) 4.296 2.264 ( -5.586 -4.036 0.000) 6.891 2.409 ( 15.658 -3.528 -0.000) 16.051 2.637 ( 22.044 1.719 -0.000) 22.111 2.961 ( 6.654 -5.544 -0.000) 8.661 3.003 ( 7.950 -2.191 -0.000) 8.247 3.218 ( 3.765 -9.671 -0.000) 10.378 3.436 ( -4.040 -5.332 -0.000) 6.690 4.215 ( 2.579 -0.572 -0.000) 2.642 4.228 ( 0.226 0.107 -0.000) 0.250 4.493 ( 1.871 0.656 -0.000) 1.983 4.639 ( -0.997 -1.932 -0.000) 2.174 4.913 ( -1.198 0.059 0.000) 1.199 4.984 ( -3.727 0.088 0.000) 3.729 5.268 ( 1.071 -2.835 -0.000) 3.030 5.302 ( -6.578 1.294 0.000) 6.704 5.780 ( 9.463 -0.907 -0.000) 9.506 5.966 ( 5.909 -2.935 -0.000) 6.598 6.655 ( 19.704 -2.019 -0.000) 19.807 6.783 ( 26.508 -9.619 -0.000) 28.199 7.499 ( 12.124 2.061 -0.000) 12.298 7.726 ( 3.163 -4.930 -0.000) 5.857 ======================= Grid point 113 (54/75) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -2.377 -4.425 0.000) 5.023 1.887 ( 4.425 2.377 0.000) 5.023 2.147 ( -0.181 -0.536 0.000) 0.565 2.147 ( 0.536 0.181 0.000) 0.565 2.790 ( 3.021 -20.172 0.000) 20.397 2.790 ( 20.172 -3.021 0.000) 20.397 3.040 ( 4.011 -10.047 0.000) 10.818 3.040 ( 10.047 -4.011 0.000) 10.818 3.167 ( 3.326 -13.638 -0.000) 14.038 3.167 ( 13.638 -3.326 -0.000) 14.038 4.237 ( 0.785 -0.785 0.000) 1.110 4.237 ( 0.785 -0.785 0.000) 1.110 4.564 ( -0.300 -2.594 0.000) 2.612 4.564 ( 2.594 0.300 0.000) 2.612 4.926 ( 0.239 -1.206 0.000) 1.229 4.926 ( 1.206 -0.239 0.000) 1.229 5.243 ( -1.551 1.216 0.000) 1.971 5.243 ( -1.216 1.551 0.000) 1.971 5.937 ( 3.231 -8.066 0.000) 8.689 5.937 ( 8.066 -3.231 0.000) 8.689 6.894 ( 12.475 -17.023 -0.000) 21.105 6.894 ( 17.023 -12.475 -0.000) 21.105 7.685 ( 6.032 -6.911 0.000) 9.173 7.685 ( 6.911 -6.032 0.000) 9.173 ======================= Grid point 130 (55/75) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 0.000 -7.633 -11.296) 13.633 1.078 ( 0.000 -21.711 -11.628) 24.629 1.451 ( 0.000 -13.570 -17.885) 22.450 1.798 ( 0.000 -3.368 2.430) 4.153 1.930 ( 0.000 -12.466 2.932) 12.806 1.983 ( 0.000 -6.348 3.330) 7.168 2.053 ( 0.000 -13.944 2.932) 14.249 2.275 ( 0.000 -5.521 -2.245) 5.960 2.332 ( 0.000 -11.214 -2.114) 11.412 2.547 ( -0.000 -3.927 10.545) 11.253 4.093 ( -0.000 1.336 5.844) 5.994 4.460 ( -0.000 0.976 2.120) 2.334 4.476 ( -0.000 1.988 3.296) 3.850 4.650 ( 0.000 0.876 -5.232) 5.305 4.981 ( -0.000 2.789 3.927) 4.817 5.116 ( -0.000 4.870 -3.057) 5.750 5.128 ( -0.000 0.253 1.846) 1.864 5.526 ( 0.000 0.090 -0.793) 0.799 5.538 ( 0.000 -1.983 -0.401) 2.023 5.633 ( -0.000 7.421 -2.326) 7.777 5.856 ( 0.000 -0.802 0.746) 1.095 5.985 ( 0.000 -0.558 -0.568) 0.796 6.105 ( 0.000 -15.549 -1.134) 15.590 7.274 ( 0.000 -23.976 21.603) 32.273 ======================= Grid point 135 (56/75) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -4.317 4.317 2.235) 6.502 2.009 ( 0.141 -0.141 -2.168) 2.178 2.055 ( 2.681 -2.681 1.175) 3.969 2.063 ( 2.736 -2.736 -0.992) 3.995 3.151 ( -5.584 5.584 -0.951) 7.954 3.208 ( -2.949 2.949 1.590) 4.464 3.263 ( -3.126 3.126 0.196) 4.425 3.291 ( -2.573 2.573 -0.069) 3.640 3.313 ( -3.727 3.727 -2.279) 5.743 3.376 ( -2.074 2.074 1.339) 3.225 4.101 ( -1.485 1.485 -0.006) 2.100 4.165 ( 1.654 -1.654 0.017) 2.340 4.715 ( -1.336 1.336 0.180) 1.898 4.726 ( -0.243 0.243 -0.305) 0.459 4.918 ( -2.780 2.780 -0.328) 3.945 4.994 ( 0.727 -0.727 1.244) 1.614 5.142 ( 0.215 -0.215 1.110) 1.150 5.197 ( 2.051 -2.051 -1.935) 3.487 6.091 ( -3.807 3.807 0.495) 5.407 6.148 ( -1.189 1.189 -0.552) 1.770 7.471 ( -5.860 5.860 5.981) 10.220 7.528 ( -4.684 4.684 -5.272) 8.466 7.563 ( -9.824 9.824 -3.251) 14.269 7.824 ( 4.472 -4.472 2.366) 6.752 ======================= Grid point 139 (57/75) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 0.000 -4.060 -2.129) 4.585 1.656 ( 0.000 -0.081 -5.952) 5.953 1.941 ( 0.000 -4.027 0.278) 4.036 2.145 ( 0.000 -5.600 3.487) 6.597 2.272 ( 0.000 -7.607 1.127) 7.690 2.433 ( 0.000 -10.924 5.186) 12.092 2.591 ( 0.000 -6.429 -0.614) 6.458 2.602 ( 0.000 -14.451 -3.235) 14.809 2.848 ( 0.000 -18.391 4.811) 19.010 3.217 ( 0.000 -18.661 -6.401) 19.728 4.104 ( 0.000 -3.131 -1.529) 3.484 4.284 ( -0.000 1.802 4.013) 4.399 4.451 ( 0.000 -0.825 0.547) 0.990 4.686 ( -0.000 -2.115 4.404) 4.885 4.937 ( 0.000 -3.685 -3.747) 5.255 5.097 ( 0.000 -0.471 0.743) 0.879 5.206 ( 0.000 -6.512 -1.245) 6.630 5.533 ( 0.000 0.105 -0.262) 0.282 5.576 ( -0.000 0.688 0.940) 1.165 5.810 ( 0.000 -3.888 -0.396) 3.908 5.895 ( 0.000 -1.270 0.117) 1.276 6.021 ( 0.000 -0.640 -0.024) 0.641 6.974 ( 0.000 -14.351 -6.529) 15.766 7.548 ( 0.000 -9.645 9.161) 13.302 ======================= Grid point 140 (58/75) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 22.438 -5.098 -4.667) 23.478 1.621 ( 3.218 -5.606 -9.150) 11.203 1.891 ( 2.050 -6.134 1.323) 6.601 2.028 ( 2.433 -17.437 1.481) 17.668 2.084 ( 1.088 -8.675 0.653) 8.768 2.269 ( 13.878 -7.187 0.776) 15.648 2.355 ( 8.271 -12.776 5.806) 16.289 2.499 ( 5.690 -10.845 0.203) 12.249 2.604 ( 7.609 -12.428 3.091) 14.897 2.764 ( -0.419 -21.870 -3.256) 22.115 4.060 ( 0.495 -1.617 -2.797) 3.269 4.309 ( -0.650 1.267 5.031) 5.229 4.456 ( 1.351 -0.327 -0.023) 1.390 4.624 ( -1.096 -1.928 4.496) 5.013 4.902 ( -1.500 3.150 -2.578) 4.338 5.005 ( -6.022 -1.768 -0.081) 6.277 5.203 ( 4.695 3.074 -2.103) 5.993 5.438 ( -7.462 -2.073 -0.230) 7.748 5.609 ( 2.462 -0.639 -0.202) 2.552 5.678 ( 2.050 -6.087 0.138) 6.424 6.044 ( 14.178 -4.382 0.778) 14.860 6.151 ( 10.943 -5.808 1.429) 12.471 6.711 ( 10.221 -19.569 -10.393) 24.401 7.372 ( 9.402 -15.630 15.458) 23.909 ======================= Grid point 148 (59/75) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -0.000 6.227 0.000) 6.227 1.394 ( -0.000 11.919 0.000) 11.919 2.020 ( -0.000 0.490 0.000) 0.490 2.368 ( 0.000 -3.254 -0.000) 3.254 2.383 ( -0.000 1.739 0.000) 1.739 2.607 ( -0.000 0.396 0.000) 0.396 2.694 ( -0.000 2.576 0.000) 2.576 2.725 ( -0.000 6.428 0.000) 6.428 3.191 ( -0.000 4.691 0.000) 4.691 3.550 ( -0.000 9.399 0.000) 9.399 4.165 ( 0.000 -1.983 -0.000) 1.983 4.251 ( 0.000 -1.504 -0.000) 1.504 4.439 ( -0.000 3.253 0.000) 3.253 4.689 ( 0.000 -0.718 -0.000) 0.718 5.050 ( -0.000 4.554 0.000) 4.554 5.128 ( 0.000 -1.095 -0.000) 1.095 5.267 ( -0.000 3.928 0.000) 3.928 5.524 ( -0.000 0.501 0.000) 0.501 5.738 ( 0.000 -5.674 -0.000) 5.674 5.747 ( -0.000 3.197 0.000) 3.197 5.923 ( -0.000 0.037 0.000) 0.037 6.023 ( -0.000 0.602 0.000) 0.602 7.106 ( -0.000 9.726 0.000) 9.726 7.756 ( 0.000 -5.836 -0.000) 5.836 ======================= Grid point 149 (60/75) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 23.103 0.940 -0.000) 23.122 1.610 ( 2.240 7.247 0.000) 7.585 2.185 ( 15.564 -2.488 -0.000) 15.762 2.249 ( -1.213 -7.446 -0.000) 7.544 2.328 ( -2.678 -1.952 0.000) 3.314 2.439 ( -5.908 -2.871 0.000) 6.569 2.812 ( 7.985 -4.473 -0.000) 9.153 2.848 ( 6.947 -2.289 -0.000) 7.315 3.157 ( 2.275 -10.423 -0.000) 10.668 3.530 ( -4.721 -6.066 -0.000) 7.687 4.163 ( 2.227 -0.534 -0.000) 2.290 4.228 ( -0.167 -0.304 -0.000) 0.347 4.472 ( 0.392 0.099 -0.000) 0.405 4.657 ( -0.731 -1.809 -0.000) 1.951 4.984 ( -5.323 -1.387 0.000) 5.501 5.078 ( -4.305 -0.192 0.000) 4.309 5.252 ( -1.005 -2.583 -0.000) 2.771 5.445 ( -7.125 0.977 0.000) 7.192 5.630 ( 4.693 -1.993 -0.000) 5.098 5.853 ( 4.552 -0.774 -0.000) 4.617 6.241 ( 25.650 -5.115 -0.000) 26.155 6.264 ( 18.431 0.016 -0.000) 18.431 7.286 ( 8.164 0.540 -0.000) 8.182 7.661 ( 2.864 -7.086 -0.000) 7.643 ======================= Grid point 150 (61/75) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 4.788 3.168 -0.000) 5.741 1.898 ( 5.686 -4.228 -0.000) 7.086 2.106 ( 4.436 -5.706 -0.000) 7.228 2.163 ( -0.882 -5.921 -0.000) 5.986 2.360 ( 15.781 -2.107 -0.000) 15.921 2.670 ( 21.867 1.302 -0.000) 21.906 2.733 ( 3.392 -18.667 -0.000) 18.972 2.900 ( 8.716 -8.054 -0.000) 11.868 2.972 ( 7.891 -12.013 -0.000) 14.373 3.185 ( -3.199 -18.567 -0.000) 18.841 4.206 ( 2.144 -0.359 -0.000) 2.173 4.224 ( 0.426 -0.692 -0.000) 0.813 4.501 ( 2.712 0.498 -0.000) 2.758 4.586 ( -1.185 -3.243 -0.000) 3.453 4.902 ( -0.130 -0.558 -0.000) 0.573 4.956 ( -3.051 -2.611 0.000) 4.015 5.243 ( 1.267 0.981 -0.000) 1.602 5.323 ( -5.915 0.437 0.000) 5.931 5.755 ( 8.997 -1.602 -0.000) 9.139 5.865 ( 4.078 -6.824 -0.000) 7.949 6.554 ( 16.695 -8.364 -0.000) 18.673 6.556 ( 20.692 -12.084 -0.000) 23.962 7.453 ( 13.707 -6.190 -0.000) 15.040 7.573 ( 6.305 -11.121 -0.000) 12.784 ======================= Grid point 168 (62/75) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 0.000 -13.499) 13.499 0.733 ( 0.000 0.000 -13.499) 13.499 1.367 ( 0.000 0.000 -24.430) 24.430 1.760 ( -0.000 -0.000 2.880) 2.880 1.760 ( -0.000 -0.000 2.880) 2.880 1.916 ( -0.000 -0.000 3.586) 3.586 1.916 ( -0.000 -0.000 3.586) 3.586 2.218 ( 0.000 0.000 -2.624) 2.624 2.218 ( 0.000 0.000 -2.624) 2.624 2.512 ( -0.000 -0.000 11.613) 11.613 4.108 ( -0.000 -0.000 7.684) 7.684 4.470 ( -0.000 -0.000 1.831) 1.831 4.495 ( -0.000 -0.000 6.113) 6.113 4.680 ( 0.000 0.000 -8.778) 8.778 4.999 ( -0.000 -0.000 3.180) 3.180 5.131 ( -0.000 -0.000 1.933) 1.933 5.131 ( -0.000 -0.000 1.933) 1.933 5.527 ( 0.000 0.000 -0.851) 0.851 5.527 ( 0.000 0.000 -0.851) 0.851 5.848 ( -0.000 -0.000 0.808) 0.808 5.848 ( -0.000 -0.000 0.808) 0.808 5.980 ( 0.000 0.000 -0.620) 0.620 5.980 ( 0.000 0.000 -0.620) 0.620 6.881 ( -0.000 -0.000 20.009) 20.009 ======================= Grid point 177 (63/75) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.000 -5.945 -4.308) 7.341 1.601 ( 0.000 -6.082 -10.358) 12.011 1.850 ( 0.000 -4.825 0.655) 4.869 1.999 ( 0.000 -12.801 2.113) 12.974 2.091 ( 0.000 -9.997 2.029) 10.200 2.144 ( 0.000 -17.938 -0.778) 17.955 2.246 ( 0.000 -14.244 3.732) 14.725 2.447 ( 0.000 -7.481 -1.017) 7.550 2.519 ( 0.000 -14.361 6.588) 15.800 2.771 ( 0.000 -23.642 -3.930) 23.966 4.055 ( 0.000 -1.888 -1.871) 2.658 4.316 ( -0.000 1.046 6.205) 6.292 4.443 ( 0.000 -0.006 -0.065) 0.066 4.638 ( -0.000 -1.820 5.016) 5.336 4.922 ( -0.000 2.336 -3.211) 3.971 5.092 ( -0.000 -0.094 1.063) 1.067 5.142 ( 0.000 1.272 -4.110) 4.303 5.536 ( 0.000 0.187 -0.392) 0.435 5.588 ( -0.000 0.279 0.396) 0.485 5.677 ( 0.000 -8.063 -0.406) 8.074 5.868 ( 0.000 -1.399 0.260) 1.423 6.006 ( 0.000 -0.738 -0.132) 0.749 6.603 ( 0.000 -21.888 -7.650) 23.186 7.269 ( 0.000 -18.817 15.850) 24.603 ======================= Grid point 178 (64/75) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 13.638 -13.638 -7.451) 20.676 1.340 ( 12.931 -12.931 -5.777) 19.178 1.735 ( 4.375 -4.375 -6.431) 8.925 1.810 ( 3.620 -3.620 2.254) 5.593 1.947 ( 4.779 -4.779 2.682) 7.271 2.091 ( 11.015 -11.015 3.953) 16.072 2.124 ( 13.227 -13.227 -2.818) 18.917 2.307 ( 4.236 -4.236 8.228) 10.178 2.416 ( 7.027 -7.027 -2.022) 10.141 2.454 ( 8.064 -8.064 0.645) 11.423 4.035 ( 0.887 -0.887 -1.538) 1.984 4.321 ( -0.118 0.118 7.567) 7.569 4.447 ( 0.432 -0.432 -0.456) 0.763 4.620 ( -1.016 1.016 5.162) 5.358 4.980 ( -2.774 2.774 -2.689) 4.756 5.032 ( -4.548 4.548 -0.074) 6.432 5.263 ( 0.538 -0.538 -5.315) 5.369 5.421 ( -5.051 5.051 0.370) 7.153 5.593 ( 2.459 -2.459 -0.064) 3.478 5.602 ( -0.593 0.593 -0.543) 0.999 5.963 ( 5.395 -5.395 -0.303) 7.635 6.021 ( 5.642 -5.642 1.903) 8.203 6.343 ( 15.306 -15.306 -8.792) 23.363 7.018 ( 17.831 -17.831 19.888) 32.115 ======================= Grid point 186 (65/75) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -0.000 1.070 0.000) 1.070 1.595 ( -0.000 8.230 0.000) 8.230 2.004 ( 0.000 -2.124 -0.000) 2.124 2.261 ( 0.000 -6.843 -0.000) 6.843 2.371 ( 0.000 -3.114 -0.000) 3.114 2.545 ( 0.000 -6.442 -0.000) 6.442 2.692 ( 0.000 -2.646 -0.000) 2.646 2.767 ( 0.000 -2.112 -0.000) 2.112 3.133 ( 0.000 -10.614 -0.000) 10.614 3.586 ( 0.000 -6.596 -0.000) 6.596 4.139 ( 0.000 -0.560 -0.000) 0.560 4.231 ( 0.000 -0.560 -0.000) 0.560 4.470 ( 0.000 -0.083 -0.000) 0.083 4.665 ( 0.000 -1.781 -0.000) 1.781 5.058 ( 0.000 -2.908 -0.000) 2.908 5.107 ( 0.000 -1.033 -0.000) 1.033 5.308 ( 0.000 -1.222 -0.000) 1.222 5.532 ( -0.000 0.288 0.000) 0.288 5.603 ( 0.000 -5.491 -0.000) 5.491 5.820 ( -0.000 2.909 0.000) 2.909 5.916 ( 0.000 -0.747 -0.000) 0.747 6.028 ( 0.000 -0.082 -0.000) 0.082 7.201 ( 0.000 -0.448 -0.000) 0.448 7.630 ( 0.000 -7.743 -0.000) 7.743 ======================= Grid point 187 (66/75) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 23.055 -2.685 -0.000) 23.211 1.717 ( 1.231 3.424 0.000) 3.639 2.084 ( -1.745 -8.628 -0.000) 8.802 2.101 ( 10.327 -5.868 -0.000) 11.878 2.254 ( 0.253 -5.452 -0.000) 5.458 2.361 ( 4.254 -4.773 -0.000) 6.394 2.656 ( 4.210 -12.418 -0.000) 13.112 2.733 ( 7.177 -8.840 -0.000) 11.386 2.834 ( 5.382 -19.207 -0.000) 19.947 3.259 ( -3.574 -20.052 -0.000) 20.368 4.162 ( 1.982 0.185 -0.000) 1.991 4.218 ( 0.195 -0.985 -0.000) 1.004 4.464 ( 1.026 -0.363 -0.000) 1.088 4.607 ( -0.833 -3.035 -0.000) 3.147 4.940 ( -3.222 -2.072 0.000) 3.831 5.049 ( -5.209 -2.674 0.000) 5.855 5.202 ( 1.605 -0.990 -0.000) 1.886 5.458 ( -6.821 0.140 0.000) 6.822 5.612 ( 4.770 -0.130 -0.000) 4.772 5.797 ( 1.762 -4.816 -0.000) 5.128 6.131 ( 19.771 -5.426 -0.000) 20.502 6.231 ( 15.377 -3.457 -0.000) 15.761 7.196 ( 10.534 -9.452 -0.000) 14.153 7.458 ( 4.613 -13.958 -0.000) 14.700 ======================= Grid point 189 (67/75) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 3.845 -4.080 0.000) 5.606 1.803 ( 4.080 -3.845 0.000) 5.606 2.007 ( 5.593 -9.249 0.000) 10.808 2.007 ( 9.249 -5.593 0.000) 10.808 2.305 ( 5.499 -15.895 0.000) 16.820 2.305 ( 15.895 -5.499 0.000) 16.820 2.653 ( 5.353 -18.532 -0.000) 19.289 2.653 ( 18.532 -5.353 -0.000) 19.289 2.801 ( 3.627 -15.358 -0.000) 15.780 2.801 ( 15.358 -3.627 -0.000) 15.780 4.198 ( 1.103 -1.256 0.000) 1.672 4.198 ( 1.256 -1.103 0.000) 1.672 4.520 ( -0.365 -2.135 0.000) 2.166 4.520 ( 2.135 0.365 0.000) 2.166 4.915 ( -2.051 -0.302 0.000) 2.073 4.915 ( 0.302 2.051 0.000) 2.073 5.307 ( -4.920 -2.119 0.000) 5.356 5.307 ( 2.119 4.920 0.000) 5.356 5.717 ( 2.506 -6.903 0.000) 7.344 5.717 ( 6.903 -2.506 0.000) 7.344 6.328 ( 11.059 -13.358 0.000) 17.341 6.328 ( 13.358 -11.059 0.000) 17.341 7.281 ( 12.880 -14.746 0.000) 19.579 7.281 ( 14.746 -12.880 0.000) 19.579 ======================= Grid point 216 (68/75) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 0.000 -4.565 -6.526) 7.964 1.290 ( 0.000 -24.456 -7.270) 25.513 1.728 ( 0.000 -5.286 -6.658) 8.501 1.760 ( 0.000 -3.856 0.799) 3.938 1.909 ( 0.000 -7.198 3.106) 7.840 1.911 ( 0.000 -8.632 -0.222) 8.635 1.997 ( 0.000 -13.282 1.039) 13.322 2.288 ( 0.000 -6.914 9.678) 11.894 2.317 ( 0.000 -4.958 -1.422) 5.158 2.394 ( 0.000 -12.431 -1.223) 12.491 4.026 ( 0.000 -1.047 -0.835) 1.339 4.321 ( -0.000 -0.228 8.492) 8.495 4.443 ( 0.000 -0.041 -0.266) 0.269 4.634 ( -0.000 1.017 6.360) 6.440 5.011 ( -0.000 5.916 -3.220) 6.735 5.092 ( -0.000 0.091 1.236) 1.239 5.234 ( 0.000 3.866 -9.261) 10.036 5.540 ( 0.000 0.190 -0.481) 0.517 5.549 ( 0.000 -1.305 -0.715) 1.488 5.650 ( -0.000 7.604 0.866) 7.653 5.844 ( 0.000 -0.912 0.362) 0.981 5.994 ( 0.000 -0.469 -0.211) 0.514 6.161 ( 0.000 -20.064 -4.518) 20.567 6.803 ( 0.000 -26.988 20.483) 33.881 ======================= Grid point 225 (69/75) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 0.000 -2.895 -0.000) 2.895 1.723 ( -0.000 4.550 0.000) 4.550 1.939 ( 0.000 -4.241 -0.000) 4.241 2.109 ( 0.000 -8.065 -0.000) 8.065 2.258 ( 0.000 -8.028 -0.000) 8.028 2.362 ( 0.000 -11.517 -0.000) 11.517 2.599 ( 0.000 -6.293 -0.000) 6.293 2.653 ( 0.000 -8.902 -0.000) 8.902 2.778 ( 0.000 -24.172 -0.000) 24.172 3.300 ( 0.000 -20.948 -0.000) 20.948 4.140 ( -0.000 0.413 0.000) 0.413 4.216 ( 0.000 -1.192 -0.000) 1.192 4.455 ( 0.000 -0.765 -0.000) 0.765 4.616 ( 0.000 -2.969 -0.000) 2.969 4.984 ( 0.000 -3.331 -0.000) 3.331 5.089 ( 0.000 -0.701 -0.000) 0.701 5.222 ( 0.000 -4.923 -0.000) 4.923 5.536 ( -0.000 0.189 0.000) 0.189 5.567 ( -0.000 0.619 0.000) 0.619 5.815 ( 0.000 -3.871 -0.000) 3.871 5.894 ( 0.000 -1.362 -0.000) 1.362 6.021 ( 0.000 -0.573 -0.000) 0.573 7.084 ( 0.000 -11.335 -0.000) 11.335 7.409 ( 0.000 -15.067 -0.000) 15.067 ======================= Grid point 227 (70/75) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 23.668 -3.709 -0.000) 23.957 1.735 ( 1.429 -3.152 -0.000) 3.461 1.919 ( -1.286 -7.571 -0.000) 7.679 1.938 ( 4.240 -11.666 -0.000) 12.412 2.120 ( 4.461 -7.587 -0.000) 8.801 2.224 ( 7.786 -15.267 -0.000) 17.137 2.286 ( 9.630 -11.796 -0.000) 15.228 2.505 ( 6.967 -14.112 -0.000) 15.738 2.567 ( 9.259 -8.628 -0.000) 12.656 2.801 ( -1.321 -23.250 -0.000) 23.287 4.160 ( 1.644 -0.468 -0.000) 1.709 4.186 ( 0.561 -2.098 -0.000) 2.172 4.472 ( 1.570 1.186 -0.000) 1.967 4.545 ( -1.021 -2.926 -0.000) 3.099 4.933 ( -2.029 2.053 0.000) 2.886 5.007 ( -6.060 -0.620 0.000) 6.091 5.233 ( 4.052 4.143 0.000) 5.795 5.441 ( -7.790 -2.176 0.000) 8.088 5.610 ( 3.110 -0.287 -0.000) 3.123 5.678 ( 1.192 -6.098 -0.000) 6.213 6.036 ( 14.030 -3.936 -0.000) 14.571 6.133 ( 9.125 -6.159 -0.000) 11.009 6.930 ( 15.483 -16.205 -0.000) 22.413 7.096 ( 7.405 -22.111 -0.000) 23.318 ======================= Grid point 256 (71/75) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.000 0.000 -7.594) 7.594 0.971 ( 0.000 0.000 -7.594) 7.594 1.716 ( -0.000 -0.000 0.773) 0.773 1.716 ( -0.000 -0.000 0.773) 0.773 1.787 ( 0.000 0.000 -13.602) 13.602 1.834 ( -0.000 -0.000 3.650) 3.650 1.834 ( -0.000 -0.000 3.650) 3.650 2.239 ( -0.000 -0.000 11.873) 11.873 2.266 ( 0.000 0.000 -1.569) 1.569 2.266 ( 0.000 0.000 -1.569) 1.569 4.015 ( 0.000 0.000 -0.232) 0.232 4.318 ( -0.000 -0.000 9.213) 9.213 4.443 ( 0.000 0.000 -0.024) 0.024 4.649 ( -0.000 -0.000 7.906) 7.906 5.094 ( -0.000 -0.000 1.288) 1.288 5.094 ( -0.000 -0.000 1.288) 1.288 5.250 ( 0.000 0.000 -21.822) 21.822 5.542 ( 0.000 0.000 -0.513) 0.513 5.542 ( 0.000 0.000 -0.513) 0.513 5.834 ( -0.000 -0.000 0.399) 0.399 5.834 ( -0.000 -0.000 0.399) 0.399 5.989 ( 0.000 0.000 -0.240) 0.240 5.989 ( 0.000 0.000 -0.240) 0.240 6.374 ( -0.000 -0.000 25.251) 25.251 ======================= Grid point 267 (72/75) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 0.000 -4.618 -0.000) 4.618 1.746 ( 0.000 -5.142 -0.000) 5.142 1.845 ( 0.000 -4.917 -0.000) 4.917 1.950 ( 0.000 -7.615 -0.000) 7.615 2.065 ( 0.000 -10.687 -0.000) 10.687 2.109 ( 0.000 -12.979 -0.000) 12.979 2.247 ( 0.000 -24.672 -0.000) 24.672 2.430 ( 0.000 -13.041 -0.000) 13.041 2.459 ( 0.000 -7.237 -0.000) 7.237 2.818 ( 0.000 -25.070 -0.000) 25.070 4.142 ( 0.000 -0.387 -0.000) 0.387 4.180 ( 0.000 -2.304 -0.000) 2.304 4.457 ( -0.000 1.025 0.000) 1.025 4.556 ( 0.000 -2.826 -0.000) 2.826 4.961 ( -0.000 1.611 0.000) 1.611 5.080 ( 0.000 -0.233 -0.000) 0.233 5.198 ( -0.000 3.727 0.000) 3.727 5.541 ( -0.000 0.250 0.000) 0.250 5.584 ( -0.000 0.730 0.000) 0.730 5.683 ( 0.000 -8.086 -0.000) 8.086 5.865 ( 0.000 -1.473 -0.000) 1.473 6.008 ( 0.000 -0.682 -0.000) 0.682 6.759 ( 0.000 -20.752 -0.000) 20.752 7.018 ( 0.000 -24.038 -0.000) 24.038 ======================= Grid point 269 (73/75) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 2.315 -24.984 -0.000) 25.091 1.398 ( 24.984 -2.315 -0.000) 25.091 1.797 ( 1.182 -4.285 -0.000) 4.445 1.797 ( 4.285 -1.182 -0.000) 4.445 1.974 ( 7.356 -7.573 0.000) 10.557 1.974 ( 7.573 -7.356 0.000) 10.557 2.179 ( 3.487 -15.249 -0.000) 15.642 2.179 ( 15.249 -3.487 -0.000) 15.642 2.447 ( 3.662 -11.284 -0.000) 11.864 2.447 ( 11.284 -3.662 -0.000) 11.864 4.145 ( 1.239 -1.291 0.000) 1.789 4.145 ( 1.291 -1.239 0.000) 1.789 4.499 ( -0.182 -0.657 0.000) 0.682 4.499 ( 0.657 0.182 0.000) 0.682 5.022 ( -5.308 1.584 0.000) 5.539 5.022 ( -1.584 5.308 0.000) 5.539 5.380 ( -9.504 -1.280 0.000) 9.590 5.380 ( 1.280 9.504 0.000) 9.590 5.600 ( 0.789 -1.281 0.000) 1.505 5.600 ( 1.281 -0.789 0.000) 1.505 5.983 ( 1.305 -8.887 0.000) 8.982 5.983 ( 8.887 -1.305 0.000) 8.982 6.614 ( 16.919 -20.636 0.000) 26.685 6.614 ( 20.636 -16.919 0.000) 26.685 ======================= Grid point 308 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 0.000 -3.470 -0.000) 3.470 1.375 ( 0.000 -25.856 -0.000) 25.856 1.757 ( 0.000 -3.493 -0.000) 3.493 1.808 ( 0.000 -6.716 -0.000) 6.716 1.867 ( 0.000 -8.144 -0.000) 8.144 1.879 ( 0.000 -9.341 -0.000) 9.341 2.018 ( 0.000 -1.504 -0.000) 1.504 2.153 ( 0.000 -13.053 -0.000) 13.053 2.334 ( 0.000 -4.805 -0.000) 4.805 2.413 ( 0.000 -13.425 -0.000) 13.425 4.127 ( 0.000 -0.884 -0.000) 0.884 4.136 ( 0.000 -1.798 -0.000) 1.798 4.483 ( -0.000 1.159 0.000) 1.159 4.511 ( 0.000 -1.587 -0.000) 1.587 5.038 ( -0.000 4.460 0.000) 4.460 5.078 ( -0.000 0.029 0.000) 0.029 5.389 ( -0.000 14.612 0.000) 14.612 5.546 ( -0.000 0.226 0.000) 0.226 5.583 ( -0.000 1.340 0.000) 1.340 5.601 ( -0.000 1.887 0.000) 1.887 5.840 ( 0.000 -0.954 -0.000) 0.954 5.996 ( 0.000 -0.436 -0.000) 0.436 6.288 ( 0.000 -25.303 -0.000) 25.303 6.477 ( 0.000 -29.069 -0.000) 29.069 ======================= Grid point 350 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 0.000 0.000 -0.000) 0.000 1.056 ( 0.000 0.000 -0.000) 0.000 1.720 ( 0.000 0.000 -0.000) 0.000 1.720 ( 0.000 0.000 -0.000) 0.000 1.780 ( -0.000 -0.000 0.000) 0.000 1.780 ( -0.000 -0.000 0.000) 0.000 2.015 ( 0.000 0.000 -8.821) 8.821 2.015 ( -0.000 -0.000 8.821) 8.821 2.284 ( 0.000 0.000 -0.000) 0.000 2.284 ( 0.000 0.000 -0.000) 0.000 4.117 ( 0.000 0.000 -8.036) 8.036 4.117 ( -0.000 -0.000 8.036) 8.036 4.495 ( 0.000 0.000 -4.931) 4.931 4.495 ( -0.000 -0.000 4.931) 4.931 5.079 ( 0.000 0.000 -0.000) 0.000 5.079 ( 0.000 0.000 -0.000) 0.000 5.548 ( 0.000 0.000 -0.000) 0.000 5.548 ( 0.000 0.000 -0.000) 0.000 5.796 ( 0.000 0.000 -26.327) 26.327 5.796 ( -0.000 -0.000 26.327) 26.327 5.830 ( 0.000 0.000 -0.000) 0.000 5.830 ( 0.000 0.000 -0.000) 0.000 5.991 ( 0.000 0.000 -0.000) 0.000 5.991 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15552 10.0 941.484 941.484 715.552 -0.000 -0.000 -0.000 3/15552 20.0 232.090 232.090 134.089 -0.000 -0.000 -0.000 3/15552 30.0 108.542 108.542 46.798 -0.000 -0.000 -0.000 3/15552 40.0 63.329 63.329 23.592 -0.000 -0.000 -0.000 3/15552 50.0 41.694 41.694 14.740 -0.000 -0.000 -0.000 3/15552 60.0 29.952 29.952 10.433 -0.000 -0.000 -0.000 3/15552 70.0 22.976 22.976 7.991 -0.000 -0.000 -0.000 3/15552 80.0 18.508 18.508 6.453 -0.000 -0.000 -0.000 3/15552 90.0 15.461 15.461 5.409 -0.000 -0.000 -0.000 3/15552 100.0 13.275 13.275 4.659 -0.000 -0.000 -0.000 3/15552 110.0 11.638 11.638 4.095 -0.000 -0.000 -0.000 3/15552 120.0 10.370 10.370 3.657 -0.000 -0.000 -0.000 3/15552 130.0 9.360 9.360 3.307 -0.000 -0.000 -0.000 3/15552 140.0 8.536 8.536 3.020 -0.000 -0.000 -0.000 3/15552 150.0 7.851 7.851 2.781 -0.000 -0.000 -0.000 3/15552 160.0 7.273 7.273 2.579 -0.000 -0.000 -0.000 3/15552 170.0 6.778 6.778 2.405 -0.000 -0.000 -0.000 3/15552 180.0 6.348 6.348 2.254 -0.000 -0.000 -0.000 3/15552 190.0 5.972 5.972 2.121 -0.000 -0.000 -0.000 3/15552 200.0 5.640 5.640 2.004 -0.000 -0.000 -0.000 3/15552 210.0 5.344 5.344 1.900 -0.000 -0.000 -0.000 3/15552 220.0 5.079 5.079 1.806 -0.000 -0.000 -0.000 3/15552 230.0 4.839 4.839 1.721 -0.000 -0.000 -0.000 3/15552 240.0 4.622 4.622 1.644 -0.000 -0.000 -0.000 3/15552 250.0 4.425 4.425 1.574 -0.000 -0.000 -0.000 3/15552 260.0 4.244 4.244 1.510 -0.000 -0.000 -0.000 3/15552 270.0 4.077 4.077 1.451 -0.000 -0.000 -0.000 3/15552 280.0 3.924 3.924 1.397 -0.000 -0.000 -0.000 3/15552 290.0 3.782 3.782 1.346 -0.000 -0.000 -0.000 3/15552 300.0 3.650 3.650 1.299 -0.000 -0.000 -0.000 3/15552 310.0 3.527 3.527 1.256 -0.000 -0.000 -0.000 3/15552 320.0 3.413 3.413 1.215 -0.000 -0.000 -0.000 3/15552 330.0 3.305 3.305 1.177 -0.000 -0.000 -0.000 3/15552 340.0 3.205 3.205 1.141 -0.000 -0.000 -0.000 3/15552 350.0 3.110 3.110 1.107 -0.000 -0.000 -0.000 3/15552 360.0 3.021 3.021 1.076 -0.000 -0.000 -0.000 3/15552 370.0 2.937 2.937 1.046 -0.000 -0.000 -0.000 3/15552 380.0 2.858 2.858 1.018 -0.000 -0.000 -0.000 3/15552 390.0 2.783 2.783 0.991 -0.000 -0.000 -0.000 3/15552 400.0 2.712 2.712 0.966 -0.000 -0.000 -0.000 3/15552 410.0 2.644 2.644 0.941 -0.000 -0.000 -0.000 3/15552 420.0 2.580 2.580 0.919 -0.000 -0.000 -0.000 3/15552 430.0 2.519 2.519 0.897 -0.000 -0.000 -0.000 3/15552 440.0 2.461 2.461 0.876 -0.000 -0.000 -0.000 3/15552 450.0 2.405 2.405 0.856 -0.000 -0.000 -0.000 3/15552 460.0 2.352 2.352 0.837 -0.000 -0.000 -0.000 3/15552 470.0 2.301 2.301 0.819 -0.000 -0.000 -0.000 3/15552 480.0 2.252 2.252 0.802 -0.000 -0.000 -0.000 3/15552 490.0 2.206 2.206 0.785 -0.000 -0.000 -0.000 3/15552 500.0 2.161 2.161 0.769 -0.000 -0.000 -0.000 3/15552 510.0 2.118 2.118 0.754 -0.000 -0.000 -0.000 3/15552 520.0 2.077 2.077 0.739 -0.000 -0.000 -0.000 3/15552 530.0 2.037 2.037 0.725 -0.000 -0.000 -0.000 3/15552 540.0 1.999 1.999 0.712 -0.000 -0.000 -0.000 3/15552 550.0 1.963 1.963 0.699 -0.000 -0.000 -0.000 3/15552 560.0 1.927 1.927 0.686 -0.000 -0.000 -0.000 3/15552 570.0 1.893 1.893 0.674 -0.000 -0.000 -0.000 3/15552 580.0 1.860 1.860 0.662 -0.000 -0.000 -0.000 3/15552 590.0 1.828 1.828 0.651 -0.000 -0.000 -0.000 3/15552 600.0 1.798 1.798 0.640 -0.000 -0.000 -0.000 3/15552 610.0 1.768 1.768 0.629 -0.000 -0.000 -0.000 3/15552 620.0 1.739 1.739 0.619 -0.000 -0.000 -0.000 3/15552 630.0 1.711 1.711 0.609 -0.000 -0.000 -0.000 3/15552 640.0 1.685 1.685 0.600 -0.000 -0.000 -0.000 3/15552 650.0 1.658 1.658 0.590 -0.000 -0.000 -0.000 3/15552 660.0 1.633 1.633 0.581 -0.000 -0.000 -0.000 3/15552 670.0 1.609 1.609 0.573 -0.000 -0.000 -0.000 3/15552 680.0 1.585 1.585 0.564 -0.000 -0.000 -0.000 3/15552 690.0 1.562 1.562 0.556 -0.000 -0.000 -0.000 3/15552 700.0 1.539 1.539 0.548 -0.000 -0.000 -0.000 3/15552 710.0 1.518 1.518 0.540 -0.000 -0.000 -0.000 3/15552 720.0 1.496 1.496 0.533 -0.000 -0.000 -0.000 3/15552 730.0 1.476 1.476 0.525 -0.000 -0.000 -0.000 3/15552 740.0 1.456 1.456 0.518 -0.000 -0.000 -0.000 3/15552 750.0 1.436 1.436 0.511 -0.000 -0.000 -0.000 3/15552 760.0 1.417 1.417 0.504 -0.000 -0.000 -0.000 3/15552 770.0 1.399 1.399 0.498 -0.000 -0.000 -0.000 3/15552 780.0 1.381 1.381 0.491 -0.000 -0.000 -0.000 3/15552 790.0 1.363 1.363 0.485 -0.000 -0.000 -0.000 3/15552 800.0 1.346 1.346 0.479 -0.000 -0.000 -0.000 3/15552 810.0 1.330 1.330 0.473 -0.000 -0.000 -0.000 3/15552 820.0 1.313 1.313 0.467 -0.000 -0.000 -0.000 3/15552 830.0 1.298 1.298 0.462 -0.000 -0.000 -0.000 3/15552 840.0 1.282 1.282 0.456 -0.000 -0.000 -0.000 3/15552 850.0 1.267 1.267 0.451 -0.000 -0.000 -0.000 3/15552 860.0 1.252 1.252 0.446 -0.000 -0.000 -0.000 3/15552 870.0 1.238 1.238 0.440 -0.000 -0.000 -0.000 3/15552 880.0 1.224 1.224 0.435 -0.000 -0.000 -0.000 3/15552 890.0 1.210 1.210 0.430 -0.000 -0.000 -0.000 3/15552 900.0 1.196 1.196 0.426 -0.000 -0.000 -0.000 3/15552 910.0 1.183 1.183 0.421 -0.000 -0.000 -0.000 3/15552 920.0 1.170 1.170 0.416 -0.000 -0.000 -0.000 3/15552 930.0 1.158 1.158 0.412 -0.000 -0.000 -0.000 3/15552 940.0 1.145 1.145 0.408 -0.000 -0.000 -0.000 3/15552 950.0 1.133 1.133 0.403 -0.000 -0.000 -0.000 3/15552 960.0 1.122 1.122 0.399 -0.000 -0.000 -0.000 3/15552 970.0 1.110 1.110 0.395 -0.000 -0.000 -0.000 3/15552 980.0 1.099 1.099 0.391 -0.000 -0.000 -0.000 3/15552 990.0 1.087 1.087 0.387 -0.000 -0.000 -0.000 3/15552 1000.0 1.077 1.077 0.383 -0.000 -0.000 -0.000 3/15552 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:26:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|