----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:36:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 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 -2.864852115000000 2.864852115000000 6.052558530000000 b 2.864852115000000 -2.864852115000000 6.052558530000000 c 2.864852115000000 2.864852115000000 -6.052558530000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 *3 La 0.25000000000000 0.75000000000000 0.50000000000000 138.905 4 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 *5 S 0.48527449826141 0.98527449826141 0.50000000000000 32.065 6 S 0.01472550173859 0.51472550173859 0.50000000000000 32.065 7 S 0.73527449826141 0.73527449826141 0.00000000000000 32.065 8 S 0.26472550173859 0.26472550173859 0.00000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.729704230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.729704230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.105117060000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 2 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 4 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 2 *5 La 0.50000000000000 0.00000000000000 0.25000000000000 138.905 > 3 6 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 > 4 7 La 0.00000000000000 0.50000000000000 0.75000000000000 138.905 > 3 8 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 4 *9 S 0.50000000000000 0.00000000000000 0.48527449826141 32.065 > 5 10 S 0.50000000000000 0.00000000000000 0.01472550173859 32.065 > 6 11 S 0.50000000000000 0.50000000000000 0.23527449826141 32.065 > 7 12 S 0.00000000000000 0.00000000000000 0.26472550173859 32.065 > 8 13 S 0.00000000000000 0.50000000000000 0.98527449826141 32.065 > 5 14 S 0.00000000000000 0.50000000000000 0.51472550173859 32.065 > 6 15 S 0.00000000000000 0.00000000000000 0.73527449826141 32.065 > 7 16 S 0.50000000000000 0.50000000000000 0.76472550173859 32.065 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.189112690000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.189112690000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.105117060000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 1 5 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 1 6 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 1 7 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 1 8 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 1 9 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 1 10 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 2 11 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 2 12 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 2 13 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 2 14 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 2 15 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 2 16 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 2 17 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 2 18 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 2 19 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 1 20 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 1 21 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 1 22 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 1 23 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 24 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 1 25 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 1 26 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 1 27 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 1 28 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 2 29 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 2 30 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 2 31 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 2 32 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 2 33 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 2 34 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 2 35 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 2 36 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 2 *37 La 0.16666666666667 0.00000000000000 0.25000000000000 138.905 > 3 38 La 0.50000000000000 0.00000000000000 0.25000000000000 138.905 > 3 39 La 0.83333333333333 0.00000000000000 0.25000000000000 138.905 > 3 40 La 0.16666666666667 0.33333333333333 0.25000000000000 138.905 > 3 41 La 0.50000000000000 0.33333333333333 0.25000000000000 138.905 > 3 42 La 0.83333333333333 0.33333333333333 0.25000000000000 138.905 > 3 43 La 0.16666666666667 0.66666666666667 0.25000000000000 138.905 > 3 44 La 0.50000000000000 0.66666666666667 0.25000000000000 138.905 > 3 45 La 0.83333333333333 0.66666666666667 0.25000000000000 138.905 > 3 46 La 0.16666666666667 0.16666666666667 0.00000000000000 138.905 > 4 47 La 0.50000000000000 0.16666666666667 0.00000000000000 138.905 > 4 48 La 0.83333333333333 0.16666666666667 0.00000000000000 138.905 > 4 49 La 0.16666666666667 0.50000000000000 0.00000000000000 138.905 > 4 50 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 > 4 51 La 0.83333333333333 0.50000000000000 0.00000000000000 138.905 > 4 52 La 0.16666666666667 0.83333333333333 0.00000000000000 138.905 > 4 53 La 0.50000000000000 0.83333333333333 0.00000000000000 138.905 > 4 54 La 0.83333333333333 0.83333333333333 0.00000000000000 138.905 > 4 55 La 0.00000000000000 0.16666666666667 0.75000000000000 138.905 > 3 56 La 0.33333333333333 0.16666666666667 0.75000000000000 138.905 > 3 57 La 0.66666666666667 0.16666666666667 0.75000000000000 138.905 > 3 58 La 0.00000000000000 0.50000000000000 0.75000000000000 138.905 > 3 59 La 0.33333333333333 0.50000000000000 0.75000000000000 138.905 > 3 60 La 0.66666666666667 0.50000000000000 0.75000000000000 138.905 > 3 61 La 0.00000000000000 0.83333333333333 0.75000000000000 138.905 > 3 62 La 0.33333333333333 0.83333333333333 0.75000000000000 138.905 > 3 63 La 0.66666666666667 0.83333333333333 0.75000000000000 138.905 > 3 64 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 4 65 La 0.33333333333333 0.00000000000000 0.50000000000000 138.905 > 4 66 La 0.66666666666667 0.00000000000000 0.50000000000000 138.905 > 4 67 La 0.00000000000000 0.33333333333333 0.50000000000000 138.905 > 4 68 La 0.33333333333333 0.33333333333333 0.50000000000000 138.905 > 4 69 La 0.66666666666667 0.33333333333333 0.50000000000000 138.905 > 4 70 La 0.00000000000000 0.66666666666667 0.50000000000000 138.905 > 4 71 La 0.33333333333333 0.66666666666667 0.50000000000000 138.905 > 4 72 La 0.66666666666667 0.66666666666667 0.50000000000000 138.905 > 4 *73 S 0.16666666666667 0.00000000000000 0.48527449826141 32.065 > 5 74 S 0.50000000000000 0.00000000000000 0.48527449826141 32.065 > 5 75 S 0.83333333333333 0.00000000000000 0.48527449826141 32.065 > 5 76 S 0.16666666666667 0.33333333333333 0.48527449826141 32.065 > 5 77 S 0.50000000000000 0.33333333333333 0.48527449826141 32.065 > 5 78 S 0.83333333333333 0.33333333333333 0.48527449826141 32.065 > 5 79 S 0.16666666666667 0.66666666666667 0.48527449826141 32.065 > 5 80 S 0.50000000000000 0.66666666666667 0.48527449826141 32.065 > 5 81 S 0.83333333333333 0.66666666666667 0.48527449826141 32.065 > 5 82 S 0.16666666666667 0.00000000000000 0.01472550173859 32.065 > 6 83 S 0.50000000000000 0.00000000000000 0.01472550173859 32.065 > 6 84 S 0.83333333333333 0.00000000000000 0.01472550173859 32.065 > 6 85 S 0.16666666666667 0.33333333333333 0.01472550173859 32.065 > 6 86 S 0.50000000000000 0.33333333333333 0.01472550173859 32.065 > 6 87 S 0.83333333333333 0.33333333333333 0.01472550173859 32.065 > 6 88 S 0.16666666666667 0.66666666666667 0.01472550173859 32.065 > 6 89 S 0.50000000000000 0.66666666666667 0.01472550173859 32.065 > 6 90 S 0.83333333333333 0.66666666666667 0.01472550173859 32.065 > 6 91 S 0.16666666666667 0.16666666666667 0.23527449826141 32.065 > 7 92 S 0.50000000000000 0.16666666666667 0.23527449826141 32.065 > 7 93 S 0.83333333333333 0.16666666666667 0.23527449826141 32.065 > 7 94 S 0.16666666666667 0.50000000000000 0.23527449826141 32.065 > 7 95 S 0.50000000000000 0.50000000000000 0.23527449826141 32.065 > 7 96 S 0.83333333333333 0.50000000000000 0.23527449826141 32.065 > 7 97 S 0.16666666666667 0.83333333333333 0.23527449826141 32.065 > 7 98 S 0.50000000000000 0.83333333333333 0.23527449826141 32.065 > 7 99 S 0.83333333333333 0.83333333333333 0.23527449826141 32.065 > 7 100 S 0.00000000000000 0.00000000000000 0.26472550173859 32.065 > 8 101 S 0.33333333333333 0.00000000000000 0.26472550173859 32.065 > 8 102 S 0.66666666666667 0.00000000000000 0.26472550173859 32.065 > 8 103 S 0.00000000000000 0.33333333333333 0.26472550173859 32.065 > 8 104 S 0.33333333333333 0.33333333333333 0.26472550173859 32.065 > 8 105 S 0.66666666666667 0.33333333333333 0.26472550173859 32.065 > 8 106 S 0.00000000000000 0.66666666666667 0.26472550173859 32.065 > 8 107 S 0.33333333333333 0.66666666666667 0.26472550173859 32.065 > 8 108 S 0.66666666666667 0.66666666666667 0.26472550173859 32.065 > 8 109 S 0.00000000000000 0.16666666666667 0.98527449826141 32.065 > 5 110 S 0.33333333333333 0.16666666666667 0.98527449826141 32.065 > 5 111 S 0.66666666666667 0.16666666666667 0.98527449826141 32.065 > 5 112 S 0.00000000000000 0.50000000000000 0.98527449826141 32.065 > 5 113 S 0.33333333333333 0.50000000000000 0.98527449826141 32.065 > 5 114 S 0.66666666666667 0.50000000000000 0.98527449826141 32.065 > 5 115 S 0.00000000000000 0.83333333333333 0.98527449826141 32.065 > 5 116 S 0.33333333333333 0.83333333333333 0.98527449826141 32.065 > 5 117 S 0.66666666666667 0.83333333333333 0.98527449826141 32.065 > 5 118 S 0.00000000000000 0.16666666666667 0.51472550173859 32.065 > 6 119 S 0.33333333333333 0.16666666666667 0.51472550173859 32.065 > 6 120 S 0.66666666666667 0.16666666666667 0.51472550173859 32.065 > 6 121 S 0.00000000000000 0.50000000000000 0.51472550173859 32.065 > 6 122 S 0.33333333333333 0.50000000000000 0.51472550173859 32.065 > 6 123 S 0.66666666666667 0.50000000000000 0.51472550173859 32.065 > 6 124 S 0.00000000000000 0.83333333333333 0.51472550173859 32.065 > 6 125 S 0.33333333333333 0.83333333333333 0.51472550173859 32.065 > 6 126 S 0.66666666666667 0.83333333333333 0.51472550173859 32.065 > 6 127 S 0.00000000000000 0.00000000000000 0.73527449826141 32.065 > 7 128 S 0.33333333333333 0.00000000000000 0.73527449826141 32.065 > 7 129 S 0.66666666666667 0.00000000000000 0.73527449826141 32.065 > 7 130 S 0.00000000000000 0.33333333333333 0.73527449826141 32.065 > 7 131 S 0.33333333333333 0.33333333333333 0.73527449826141 32.065 > 7 132 S 0.66666666666667 0.33333333333333 0.73527449826141 32.065 > 7 133 S 0.00000000000000 0.66666666666667 0.73527449826141 32.065 > 7 134 S 0.33333333333333 0.66666666666667 0.73527449826141 32.065 > 7 135 S 0.66666666666667 0.66666666666667 0.73527449826141 32.065 > 7 136 S 0.16666666666667 0.16666666666667 0.76472550173859 32.065 > 8 137 S 0.50000000000000 0.16666666666667 0.76472550173859 32.065 > 8 138 S 0.83333333333333 0.16666666666667 0.76472550173859 32.065 > 8 139 S 0.16666666666667 0.50000000000000 0.76472550173859 32.065 > 8 140 S 0.50000000000000 0.50000000000000 0.76472550173859 32.065 > 8 141 S 0.83333333333333 0.50000000000000 0.76472550173859 32.065 > 8 142 S 0.16666666666667 0.83333333333333 0.76472550173859 32.065 > 8 143 S 0.50000000000000 0.83333333333333 0.76472550173859 32.065 > 8 144 S 0.83333333333333 0.83333333333333 0.76472550173859 32.065 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6779646 0.0000000 0.0000000 0.0000000 5.6779646 0.0000000 0.0000000 0.0000000 5.4176130 -------------------------- Born effective charges -------------------------- 1 Na 1.1000637 0.0000000 0.0000000 0.0000000 1.1000637 0.0000000 0.0000000 0.0000000 1.1815941 2 Na 1.1000637 0.0000000 0.0000000 0.0000000 1.1000637 0.0000000 0.0000000 0.0000000 1.1815941 3 La 4.2559598 0.0000000 0.0000000 0.0000000 4.2559598 0.0000000 0.0000000 0.0000000 3.7906008 4 La 4.2559598 0.0000000 0.0000000 0.0000000 4.2559598 0.0000000 0.0000000 0.0000000 3.7906008 5 S -3.8591144 0.0000000 0.0000000 0.0000000 -1.4969091 0.0000000 0.0000000 0.0000000 -2.4860975 6 S -1.4969091 0.0000000 0.0000000 0.0000000 -3.8591144 0.0000000 0.0000000 0.0000000 -2.4860975 7 S -1.4969091 0.0000000 0.0000000 0.0000000 -3.8591144 0.0000000 0.0000000 0.0000000 -2.4860975 8 S -3.8591144 0.0000000 0.0000000 0.0000000 -1.4969091 0.0000000 0.0000000 0.0000000 -2.4860975 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.335 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.342 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:36:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:36:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 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 -2.864852115000000 2.864852115000000 6.052558530000000 b 2.864852115000000 -2.864852115000000 6.052558530000000 c 2.864852115000000 2.864852115000000 -6.052558530000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 3 La 0.25000000000000 0.75000000000000 0.50000000000000 138.905 4 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 5 S 0.48527449826141 0.98527449826141 0.50000000000000 32.065 6 S 0.01472550173859 0.51472550173859 0.50000000000000 32.065 7 S 0.73527449826141 0.73527449826141 0.00000000000000 32.065 8 S 0.26472550173859 0.26472550173859 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.189112690000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.189112690000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.105117060000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 1 5 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 1 6 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 1 7 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 1 8 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 1 9 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 1 10 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 10 11 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 10 12 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 10 13 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 10 14 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 10 15 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 10 16 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 10 17 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 10 18 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 10 19 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 1 20 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 1 21 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 1 22 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 1 23 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 24 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 1 25 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 1 26 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 1 27 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 1 28 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 10 29 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 10 30 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 10 31 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 10 32 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 10 33 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 10 34 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 10 35 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 10 36 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 10 37 La 0.16666666666667 0.00000000000000 0.25000000000000 138.905 > 37 38 La 0.50000000000000 0.00000000000000 0.25000000000000 138.905 > 37 39 La 0.83333333333333 0.00000000000000 0.25000000000000 138.905 > 37 40 La 0.16666666666667 0.33333333333333 0.25000000000000 138.905 > 37 41 La 0.50000000000000 0.33333333333333 0.25000000000000 138.905 > 37 42 La 0.83333333333333 0.33333333333333 0.25000000000000 138.905 > 37 43 La 0.16666666666667 0.66666666666667 0.25000000000000 138.905 > 37 44 La 0.50000000000000 0.66666666666667 0.25000000000000 138.905 > 37 45 La 0.83333333333333 0.66666666666667 0.25000000000000 138.905 > 37 46 La 0.16666666666667 0.16666666666667 0.00000000000000 138.905 > 46 47 La 0.50000000000000 0.16666666666667 0.00000000000000 138.905 > 46 48 La 0.83333333333333 0.16666666666667 0.00000000000000 138.905 > 46 49 La 0.16666666666667 0.50000000000000 0.00000000000000 138.905 > 46 50 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 > 46 51 La 0.83333333333333 0.50000000000000 0.00000000000000 138.905 > 46 52 La 0.16666666666667 0.83333333333333 0.00000000000000 138.905 > 46 53 La 0.50000000000000 0.83333333333333 0.00000000000000 138.905 > 46 54 La 0.83333333333333 0.83333333333333 0.00000000000000 138.905 > 46 55 La 0.00000000000000 0.16666666666667 0.75000000000000 138.905 > 37 56 La 0.33333333333333 0.16666666666667 0.75000000000000 138.905 > 37 57 La 0.66666666666667 0.16666666666667 0.75000000000000 138.905 > 37 58 La 0.00000000000000 0.50000000000000 0.75000000000000 138.905 > 37 59 La 0.33333333333333 0.50000000000000 0.75000000000000 138.905 > 37 60 La 0.66666666666667 0.50000000000000 0.75000000000000 138.905 > 37 61 La 0.00000000000000 0.83333333333333 0.75000000000000 138.905 > 37 62 La 0.33333333333333 0.83333333333333 0.75000000000000 138.905 > 37 63 La 0.66666666666667 0.83333333333333 0.75000000000000 138.905 > 37 64 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 46 65 La 0.33333333333333 0.00000000000000 0.50000000000000 138.905 > 46 66 La 0.66666666666667 0.00000000000000 0.50000000000000 138.905 > 46 67 La 0.00000000000000 0.33333333333333 0.50000000000000 138.905 > 46 68 La 0.33333333333333 0.33333333333333 0.50000000000000 138.905 > 46 69 La 0.66666666666667 0.33333333333333 0.50000000000000 138.905 > 46 70 La 0.00000000000000 0.66666666666667 0.50000000000000 138.905 > 46 71 La 0.33333333333333 0.66666666666667 0.50000000000000 138.905 > 46 72 La 0.66666666666667 0.66666666666667 0.50000000000000 138.905 > 46 73 S 0.16666666666667 0.00000000000000 0.48527449826141 32.065 > 73 74 S 0.50000000000000 0.00000000000000 0.48527449826141 32.065 > 73 75 S 0.83333333333333 0.00000000000000 0.48527449826141 32.065 > 73 76 S 0.16666666666667 0.33333333333333 0.48527449826141 32.065 > 73 77 S 0.50000000000000 0.33333333333333 0.48527449826141 32.065 > 73 78 S 0.83333333333333 0.33333333333333 0.48527449826141 32.065 > 73 79 S 0.16666666666667 0.66666666666667 0.48527449826141 32.065 > 73 80 S 0.50000000000000 0.66666666666667 0.48527449826141 32.065 > 73 81 S 0.83333333333333 0.66666666666667 0.48527449826141 32.065 > 73 82 S 0.16666666666667 0.00000000000000 0.01472550173859 32.065 > 82 83 S 0.50000000000000 0.00000000000000 0.01472550173859 32.065 > 82 84 S 0.83333333333333 0.00000000000000 0.01472550173859 32.065 > 82 85 S 0.16666666666667 0.33333333333333 0.01472550173859 32.065 > 82 86 S 0.50000000000000 0.33333333333333 0.01472550173859 32.065 > 82 87 S 0.83333333333333 0.33333333333333 0.01472550173859 32.065 > 82 88 S 0.16666666666667 0.66666666666667 0.01472550173859 32.065 > 82 89 S 0.50000000000000 0.66666666666667 0.01472550173859 32.065 > 82 90 S 0.83333333333333 0.66666666666667 0.01472550173859 32.065 > 82 91 S 0.16666666666667 0.16666666666667 0.23527449826141 32.065 > 91 92 S 0.50000000000000 0.16666666666667 0.23527449826141 32.065 > 91 93 S 0.83333333333333 0.16666666666667 0.23527449826141 32.065 > 91 94 S 0.16666666666667 0.50000000000000 0.23527449826141 32.065 > 91 95 S 0.50000000000000 0.50000000000000 0.23527449826141 32.065 > 91 96 S 0.83333333333333 0.50000000000000 0.23527449826141 32.065 > 91 97 S 0.16666666666667 0.83333333333333 0.23527449826141 32.065 > 91 98 S 0.50000000000000 0.83333333333333 0.23527449826141 32.065 > 91 99 S 0.83333333333333 0.83333333333333 0.23527449826141 32.065 > 91 100 S 0.00000000000000 0.00000000000000 0.26472550173859 32.065 > 100 101 S 0.33333333333333 0.00000000000000 0.26472550173859 32.065 > 100 102 S 0.66666666666667 0.00000000000000 0.26472550173859 32.065 > 100 103 S 0.00000000000000 0.33333333333333 0.26472550173859 32.065 > 100 104 S 0.33333333333333 0.33333333333333 0.26472550173859 32.065 > 100 105 S 0.66666666666667 0.33333333333333 0.26472550173859 32.065 > 100 106 S 0.00000000000000 0.66666666666667 0.26472550173859 32.065 > 100 107 S 0.33333333333333 0.66666666666667 0.26472550173859 32.065 > 100 108 S 0.66666666666667 0.66666666666667 0.26472550173859 32.065 > 100 109 S 0.00000000000000 0.16666666666667 0.98527449826141 32.065 > 73 110 S 0.33333333333333 0.16666666666667 0.98527449826141 32.065 > 73 111 S 0.66666666666667 0.16666666666667 0.98527449826141 32.065 > 73 112 S 0.00000000000000 0.50000000000000 0.98527449826141 32.065 > 73 113 S 0.33333333333333 0.50000000000000 0.98527449826141 32.065 > 73 114 S 0.66666666666667 0.50000000000000 0.98527449826141 32.065 > 73 115 S 0.00000000000000 0.83333333333333 0.98527449826141 32.065 > 73 116 S 0.33333333333333 0.83333333333333 0.98527449826141 32.065 > 73 117 S 0.66666666666667 0.83333333333333 0.98527449826141 32.065 > 73 118 S 0.00000000000000 0.16666666666667 0.51472550173859 32.065 > 82 119 S 0.33333333333333 0.16666666666667 0.51472550173859 32.065 > 82 120 S 0.66666666666667 0.16666666666667 0.51472550173859 32.065 > 82 121 S 0.00000000000000 0.50000000000000 0.51472550173859 32.065 > 82 122 S 0.33333333333333 0.50000000000000 0.51472550173859 32.065 > 82 123 S 0.66666666666667 0.50000000000000 0.51472550173859 32.065 > 82 124 S 0.00000000000000 0.83333333333333 0.51472550173859 32.065 > 82 125 S 0.33333333333333 0.83333333333333 0.51472550173859 32.065 > 82 126 S 0.66666666666667 0.83333333333333 0.51472550173859 32.065 > 82 127 S 0.00000000000000 0.00000000000000 0.73527449826141 32.065 > 91 128 S 0.33333333333333 0.00000000000000 0.73527449826141 32.065 > 91 129 S 0.66666666666667 0.00000000000000 0.73527449826141 32.065 > 91 130 S 0.00000000000000 0.33333333333333 0.73527449826141 32.065 > 91 131 S 0.33333333333333 0.33333333333333 0.73527449826141 32.065 > 91 132 S 0.66666666666667 0.33333333333333 0.73527449826141 32.065 > 91 133 S 0.00000000000000 0.66666666666667 0.73527449826141 32.065 > 91 134 S 0.33333333333333 0.66666666666667 0.73527449826141 32.065 > 91 135 S 0.66666666666667 0.66666666666667 0.73527449826141 32.065 > 91 136 S 0.16666666666667 0.16666666666667 0.76472550173859 32.065 > 100 137 S 0.50000000000000 0.16666666666667 0.76472550173859 32.065 > 100 138 S 0.83333333333333 0.16666666666667 0.76472550173859 32.065 > 100 139 S 0.16666666666667 0.50000000000000 0.76472550173859 32.065 > 100 140 S 0.50000000000000 0.50000000000000 0.76472550173859 32.065 > 100 141 S 0.83333333333333 0.50000000000000 0.76472550173859 32.065 > 100 142 S 0.16666666666667 0.83333333333333 0.76472550173859 32.065 > 100 143 S 0.50000000000000 0.83333333333333 0.76472550173859 32.065 > 100 144 S 0.83333333333333 0.83333333333333 0.76472550173859 32.065 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6779646 0.0000000 0.0000000 0.0000000 5.6779646 0.0000000 0.0000000 0.0000000 5.4176130 -------------------------- Born effective charges -------------------------- 1 Na 1.1000637 0.0000000 0.0000000 0.0000000 1.1000637 0.0000000 0.0000000 0.0000000 1.1815941 2 Na 1.1000637 0.0000000 0.0000000 0.0000000 1.1000637 0.0000000 0.0000000 0.0000000 1.1815941 3 La 4.2559598 0.0000000 0.0000000 0.0000000 4.2559598 0.0000000 0.0000000 0.0000000 3.7906008 4 La 4.2559598 0.0000000 0.0000000 0.0000000 4.2559598 0.0000000 0.0000000 0.0000000 3.7906008 5 S -3.8591144 0.0000000 0.0000000 0.0000000 -1.4969091 0.0000000 0.0000000 0.0000000 -2.4860975 6 S -1.4969091 0.0000000 0.0000000 0.0000000 -3.8591144 0.0000000 0.0000000 0.0000000 -2.4860975 7 S -1.4969091 0.0000000 0.0000000 0.0000000 -3.8591144 0.0000000 0.0000000 0.0000000 -2.4860975 8 S -3.8591144 0.0000000 0.0000000 0.0000000 -1.4969091 0.0000000 0.0000000 0.0000000 -2.4860975 ---------------------------------------------------------------------------- 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 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 21:36:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:36:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 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 -2.864852115000000 2.864852115000000 6.052558530000000 b 2.864852115000000 -2.864852115000000 6.052558530000000 c 2.864852115000000 2.864852115000000 -6.052558530000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 3 La 0.25000000000000 0.75000000000000 0.50000000000000 138.905 4 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 5 S 0.48527449826141 0.98527449826141 0.50000000000000 32.065 6 S 0.01472550173859 0.51472550173859 0.50000000000000 32.065 7 S 0.73527449826141 0.73527449826141 0.00000000000000 32.065 8 S 0.26472550173859 0.26472550173859 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.189112690000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.189112690000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.105117060000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 1 5 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 1 6 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 1 7 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 1 8 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 1 9 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 1 10 Na 0.00000000000000 0.16666666666667 0.25000000000000 22.990 > 10 11 Na 0.33333333333333 0.16666666666667 0.25000000000000 22.990 > 10 12 Na 0.66666666666667 0.16666666666667 0.25000000000000 22.990 > 10 13 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 10 14 Na 0.33333333333333 0.50000000000000 0.25000000000000 22.990 > 10 15 Na 0.66666666666667 0.50000000000000 0.25000000000000 22.990 > 10 16 Na 0.00000000000000 0.83333333333333 0.25000000000000 22.990 > 10 17 Na 0.33333333333333 0.83333333333333 0.25000000000000 22.990 > 10 18 Na 0.66666666666667 0.83333333333333 0.25000000000000 22.990 > 10 19 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 1 20 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 1 21 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 1 22 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 1 23 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 24 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 1 25 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 1 26 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 1 27 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 1 28 Na 0.16666666666667 0.00000000000000 0.75000000000000 22.990 > 10 29 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 10 30 Na 0.83333333333333 0.00000000000000 0.75000000000000 22.990 > 10 31 Na 0.16666666666667 0.33333333333333 0.75000000000000 22.990 > 10 32 Na 0.50000000000000 0.33333333333333 0.75000000000000 22.990 > 10 33 Na 0.83333333333333 0.33333333333333 0.75000000000000 22.990 > 10 34 Na 0.16666666666667 0.66666666666667 0.75000000000000 22.990 > 10 35 Na 0.50000000000000 0.66666666666667 0.75000000000000 22.990 > 10 36 Na 0.83333333333333 0.66666666666667 0.75000000000000 22.990 > 10 37 La 0.16666666666667 0.00000000000000 0.25000000000000 138.905 > 37 38 La 0.50000000000000 0.00000000000000 0.25000000000000 138.905 > 37 39 La 0.83333333333333 0.00000000000000 0.25000000000000 138.905 > 37 40 La 0.16666666666667 0.33333333333333 0.25000000000000 138.905 > 37 41 La 0.50000000000000 0.33333333333333 0.25000000000000 138.905 > 37 42 La 0.83333333333333 0.33333333333333 0.25000000000000 138.905 > 37 43 La 0.16666666666667 0.66666666666667 0.25000000000000 138.905 > 37 44 La 0.50000000000000 0.66666666666667 0.25000000000000 138.905 > 37 45 La 0.83333333333333 0.66666666666667 0.25000000000000 138.905 > 37 46 La 0.16666666666667 0.16666666666667 0.00000000000000 138.905 > 46 47 La 0.50000000000000 0.16666666666667 0.00000000000000 138.905 > 46 48 La 0.83333333333333 0.16666666666667 0.00000000000000 138.905 > 46 49 La 0.16666666666667 0.50000000000000 0.00000000000000 138.905 > 46 50 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 > 46 51 La 0.83333333333333 0.50000000000000 0.00000000000000 138.905 > 46 52 La 0.16666666666667 0.83333333333333 0.00000000000000 138.905 > 46 53 La 0.50000000000000 0.83333333333333 0.00000000000000 138.905 > 46 54 La 0.83333333333333 0.83333333333333 0.00000000000000 138.905 > 46 55 La 0.00000000000000 0.16666666666667 0.75000000000000 138.905 > 37 56 La 0.33333333333333 0.16666666666667 0.75000000000000 138.905 > 37 57 La 0.66666666666667 0.16666666666667 0.75000000000000 138.905 > 37 58 La 0.00000000000000 0.50000000000000 0.75000000000000 138.905 > 37 59 La 0.33333333333333 0.50000000000000 0.75000000000000 138.905 > 37 60 La 0.66666666666667 0.50000000000000 0.75000000000000 138.905 > 37 61 La 0.00000000000000 0.83333333333333 0.75000000000000 138.905 > 37 62 La 0.33333333333333 0.83333333333333 0.75000000000000 138.905 > 37 63 La 0.66666666666667 0.83333333333333 0.75000000000000 138.905 > 37 64 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 46 65 La 0.33333333333333 0.00000000000000 0.50000000000000 138.905 > 46 66 La 0.66666666666667 0.00000000000000 0.50000000000000 138.905 > 46 67 La 0.00000000000000 0.33333333333333 0.50000000000000 138.905 > 46 68 La 0.33333333333333 0.33333333333333 0.50000000000000 138.905 > 46 69 La 0.66666666666667 0.33333333333333 0.50000000000000 138.905 > 46 70 La 0.00000000000000 0.66666666666667 0.50000000000000 138.905 > 46 71 La 0.33333333333333 0.66666666666667 0.50000000000000 138.905 > 46 72 La 0.66666666666667 0.66666666666667 0.50000000000000 138.905 > 46 73 S 0.16666666666667 0.00000000000000 0.48527449826141 32.065 > 73 74 S 0.50000000000000 0.00000000000000 0.48527449826141 32.065 > 73 75 S 0.83333333333333 0.00000000000000 0.48527449826141 32.065 > 73 76 S 0.16666666666667 0.33333333333333 0.48527449826141 32.065 > 73 77 S 0.50000000000000 0.33333333333333 0.48527449826141 32.065 > 73 78 S 0.83333333333333 0.33333333333333 0.48527449826141 32.065 > 73 79 S 0.16666666666667 0.66666666666667 0.48527449826141 32.065 > 73 80 S 0.50000000000000 0.66666666666667 0.48527449826141 32.065 > 73 81 S 0.83333333333333 0.66666666666667 0.48527449826141 32.065 > 73 82 S 0.16666666666667 0.00000000000000 0.01472550173859 32.065 > 82 83 S 0.50000000000000 0.00000000000000 0.01472550173859 32.065 > 82 84 S 0.83333333333333 0.00000000000000 0.01472550173859 32.065 > 82 85 S 0.16666666666667 0.33333333333333 0.01472550173859 32.065 > 82 86 S 0.50000000000000 0.33333333333333 0.01472550173859 32.065 > 82 87 S 0.83333333333333 0.33333333333333 0.01472550173859 32.065 > 82 88 S 0.16666666666667 0.66666666666667 0.01472550173859 32.065 > 82 89 S 0.50000000000000 0.66666666666667 0.01472550173859 32.065 > 82 90 S 0.83333333333333 0.66666666666667 0.01472550173859 32.065 > 82 91 S 0.16666666666667 0.16666666666667 0.23527449826141 32.065 > 91 92 S 0.50000000000000 0.16666666666667 0.23527449826141 32.065 > 91 93 S 0.83333333333333 0.16666666666667 0.23527449826141 32.065 > 91 94 S 0.16666666666667 0.50000000000000 0.23527449826141 32.065 > 91 95 S 0.50000000000000 0.50000000000000 0.23527449826141 32.065 > 91 96 S 0.83333333333333 0.50000000000000 0.23527449826141 32.065 > 91 97 S 0.16666666666667 0.83333333333333 0.23527449826141 32.065 > 91 98 S 0.50000000000000 0.83333333333333 0.23527449826141 32.065 > 91 99 S 0.83333333333333 0.83333333333333 0.23527449826141 32.065 > 91 100 S 0.00000000000000 0.00000000000000 0.26472550173859 32.065 > 100 101 S 0.33333333333333 0.00000000000000 0.26472550173859 32.065 > 100 102 S 0.66666666666667 0.00000000000000 0.26472550173859 32.065 > 100 103 S 0.00000000000000 0.33333333333333 0.26472550173859 32.065 > 100 104 S 0.33333333333333 0.33333333333333 0.26472550173859 32.065 > 100 105 S 0.66666666666667 0.33333333333333 0.26472550173859 32.065 > 100 106 S 0.00000000000000 0.66666666666667 0.26472550173859 32.065 > 100 107 S 0.33333333333333 0.66666666666667 0.26472550173859 32.065 > 100 108 S 0.66666666666667 0.66666666666667 0.26472550173859 32.065 > 100 109 S 0.00000000000000 0.16666666666667 0.98527449826141 32.065 > 73 110 S 0.33333333333333 0.16666666666667 0.98527449826141 32.065 > 73 111 S 0.66666666666667 0.16666666666667 0.98527449826141 32.065 > 73 112 S 0.00000000000000 0.50000000000000 0.98527449826141 32.065 > 73 113 S 0.33333333333333 0.50000000000000 0.98527449826141 32.065 > 73 114 S 0.66666666666667 0.50000000000000 0.98527449826141 32.065 > 73 115 S 0.00000000000000 0.83333333333333 0.98527449826141 32.065 > 73 116 S 0.33333333333333 0.83333333333333 0.98527449826141 32.065 > 73 117 S 0.66666666666667 0.83333333333333 0.98527449826141 32.065 > 73 118 S 0.00000000000000 0.16666666666667 0.51472550173859 32.065 > 82 119 S 0.33333333333333 0.16666666666667 0.51472550173859 32.065 > 82 120 S 0.66666666666667 0.16666666666667 0.51472550173859 32.065 > 82 121 S 0.00000000000000 0.50000000000000 0.51472550173859 32.065 > 82 122 S 0.33333333333333 0.50000000000000 0.51472550173859 32.065 > 82 123 S 0.66666666666667 0.50000000000000 0.51472550173859 32.065 > 82 124 S 0.00000000000000 0.83333333333333 0.51472550173859 32.065 > 82 125 S 0.33333333333333 0.83333333333333 0.51472550173859 32.065 > 82 126 S 0.66666666666667 0.83333333333333 0.51472550173859 32.065 > 82 127 S 0.00000000000000 0.00000000000000 0.73527449826141 32.065 > 91 128 S 0.33333333333333 0.00000000000000 0.73527449826141 32.065 > 91 129 S 0.66666666666667 0.00000000000000 0.73527449826141 32.065 > 91 130 S 0.00000000000000 0.33333333333333 0.73527449826141 32.065 > 91 131 S 0.33333333333333 0.33333333333333 0.73527449826141 32.065 > 91 132 S 0.66666666666667 0.33333333333333 0.73527449826141 32.065 > 91 133 S 0.00000000000000 0.66666666666667 0.73527449826141 32.065 > 91 134 S 0.33333333333333 0.66666666666667 0.73527449826141 32.065 > 91 135 S 0.66666666666667 0.66666666666667 0.73527449826141 32.065 > 91 136 S 0.16666666666667 0.16666666666667 0.76472550173859 32.065 > 100 137 S 0.50000000000000 0.16666666666667 0.76472550173859 32.065 > 100 138 S 0.83333333333333 0.16666666666667 0.76472550173859 32.065 > 100 139 S 0.16666666666667 0.50000000000000 0.76472550173859 32.065 > 100 140 S 0.50000000000000 0.50000000000000 0.76472550173859 32.065 > 100 141 S 0.83333333333333 0.50000000000000 0.76472550173859 32.065 > 100 142 S 0.16666666666667 0.83333333333333 0.76472550173859 32.065 > 100 143 S 0.50000000000000 0.83333333333333 0.76472550173859 32.065 > 100 144 S 0.83333333333333 0.83333333333333 0.76472550173859 32.065 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6779646 0.0000000 0.0000000 0.0000000 5.6779646 0.0000000 0.0000000 0.0000000 5.4176130 -------------------------- Born effective charges -------------------------- 1 Na 1.1000637 0.0000000 0.0000000 0.0000000 1.1000637 0.0000000 0.0000000 0.0000000 1.1815941 2 Na 1.1000637 0.0000000 0.0000000 0.0000000 1.1000637 0.0000000 0.0000000 0.0000000 1.1815941 3 La 4.2559598 0.0000000 0.0000000 0.0000000 4.2559598 0.0000000 0.0000000 0.0000000 3.7906008 4 La 4.2559598 0.0000000 0.0000000 0.0000000 4.2559598 0.0000000 0.0000000 0.0000000 3.7906008 5 S -3.8591144 0.0000000 0.0000000 0.0000000 -1.4969091 0.0000000 0.0000000 0.0000000 -2.4860975 6 S -1.4969091 0.0000000 0.0000000 0.0000000 -3.8591144 0.0000000 0.0000000 0.0000000 -2.4860975 7 S -1.4969091 0.0000000 0.0000000 0.0000000 -3.8591144 0.0000000 0.0000000 0.0000000 -2.4860975 8 S -3.8591144 0.0000000 0.0000000 0.0000000 -1.4969091 0.0000000 0.0000000 0.0000000 -2.4860975 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.71, Number of G-points: 297, Lambda: 0.18 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: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.255 ( 0.000 0.000 -0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.492 ( -0.000 0.000 -0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.339 ( -0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 -0.000) 0.000 3.340 ( 0.000 0.000 -0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 5.659 ( 0.000 0.000 0.000) 0.000 5.734 ( 0.000 0.000 -0.000) 0.000 5.734 ( 0.000 0.000 -0.000) 0.000 5.748 ( 0.000 -0.000 -0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 6.335 ( 0.000 0.000 0.000) 0.000 6.453 ( -0.000 0.000 0.000) 0.000 6.564 ( 0.000 0.000 0.000) 0.000 6.578 ( 0.000 0.000 -0.000) 0.000 6.578 ( 0.000 -0.000 -0.000) 0.000 6.840 ( -0.000 -0.000 0.000) 0.000 6.840 ( 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: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 16.299 16.299 0.000) 23.051 0.893 ( 21.707 21.707 0.000) 30.698 1.393 ( 34.472 34.472 0.000) 48.751 2.115 ( -3.103 -3.103 0.000) 4.388 2.471 ( -0.335 -0.335 0.000) 0.474 2.648 ( 8.591 8.591 0.000) 12.150 2.720 ( 13.748 13.748 0.000) 19.442 3.450 ( 3.889 3.889 0.000) 5.500 3.516 ( 9.241 9.241 0.000) 13.069 3.540 ( 9.172 9.172 0.000) 12.972 3.627 ( 3.082 3.082 0.000) 4.358 4.102 ( 2.608 2.608 0.000) 3.689 5.622 ( -2.999 -2.999 0.000) 4.241 5.690 ( -2.221 -2.221 0.000) 3.141 5.756 ( 0.308 0.308 0.000) 0.436 5.771 ( 2.322 2.322 0.000) 3.283 6.005 ( -4.071 -4.071 0.000) 5.757 6.203 ( -9.451 -9.451 0.000) 13.365 6.414 ( -1.292 -1.292 0.000) 1.827 6.428 ( 3.548 3.548 0.000) 5.018 6.593 ( 0.615 0.615 0.000) 0.870 6.854 ( 0.659 0.659 0.000) 0.933 7.346 ( 16.702 16.702 0.000) 23.621 9.584 ( -3.780 -3.780 0.000) 5.346 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 14.973 14.973 0.000) 21.175 1.615 ( 14.316 14.316 0.000) 20.246 2.072 ( 0.785 0.785 0.000) 1.110 2.541 ( 4.970 4.970 0.000) 7.029 2.608 ( 27.013 27.013 0.000) 38.202 3.012 ( 9.845 9.845 0.000) 13.922 3.232 ( 10.664 10.664 0.000) 15.081 3.503 ( -1.487 -1.487 0.000) 2.103 3.820 ( 7.278 7.278 0.000) 10.293 3.925 ( 9.040 9.040 0.000) 12.785 4.068 ( 18.502 18.502 0.000) 26.165 4.278 ( 4.895 4.895 0.000) 6.923 5.434 ( -6.030 -6.030 0.000) 8.527 5.568 ( -3.709 -3.709 0.000) 5.245 5.744 ( -1.758 -1.758 0.000) 2.486 5.839 ( -4.279 -4.279 0.000) 6.052 5.938 ( 6.051 6.051 0.000) 8.557 5.954 ( -2.779 -2.779 0.000) 3.931 6.396 ( 0.368 0.368 0.000) 0.521 6.553 ( 2.408 2.408 0.000) 3.405 6.650 ( 2.938 2.938 0.000) 4.155 6.882 ( 0.666 0.666 0.000) 0.942 7.993 ( 16.006 16.006 0.000) 22.636 9.440 ( -3.008 -3.008 0.000) 4.254 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 9.815 9.815 0.000) 13.881 1.949 ( 3.807 3.807 0.000) 5.384 2.179 ( 5.329 5.329 0.000) 7.536 2.848 ( 7.940 7.940 0.000) 11.229 3.374 ( 11.781 11.781 0.000) 16.660 3.390 ( 9.488 9.488 0.000) 13.418 3.406 ( -1.476 -1.476 0.000) 2.088 3.531 ( 5.132 5.132 0.000) 7.257 4.131 ( 0.505 0.505 0.000) 0.715 4.254 ( 15.253 15.253 0.000) 21.571 4.318 ( -3.634 -3.634 0.000) 5.139 4.799 ( 17.045 17.045 0.000) 24.105 5.233 ( -3.052 -3.052 0.000) 4.316 5.451 ( -2.203 -2.203 0.000) 3.115 5.613 ( -4.502 -4.502 0.000) 6.366 5.682 ( -3.807 -3.807 0.000) 5.384 5.967 ( 2.698 2.698 0.000) 3.815 6.215 ( 7.594 7.594 0.000) 10.740 6.439 ( 1.941 1.941 0.000) 2.745 6.582 ( -1.232 -1.232 0.000) 1.742 6.808 ( 4.181 4.181 0.000) 5.913 6.899 ( 0.219 0.219 0.000) 0.309 8.554 ( 12.708 12.708 0.000) 17.971 9.353 ( -2.021 -2.021 0.000) 2.858 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 2.431 2.431 0.000) 3.438 2.010 ( 0.037 0.037 0.000) 0.052 2.500 ( 9.943 9.943 0.000) 14.061 2.850 ( -6.857 -6.857 0.000) 9.697 3.595 ( 9.584 9.584 0.000) 13.553 3.625 ( 2.787 2.787 0.000) 3.942 3.651 ( 1.212 1.212 0.000) 1.714 3.739 ( 8.371 8.371 0.000) 11.839 3.965 ( -7.820 -7.820 0.000) 11.060 4.067 ( -7.974 -7.974 0.000) 11.277 4.869 ( 14.585 14.585 0.000) 20.626 5.235 ( 2.499 2.499 0.000) 3.535 5.243 ( 1.713 1.713 0.000) 2.422 5.356 ( -3.026 -3.026 0.000) 4.279 5.412 ( -2.483 -2.483 0.000) 3.512 5.537 ( -3.850 -3.850 0.000) 5.445 6.165 ( 7.276 7.276 0.000) 10.290 6.443 ( -5.901 -5.901 0.000) 8.345 6.461 ( 4.273 4.273 0.000) 6.043 6.516 ( 1.114 1.114 0.000) 1.576 6.908 ( 0.337 0.337 0.000) 0.477 6.909 ( 0.851 0.851 0.000) 1.203 8.971 ( 8.768 8.768 0.000) 12.400 9.232 ( -4.701 -4.701 0.000) 6.648 ======================= Grid point 9 (6/75) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -0.000 -17.862 -8.865) 19.941 1.049 ( -0.000 -16.656 -12.020) 20.540 1.996 ( -0.000 -25.327 -7.211) 26.334 2.262 ( 0.000 0.424 -6.937) 6.949 2.511 ( -0.000 -5.448 3.960) 6.735 2.574 ( -0.000 -15.924 -1.560) 16.000 3.108 ( -0.000 -24.139 4.699) 24.592 3.235 ( -0.000 -3.047 6.892) 7.535 3.564 ( 0.000 -2.504 -6.239) 6.723 3.589 ( -0.000 -7.006 7.763) 10.457 3.908 ( -0.000 -16.507 -3.372) 16.848 4.220 ( -0.000 -16.290 7.720) 18.026 5.531 ( 0.000 6.877 0.739) 6.916 5.639 ( -0.000 3.290 6.616) 7.389 5.783 ( -0.000 -1.950 -0.580) 2.035 5.800 ( -0.000 -2.247 -0.022) 2.247 5.874 ( 0.000 7.090 -0.909) 7.148 6.090 ( 0.000 5.426 1.823) 5.724 6.418 ( 0.000 4.510 -2.839) 5.329 6.515 ( -0.000 1.449 2.077) 2.533 6.563 ( 0.000 -2.031 -4.830) 5.240 6.835 ( 0.000 1.063 -1.322) 1.696 7.667 ( -0.000 -23.785 -3.817) 24.089 9.288 ( -0.000 -0.041 15.601) 15.601 ======================= Grid point 10 (7/75) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 11.835 -11.835 -14.448) 22.111 1.001 ( 19.596 -19.596 -9.720) 29.368 1.516 ( 28.538 -28.538 -13.133) 42.442 2.264 ( -4.108 4.108 -8.251) 10.091 2.449 ( 0.170 -0.170 2.127) 2.140 2.653 ( 6.130 -6.130 0.097) 8.669 2.666 ( 11.902 -11.902 4.847) 17.516 3.329 ( 8.825 -8.825 6.917) 14.269 3.425 ( 8.025 -8.025 9.102) 14.548 3.634 ( 5.042 -5.042 -6.073) 9.366 3.680 ( 6.161 -6.161 -4.167) 9.658 3.999 ( 3.862 -3.862 9.278) 10.766 5.606 ( -2.771 2.771 0.571) 3.960 5.688 ( -2.668 2.668 0.043) 3.773 5.720 ( -0.467 0.467 1.972) 2.080 5.755 ( 0.281 -0.281 0.152) 0.426 6.005 ( -4.951 4.951 0.842) 7.052 6.152 ( -5.750 5.750 4.164) 9.136 6.442 ( -2.629 2.629 -1.529) 4.020 6.529 ( 1.591 -1.591 -5.180) 5.647 6.630 ( -0.698 0.698 -3.677) 3.807 6.841 ( 0.565 -0.565 0.791) 1.125 7.386 ( 16.520 -16.520 -3.924) 23.691 9.245 ( 8.569 -8.569 23.927) 26.821 ======================= Grid point 12 (8/75) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 14.942 7.450 -4.991) 17.427 1.554 ( 10.907 19.917 -5.466) 23.356 2.133 ( 2.897 -2.389 -3.808) 5.348 2.390 ( 2.904 7.252 -2.728) 8.274 2.785 ( 3.572 15.867 3.987) 16.746 3.053 ( 20.322 1.876 -2.750) 20.593 3.243 ( 6.015 -2.601 7.790) 10.180 3.557 ( 1.230 1.075 -6.430) 6.634 3.631 ( 8.307 11.272 7.791) 16.024 3.967 ( 13.955 15.245 -2.075) 20.771 4.262 ( 18.194 0.320 -0.839) 18.216 4.500 ( 14.160 -3.331 3.206) 14.895 5.324 ( -12.058 -0.619 -1.491) 12.166 5.489 ( -9.505 -2.874 4.840) 11.047 5.763 ( 1.793 -2.549 1.888) 3.644 5.822 ( -0.845 -1.645 0.501) 1.916 5.870 ( 1.533 1.643 -0.137) 2.251 6.027 ( 2.953 -1.346 1.113) 3.431 6.331 ( -4.150 1.077 -0.449) 4.311 6.563 ( -0.998 6.877 0.286) 6.954 6.643 ( 3.784 1.801 -3.390) 5.391 6.841 ( -0.516 2.069 -0.278) 2.151 8.163 ( 18.734 6.758 -3.508) 20.222 9.232 ( -6.812 2.737 6.531) 9.825 ======================= Grid point 13 (9/75) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 5.193 8.288 -2.697) 10.145 1.993 ( 6.781 9.661 -1.799) 11.940 2.182 ( 3.669 0.124 -4.194) 5.574 2.677 ( 1.749 13.488 4.218) 14.239 3.123 ( 1.489 11.748 5.372) 13.003 3.263 ( -4.694 8.180 -0.147) 9.432 3.379 ( 4.141 9.535 0.829) 10.428 3.527 ( -2.001 1.024 -3.517) 4.174 4.152 ( 9.447 13.170 0.012) 16.208 4.305 ( 4.325 -2.152 -3.561) 6.001 4.583 ( 9.034 -6.115 -0.168) 10.911 4.680 ( 4.783 13.582 1.038) 14.437 5.154 ( -3.747 3.704 -1.431) 5.460 5.289 ( -8.551 2.542 3.162) 9.464 5.671 ( -2.333 -5.520 -0.946) 6.067 5.732 ( -0.941 -4.680 0.268) 4.781 5.944 ( 0.870 2.501 -0.872) 2.788 6.152 ( 7.558 1.132 6.908) 10.302 6.294 ( -4.732 4.315 0.172) 6.406 6.723 ( 0.498 6.099 -1.737) 6.361 6.743 ( 2.783 3.192 -1.453) 4.478 6.874 ( -0.278 1.604 -0.519) 1.709 8.611 ( 10.838 8.963 -2.123) 14.224 9.167 ( -7.633 5.133 2.445) 9.518 ======================= Grid point 14 (10/75) ======================= q-point: ( 0.76 -0.01 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( -3.531 5.199 -1.625) 6.491 2.196 ( 3.173 -1.385 -12.477) 12.948 2.380 ( 7.882 9.965 9.017) 15.580 2.687 ( -7.928 -3.668 10.881) 13.954 3.280 ( -11.700 11.341 0.509) 16.303 3.436 ( -7.514 13.552 -6.013) 16.621 3.525 ( 2.646 11.847 0.240) 12.141 3.734 ( 4.578 8.013 0.273) 9.232 4.113 ( -2.885 -9.347 -2.670) 10.140 4.224 ( -2.456 -7.940 -1.683) 8.480 4.791 ( -2.559 13.930 0.530) 14.173 4.883 ( -9.641 14.291 -1.012) 17.269 5.273 ( 0.645 3.666 -0.093) 3.724 5.327 ( 5.405 4.560 3.211) 7.766 5.494 ( -2.991 -6.914 -4.250) 8.650 5.621 ( 0.279 -5.112 -2.294) 5.610 5.980 ( -2.422 3.010 4.700) 6.084 6.295 ( 4.433 0.259 4.250) 6.147 6.318 ( -5.135 7.210 2.138) 9.106 6.748 ( 0.018 -0.902 -4.566) 4.655 6.864 ( -0.674 3.851 0.143) 3.912 6.887 ( -0.766 1.042 -0.353) 1.340 8.892 ( -1.173 9.211 2.180) 9.538 9.132 ( -4.331 3.211 -2.676) 6.019 ======================= Grid point 20 (11/75) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -0.000 -3.887 -2.440) 4.589 1.642 ( -0.000 -4.104 -2.847) 4.995 2.198 ( 0.000 1.477 -0.545) 1.574 2.569 ( -0.000 -1.559 1.598) 2.232 2.582 ( 0.000 -2.728 -4.321) 5.110 3.057 ( -0.000 -0.591 5.908) 5.938 3.256 ( -0.000 -1.859 1.832) 2.610 3.710 ( 0.000 -0.114 -1.587) 1.591 3.730 ( -0.000 -12.678 -1.145) 12.730 4.002 ( -0.000 -6.566 -0.303) 6.573 4.575 ( -0.000 -13.405 4.097) 14.017 4.782 ( -0.000 -11.580 -3.430) 12.078 5.103 ( 0.000 10.973 -0.276) 10.976 5.167 ( 0.000 10.403 4.195) 11.217 5.837 ( 0.000 -0.392 -0.805) 0.896 5.864 ( -0.000 -0.868 -0.498) 1.001 5.868 ( -0.000 -0.660 0.265) 0.711 6.105 ( -0.000 -4.672 -0.659) 4.718 6.226 ( 0.000 6.088 -0.264) 6.094 6.442 ( -0.000 0.205 0.669) 0.699 6.722 ( -0.000 -2.091 -0.027) 2.091 6.817 ( 0.000 0.567 -0.377) 0.681 8.479 ( -0.000 -8.609 -3.190) 9.181 8.967 ( -0.000 3.098 3.846) 4.938 ======================= Grid point 21 (12/75) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 6.153 -10.325 -4.419) 12.806 1.712 ( 18.737 -7.168 -9.197) 22.069 2.265 ( 1.831 -0.716 -6.237) 6.539 2.415 ( 0.104 -2.816 0.730) 2.910 2.722 ( 12.968 -6.242 0.534) 14.402 3.011 ( 2.258 -8.141 10.088) 13.158 3.149 ( 0.626 -10.787 -0.601) 10.822 3.480 ( 8.688 -11.787 4.332) 15.270 3.689 ( 7.413 -6.246 -5.243) 11.021 3.978 ( 15.188 -14.831 0.579) 21.236 4.207 ( -2.046 -19.045 7.002) 20.395 4.480 ( -1.305 -16.112 -2.194) 16.313 5.356 ( -0.099 10.933 -1.313) 11.012 5.373 ( 0.431 10.472 5.114) 11.661 5.743 ( -5.336 -2.172 -0.331) 5.771 5.806 ( -3.267 0.026 1.065) 3.437 5.876 ( 0.854 -1.494 -0.471) 1.784 6.037 ( 0.187 -2.192 -1.159) 2.486 6.344 ( -0.091 5.228 -1.165) 5.357 6.554 ( 8.424 0.958 0.764) 8.512 6.688 ( 2.118 -3.167 -0.797) 3.893 6.846 ( 0.830 0.485 -0.252) 0.994 8.265 ( 6.278 -17.634 -6.171) 19.709 9.057 ( 3.887 0.706 9.858) 10.620 ======================= Grid point 22 (13/75) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 9.817 -9.817 -5.525) 14.942 1.884 ( 13.916 -13.916 -11.609) 22.850 2.209 ( 1.938 -1.938 -10.790) 11.132 2.453 ( 3.223 -3.223 6.465) 7.910 2.810 ( 5.070 -5.070 9.591) 11.975 2.894 ( 13.098 -13.098 3.406) 18.834 2.983 ( 16.507 -16.507 -8.062) 24.698 3.648 ( 13.283 -13.283 4.881) 19.409 3.692 ( 3.603 -3.603 1.831) 5.414 3.841 ( 17.107 -17.107 9.076) 25.839 4.051 ( 7.333 -7.333 -4.138) 11.165 4.236 ( 10.402 -10.402 -0.432) 14.717 5.478 ( -4.968 4.968 -2.643) 7.506 5.510 ( -5.184 5.184 0.989) 7.398 5.654 ( -0.203 0.203 5.206) 5.214 5.745 ( -0.055 0.055 1.878) 1.880 5.858 ( -1.298 1.298 -0.511) 1.905 6.024 ( 0.449 -0.449 -1.593) 1.715 6.399 ( -1.963 1.963 -1.381) 3.100 6.657 ( 3.137 -3.137 0.460) 4.460 6.702 ( 1.860 -1.860 -2.386) 3.552 6.850 ( 0.768 -0.768 1.015) 1.486 8.134 ( 15.296 -15.296 -6.810) 22.679 9.106 ( 4.554 -4.554 12.992) 14.500 ======================= Grid point 25 (14/75) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -6.100 6.069 0.201) 8.608 1.785 ( -0.365 14.694 4.517) 15.377 2.274 ( -0.382 8.197 2.148) 8.483 2.457 ( -1.108 -3.268 -0.322) 3.466 2.829 ( -3.832 15.530 1.661) 16.082 3.070 ( 0.141 2.368 -6.494) 6.914 3.255 ( -2.480 1.249 -0.935) 2.930 3.604 ( -1.125 -5.271 0.159) 5.392 3.884 ( -9.311 13.375 2.624) 16.507 4.196 ( -6.032 14.735 0.041) 15.922 4.538 ( -12.682 -3.306 -3.985) 13.698 4.743 ( -9.887 -3.898 2.774) 10.984 5.125 ( 9.695 2.296 0.420) 9.972 5.175 ( 9.248 1.197 -3.205) 9.861 5.780 ( -1.412 -5.311 0.151) 5.497 5.798 ( 0.553 -4.464 -0.394) 4.515 5.909 ( -1.142 2.761 0.069) 2.989 6.108 ( -4.525 0.024 1.375) 4.730 6.234 ( 5.453 0.964 -0.139) 5.539 6.544 ( 0.172 9.134 -0.296) 9.140 6.742 ( -1.663 1.720 0.284) 2.409 6.842 ( -0.126 2.129 -0.004) 2.133 8.530 ( -8.454 5.114 3.111) 10.359 9.004 ( 3.207 3.746 -3.807) 6.230 ======================= Grid point 26 (15/75) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -9.929 9.360 1.124) 13.691 2.039 ( -2.345 12.723 10.181) 16.463 2.282 ( -5.584 -0.384 12.097) 13.329 2.501 ( -1.538 6.692 -9.538) 11.752 2.915 ( -6.919 6.867 -5.401) 11.144 3.131 ( -10.912 10.021 -5.979) 15.976 3.266 ( -8.045 10.841 3.356) 13.911 3.645 ( 2.647 9.647 -1.379) 10.098 3.957 ( -14.077 15.257 3.293) 21.019 4.168 ( -12.168 -0.303 -5.012) 13.163 4.260 ( -16.783 10.352 -0.837) 19.737 4.482 ( -12.809 4.738 1.384) 13.727 5.347 ( 7.928 -1.037 2.673) 8.431 5.377 ( 8.383 -0.177 -3.000) 8.906 5.659 ( -0.544 -3.298 -4.339) 5.477 5.744 ( 0.909 -2.289 -1.396) 2.831 5.880 ( -3.560 -0.194 -0.625) 3.620 6.052 ( -2.410 1.549 4.451) 5.294 6.343 ( 3.621 0.072 -0.166) 3.625 6.709 ( -1.954 5.620 -0.079) 5.950 6.737 ( -2.209 3.560 1.605) 4.486 6.865 ( -0.669 1.089 -0.872) 1.547 8.434 ( -14.721 10.700 5.579) 19.035 9.148 ( 0.502 4.737 -8.476) 9.723 ======================= Grid point 29 (16/75) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 0.000 14.253 5.647) 15.331 1.364 ( 0.000 15.202 6.129) 16.391 2.173 ( -0.000 1.642 3.579) 3.938 2.328 ( -0.000 4.442 4.773) 6.520 2.598 ( 0.000 3.142 -3.712) 4.864 3.049 ( 0.000 22.521 1.669) 22.583 3.278 ( 0.000 1.035 -3.323) 3.480 3.476 ( 0.000 12.995 -10.508) 16.712 3.622 ( -0.000 3.414 3.367) 4.795 3.756 ( 0.000 13.057 1.391) 13.131 4.264 ( 0.000 18.371 2.650) 18.561 4.535 ( 0.000 14.703 -4.566) 15.396 5.329 ( -0.000 -13.145 1.451) 13.225 5.525 ( -0.000 -9.784 -7.774) 12.496 5.813 ( 0.000 0.527 -0.019) 0.528 5.822 ( 0.000 1.972 0.531) 2.042 5.845 ( 0.000 2.086 -0.096) 2.088 6.044 ( 0.000 1.054 -0.979) 1.439 6.325 ( -0.000 -5.089 1.200) 5.229 6.485 ( -0.000 -1.650 -1.321) 2.114 6.621 ( 0.000 3.691 3.526) 5.105 6.817 ( -0.000 -0.740 0.818) 1.103 8.096 ( 0.000 19.793 3.733) 20.142 9.204 ( 0.000 -7.235 -7.113) 10.146 ======================= Grid point 30 (17/75) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 5.899 7.838 1.227) 9.887 1.730 ( 16.187 8.449 1.509) 18.321 2.185 ( -0.242 2.490 3.612) 4.394 2.441 ( 6.666 2.101 2.721) 7.500 2.821 ( 16.524 0.025 -1.908) 16.634 3.194 ( 0.132 -3.082 -2.951) 4.269 3.287 ( 1.723 -0.858 -2.721) 3.332 3.578 ( -5.882 1.847 2.252) 6.564 3.889 ( 11.373 12.905 -3.226) 17.501 4.172 ( 13.936 5.872 2.612) 15.346 4.547 ( -0.246 7.655 2.271) 7.988 4.722 ( -4.808 8.896 -0.653) 10.133 5.094 ( 2.206 -8.293 1.577) 8.725 5.271 ( -0.748 -11.990 -4.377) 12.786 5.787 ( -5.548 0.490 -0.471) 5.590 5.811 ( -3.509 -0.295 -0.892) 3.632 5.899 ( 2.202 1.269 0.732) 2.645 6.131 ( 1.072 6.666 -3.424) 7.570 6.239 ( 1.693 -5.167 0.058) 5.437 6.546 ( 8.588 -0.779 0.030) 8.624 6.710 ( 1.912 2.470 2.566) 4.042 6.835 ( 2.131 -0.030 0.494) 2.188 8.467 ( 5.467 11.858 2.581) 13.310 9.079 ( 3.388 -8.327 -2.968) 9.467 ======================= Grid point 31 (18/75) ======================= q-point: (-0.71 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 5.531 -2.678 -1.956) 6.449 2.145 ( 10.168 7.238 2.784) 12.788 2.243 ( 1.111 2.684 2.284) 3.695 2.650 ( 9.231 -4.501 -8.470) 13.312 3.088 ( 6.496 -11.661 -0.209) 13.350 3.124 ( 16.861 -3.303 4.347) 17.723 3.341 ( 7.737 -3.457 0.927) 8.525 3.586 ( 4.500 4.213 -0.077) 6.164 4.200 ( 8.076 -4.382 0.147) 9.189 4.284 ( -3.523 -7.359 3.338) 8.815 4.559 ( 15.368 -13.757 -0.106) 20.626 4.688 ( -2.226 -1.707 -0.170) 2.810 5.187 ( 4.581 1.968 -0.296) 4.995 5.230 ( 4.773 8.077 -0.949) 9.430 5.629 ( -7.446 -2.022 1.687) 7.898 5.719 ( -4.836 -0.621 0.427) 4.895 5.941 ( 1.493 -1.256 -1.182) 2.281 6.190 ( 4.449 -5.632 1.365) 7.306 6.291 ( 1.050 6.602 -6.857) 9.577 6.714 ( 6.877 -1.363 2.051) 7.304 6.771 ( 3.188 0.061 0.652) 3.255 6.865 ( 1.281 -0.675 0.663) 1.592 8.717 ( 8.439 -1.310 -1.932) 8.756 9.035 ( 5.825 -4.909 2.622) 8.056 ======================= Grid point 33 (19/75) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 5.078 -5.078 -2.565) 7.626 2.237 ( -1.254 1.254 13.181) 13.300 2.490 ( 4.093 -4.093 -10.050) 11.598 2.526 ( 1.616 -1.616 -10.704) 10.945 3.039 ( 12.155 -12.155 0.417) 17.195 3.220 ( 12.360 -12.360 7.516) 19.027 3.527 ( 7.127 -7.127 -2.515) 10.387 3.725 ( 3.894 -3.894 5.152) 7.541 4.066 ( 2.847 -2.847 0.241) 4.033 4.166 ( 2.930 -2.930 4.791) 6.334 4.562 ( 14.968 -14.968 -5.571) 21.889 4.679 ( 12.321 -12.321 1.108) 17.460 5.340 ( -2.203 2.203 0.067) 3.116 5.393 ( -1.908 1.908 -3.115) 4.122 5.480 ( -2.565 2.565 3.674) 5.162 5.642 ( -1.975 1.975 4.621) 5.400 5.932 ( 2.020 -2.020 -4.851) 5.629 6.184 ( 6.307 -6.307 3.241) 9.490 6.381 ( -2.471 2.471 -8.681) 9.358 6.727 ( 1.822 -1.822 4.532) 5.213 6.835 ( 2.477 -2.477 -0.774) 3.588 6.866 ( 1.186 -1.186 0.736) 1.831 8.768 ( 9.595 -9.595 -6.236) 14.934 9.066 ( 4.088 -4.088 7.526) 9.490 ======================= Grid point 38 (20/75) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -15.908 9.304 9.193) 20.595 1.310 ( -13.958 23.527 7.969) 28.493 2.031 ( -12.560 2.231 3.585) 13.251 2.305 ( -7.653 8.983 8.530) 14.561 2.560 ( -18.282 0.563 1.720) 18.372 2.708 ( -4.617 15.346 -3.296) 16.361 3.028 ( -16.615 -2.441 -7.199) 18.271 3.454 ( -6.624 15.146 -1.856) 16.636 3.587 ( -2.426 3.508 -4.578) 6.257 3.724 ( -9.220 11.906 1.403) 15.124 3.912 ( -16.080 0.745 2.193) 16.246 4.198 ( -15.307 -0.967 -5.686) 16.358 5.513 ( 7.126 -1.972 -0.093) 7.394 5.626 ( 4.812 -3.294 -2.867) 6.498 5.727 ( -1.614 0.097 -3.104) 3.500 5.795 ( -3.087 -0.527 -1.015) 3.292 5.899 ( 4.751 -0.772 -0.105) 4.814 6.045 ( 4.219 -3.838 -0.337) 5.713 6.396 ( 2.614 -0.611 1.155) 2.922 6.570 ( -2.026 2.656 2.981) 4.477 6.599 ( 1.062 3.719 1.858) 4.291 6.849 ( 0.146 1.296 -0.150) 1.312 7.768 ( -21.241 10.001 3.687) 23.765 9.316 ( 1.078 2.201 -13.373) 13.596 ======================= Grid point 40 (21/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 0.000 23.009 -0.000) 23.009 0.459 ( 0.000 23.072 -0.000) 23.072 1.079 ( 0.000 53.065 -0.000) 53.065 2.174 ( -0.000 -4.046 0.000) 4.046 2.452 ( 0.000 4.345 -0.000) 4.345 2.485 ( -0.000 -0.033 0.000) 0.033 2.663 ( 0.000 21.467 -0.000) 21.467 3.341 ( 0.000 0.108 -0.000) 0.108 3.375 ( 0.000 3.538 -0.000) 3.538 3.491 ( 0.000 14.490 -0.000) 14.490 3.635 ( 0.000 5.246 -0.000) 5.246 4.113 ( 0.000 5.799 -0.000) 5.799 5.647 ( -0.000 -2.365 0.000) 2.365 5.741 ( 0.000 0.225 -0.000) 0.225 5.745 ( 0.000 1.151 -0.000) 1.151 5.763 ( 0.000 1.427 -0.000) 1.427 6.017 ( -0.000 -7.886 0.000) 7.886 6.325 ( -0.000 -14.161 0.000) 14.161 6.377 ( 0.000 2.450 -0.000) 2.450 6.451 ( 0.000 0.221 -0.000) 0.221 6.567 ( -0.000 -1.068 0.000) 1.068 6.834 ( -0.000 -0.579 0.000) 0.579 7.167 ( 0.000 23.047 -0.000) 23.047 9.618 ( -0.000 -5.171 0.000) 5.171 ======================= Grid point 41 (22/75) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 10.425 19.242 -0.000) 21.884 1.224 ( 25.322 15.208 -0.000) 29.538 2.087 ( -2.402 0.183 -0.000) 2.409 2.114 ( 16.360 28.654 -0.000) 32.996 2.548 ( -0.982 13.464 -0.000) 13.500 2.744 ( 15.822 5.007 0.000) 16.596 3.118 ( 0.076 20.249 -0.000) 20.250 3.444 ( 7.680 -1.946 0.000) 7.923 3.660 ( 15.936 10.249 -0.000) 18.947 3.708 ( 2.108 2.290 -0.000) 3.113 3.871 ( 3.484 19.549 -0.000) 19.857 4.268 ( -2.782 13.502 -0.000) 13.786 5.514 ( -2.411 -8.280 0.000) 8.624 5.655 ( -5.969 -2.679 0.000) 6.543 5.766 ( -0.669 0.889 -0.000) 1.112 5.838 ( 3.498 3.602 -0.000) 5.022 5.894 ( -0.104 -5.807 0.000) 5.808 6.050 ( -5.430 -4.784 0.000) 7.237 6.380 ( 0.808 -2.212 0.000) 2.355 6.508 ( 2.029 4.084 -0.000) 4.560 6.587 ( 3.500 -0.838 0.000) 3.599 6.851 ( 2.326 -0.638 0.000) 2.412 7.730 ( 10.142 21.204 -0.000) 23.505 9.473 ( -0.651 -7.486 0.000) 7.514 ======================= Grid point 42 (23/75) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 11.045 14.433 -0.000) 18.175 1.821 ( 10.728 7.664 -0.000) 13.184 2.111 ( 1.730 3.057 -0.000) 3.513 2.611 ( 15.817 4.665 0.000) 16.491 3.119 ( 10.468 18.806 -0.000) 21.523 3.174 ( 15.176 7.300 -0.000) 16.841 3.393 ( 4.766 4.669 -0.000) 6.672 3.441 ( -0.908 -4.124 0.000) 4.223 3.954 ( 14.311 8.525 -0.000) 16.658 4.110 ( 2.998 9.527 -0.000) 9.987 4.429 ( -6.318 8.705 -0.000) 10.756 4.444 ( 17.385 18.283 -0.000) 25.229 5.283 ( -1.897 -9.065 0.000) 9.261 5.478 ( -1.623 -6.189 0.000) 6.398 5.702 ( -4.715 -2.336 0.000) 5.262 5.767 ( -4.422 -2.618 0.000) 5.139 5.917 ( 2.638 -0.057 0.000) 2.639 6.098 ( 3.871 8.901 -0.000) 9.706 6.373 ( 3.393 -3.100 0.000) 4.596 6.611 ( -0.394 3.875 -0.000) 3.895 6.700 ( 6.761 2.124 0.000) 7.087 6.881 ( 1.692 -0.572 0.000) 1.786 8.312 ( 11.650 16.077 -0.000) 19.854 9.348 ( 1.944 -6.517 0.000) 6.801 ======================= Grid point 43 (24/75) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 4.731 5.400 -0.000) 7.179 1.995 ( 1.653 1.187 -0.000) 2.035 2.315 ( 8.605 8.402 -0.000) 12.026 2.914 ( 1.970 -1.323 0.000) 2.373 3.417 ( 9.178 3.029 0.000) 9.665 3.468 ( 9.910 -2.309 0.000) 10.176 3.514 ( 8.826 -5.377 0.000) 10.335 3.587 ( 10.072 9.446 -0.000) 13.808 4.131 ( -8.179 -1.262 -0.000) 8.275 4.250 ( -7.992 -1.893 -0.000) 8.213 4.581 ( 12.447 15.744 -0.000) 20.070 5.009 ( 14.969 0.681 0.000) 14.985 5.218 ( 3.739 4.893 -0.000) 6.158 5.369 ( 1.539 -5.991 0.000) 6.186 5.524 ( -6.727 -4.568 0.000) 8.131 5.628 ( -5.347 -2.029 -0.000) 5.719 6.030 ( 5.892 3.526 -0.000) 6.867 6.361 ( 5.612 7.011 -0.000) 8.980 6.374 ( 5.932 -7.396 0.000) 9.481 6.623 ( -5.653 3.559 -0.000) 6.680 6.860 ( 4.443 1.277 0.000) 4.623 6.895 ( 0.995 -0.439 0.000) 1.088 8.781 ( 10.302 10.057 -0.000) 14.396 9.263 ( 1.513 -6.991 0.000) 7.152 ======================= Grid point 44 (25/75) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( -0.101 -0.413 0.000) 0.425 1.999 ( 0.413 0.101 0.000) 0.425 2.684 ( -8.630 -9.747 0.000) 13.019 2.684 ( 9.747 8.630 -0.000) 13.019 3.540 ( 9.571 -9.646 0.000) 13.589 3.540 ( 9.646 -9.571 0.000) 13.589 3.769 ( -5.434 -9.160 0.000) 10.651 3.769 ( 9.160 5.434 0.000) 10.651 3.986 ( -10.999 0.221 -0.000) 11.001 3.986 ( -0.221 10.999 -0.000) 11.001 5.048 ( 0.198 -13.231 0.000) 13.232 5.048 ( 13.231 -0.198 0.000) 13.232 5.314 ( -2.133 0.657 -0.000) 2.232 5.314 ( -0.657 2.133 0.000) 2.232 5.467 ( -4.983 -3.120 0.000) 5.879 5.467 ( 3.120 4.983 0.000) 5.879 6.253 ( 2.037 -7.913 0.000) 8.170 6.253 ( 7.913 -2.037 0.000) 8.170 6.546 ( -3.193 1.269 0.000) 3.436 6.546 ( -1.269 3.193 0.000) 3.436 6.905 ( 0.785 -0.893 0.000) 1.189 6.905 ( 0.893 -0.785 0.000) 1.189 9.097 ( -3.174 -8.210 0.000) 8.802 9.097 ( 8.210 3.174 0.000) 8.802 ======================= Grid point 50 (26/75) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -0.000 -16.454 -14.429) 21.884 0.747 ( 0.000 -14.239 -19.050) 23.783 1.247 ( -0.000 -43.246 -17.166) 46.529 2.372 ( 0.000 8.192 -5.000) 9.597 2.410 ( -0.000 -4.320 3.992) 5.882 2.466 ( 0.000 0.364 0.337) 0.496 2.690 ( -0.000 -12.855 -1.206) 12.911 3.177 ( -0.000 -2.494 8.655) 9.007 3.375 ( -0.000 -13.595 10.106) 16.940 3.527 ( 0.000 -1.350 -7.517) 7.638 3.660 ( -0.000 -10.826 -3.867) 11.496 3.985 ( -0.000 -6.407 11.141) 12.852 5.626 ( 0.000 6.001 0.183) 6.004 5.715 ( 0.000 3.572 0.646) 3.630 5.751 ( -0.000 -1.238 -0.441) 1.315 5.765 ( -0.000 -1.318 -0.233) 1.338 6.054 ( 0.000 11.615 0.348) 11.620 6.218 ( -0.000 6.421 6.618) 9.221 6.489 ( 0.000 2.046 -4.378) 4.833 6.538 ( -0.000 0.864 2.547) 2.690 6.579 ( 0.000 6.133 -8.775) 10.706 6.853 ( 0.000 0.731 -1.649) 1.804 7.204 ( -0.000 -23.046 -3.971) 23.385 9.100 ( -0.000 -23.613 28.837) 37.271 ======================= Grid point 53 (27/75) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 13.009 11.405 -5.042) 18.021 1.881 ( 6.632 11.600 -5.308) 14.378 2.110 ( 3.374 -0.020 -2.687) 4.313 2.607 ( 4.496 12.844 1.431) 13.683 3.084 ( 2.983 11.780 8.699) 14.945 3.176 ( 15.333 11.307 -4.165) 19.501 3.231 ( 9.039 2.846 5.059) 10.742 3.607 ( -3.841 5.045 -5.986) 8.720 3.927 ( 10.402 16.495 0.967) 19.524 4.154 ( 10.058 1.813 -3.100) 10.679 4.359 ( 15.812 4.244 5.280) 17.202 4.463 ( 12.981 7.345 -0.671) 14.930 5.301 ( -8.537 -1.861 -1.637) 8.890 5.442 ( -6.503 -1.636 2.943) 7.323 5.720 ( -2.615 -2.220 0.044) 3.430 5.760 ( -1.980 -4.101 0.544) 4.586 5.920 ( 1.549 3.573 0.752) 3.966 6.008 ( 6.373 -0.163 3.723) 7.382 6.365 ( -2.462 2.402 1.064) 3.600 6.671 ( 3.467 0.932 -3.919) 5.314 6.706 ( 1.734 6.781 -0.623) 7.027 6.879 ( -0.124 1.540 0.322) 1.578 8.344 ( 15.828 11.383 -3.048) 19.733 9.293 ( -4.734 2.841 5.182) 7.572 ======================= Grid point 54 (28/75) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 0.714 6.984 -6.040) 9.261 2.106 ( 5.841 1.157 -9.159) 10.924 2.232 ( 6.567 6.661 6.333) 11.296 2.803 ( -3.429 -0.427 10.314) 10.878 3.329 ( 7.402 10.618 3.909) 13.521 3.476 ( -3.481 12.083 -1.560) 12.671 3.576 ( 8.063 8.492 -0.004) 11.710 3.642 ( -5.419 9.234 -5.083) 11.852 4.143 ( 0.416 -9.479 -0.916) 9.532 4.256 ( -1.450 -7.695 -0.385) 7.839 4.629 ( 15.240 13.718 -4.298) 20.950 4.989 ( 2.940 15.359 1.985) 15.764 5.222 ( 2.137 2.862 -0.738) 3.647 5.349 ( -5.433 2.943 1.903) 6.465 5.572 ( -4.873 -5.372 -3.642) 8.116 5.631 ( -1.331 -5.613 -0.240) 5.773 6.002 ( 0.434 3.786 1.473) 4.086 6.174 ( 6.465 0.916 10.879) 12.689 6.413 ( -2.948 7.693 -0.476) 8.253 6.718 ( 2.670 -2.287 -5.534) 6.556 6.860 ( 1.187 4.392 0.017) 4.549 6.896 ( -0.270 0.791 -0.082) 0.840 8.799 ( 9.260 9.983 -1.591) 13.709 9.244 ( -5.769 1.885 1.821) 6.336 ======================= Grid point 55 (29/75) ======================= q-point: ( 0.82 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( -3.975 3.975 -5.143) 7.620 2.153 ( 2.946 -2.946 -10.529) 11.323 2.568 ( -0.717 0.717 9.556) 9.610 2.569 ( -0.562 0.562 10.306) 10.337 3.499 ( -10.410 10.410 0.508) 14.731 3.642 ( -8.008 8.008 -5.257) 12.485 3.719 ( -2.980 2.980 2.232) 4.769 3.807 ( -0.355 0.355 -0.977) 1.098 3.960 ( 5.053 -5.053 0.347) 7.154 4.048 ( 6.572 -6.572 -3.064) 9.786 5.072 ( -9.259 9.259 -1.034) 13.135 5.092 ( -8.017 8.017 -3.916) 11.995 5.295 ( 1.343 -1.343 -0.333) 1.928 5.353 ( 3.672 -3.672 -0.395) 5.207 5.412 ( -1.785 1.785 0.013) 2.524 5.530 ( 3.539 -3.539 -2.282) 5.500 6.060 ( -4.558 4.558 8.140) 10.383 6.248 ( 4.446 -4.446 10.233) 12.010 6.480 ( -7.807 7.807 -4.588) 11.956 6.708 ( 3.235 -3.235 -5.341) 7.033 6.906 ( -0.769 0.720 -0.024) 1.054 6.906 ( -0.853 0.902 -0.028) 1.242 9.050 ( -4.924 4.924 2.140) 7.285 9.146 ( 0.062 -0.062 -2.323) 2.325 ======================= Grid point 61 (30/75) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -0.000 -10.324 -7.049) 12.501 1.503 ( -0.000 -9.347 -8.235) 12.457 2.244 ( 0.000 2.800 -1.898) 3.383 2.488 ( 0.000 -6.514 -9.474) 11.497 2.509 ( -0.000 -4.483 4.278) 6.197 2.994 ( -0.000 -8.739 9.469) 12.885 3.191 ( -0.000 -4.569 4.759) 6.597 3.333 ( -0.000 -24.208 0.102) 24.208 3.703 ( 0.000 -0.606 -4.014) 4.059 3.757 ( -0.000 -17.144 0.884) 17.167 4.229 ( -0.000 -20.299 7.882) 21.775 4.494 ( -0.000 -17.141 -2.423) 17.311 5.354 ( 0.000 12.634 -0.186) 12.636 5.370 ( 0.000 9.164 5.339) 10.606 5.836 ( -0.000 -1.847 -0.761) 1.997 5.837 ( 0.000 0.921 -2.031) 2.230 5.842 ( -0.000 -1.902 0.128) 1.906 6.037 ( -0.000 -1.885 0.171) 1.893 6.352 ( 0.000 6.492 -1.516) 6.667 6.450 ( -0.000 0.584 1.842) 1.932 6.664 ( -0.000 -2.969 -0.574) 3.024 6.837 ( 0.000 1.382 -1.031) 1.724 8.203 ( -0.000 -18.707 -6.369) 19.761 9.017 ( -0.000 0.353 10.302) 10.308 ======================= Grid point 62 (31/75) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 6.929 -10.278 -9.488) 15.610 1.525 ( 20.378 -11.665 -12.096) 26.413 2.201 ( -1.322 -8.417 -9.949) 13.098 2.378 ( 3.877 -0.406 2.004) 4.383 2.599 ( 14.847 -8.971 1.148) 17.385 2.678 ( 5.878 -19.760 -3.600) 20.928 2.867 ( -2.231 -14.886 7.016) 16.607 3.325 ( 16.934 -6.154 8.506) 19.924 3.513 ( 8.748 -14.023 3.635) 16.923 3.734 ( 2.006 -9.220 3.666) 10.123 3.889 ( 6.551 -10.465 2.611) 12.620 4.141 ( 1.112 -17.908 -1.643) 18.018 5.514 ( 0.115 6.749 -0.269) 6.756 5.572 ( -0.468 8.734 1.413) 8.860 5.704 ( -5.835 -1.615 -0.515) 6.076 5.778 ( -2.316 -2.374 0.978) 3.457 5.893 ( -1.278 3.099 0.328) 3.368 6.028 ( -0.638 0.978 1.373) 1.802 6.422 ( -0.831 2.688 -1.176) 3.050 6.574 ( 5.863 0.172 1.811) 6.139 6.659 ( 1.991 1.429 -3.013) 3.884 6.851 ( -0.950 -0.223 -0.428) 1.066 7.883 ( 9.615 -20.726 -7.503) 24.048 8.998 ( 5.568 -7.191 16.290) 18.657 ======================= Grid point 66 (32/75) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( -6.165 9.324 -1.737) 11.312 2.022 ( 2.591 8.993 5.520) 10.866 2.389 ( -4.221 -0.829 9.906) 10.799 2.503 ( 1.048 7.920 -9.264) 12.233 3.077 ( -9.085 10.007 0.128) 13.517 3.230 ( 4.235 13.587 -4.092) 14.808 3.354 ( -5.879 9.189 -0.763) 10.935 3.575 ( 4.087 3.117 1.161) 5.269 4.179 ( -6.832 14.142 1.872) 15.817 4.338 ( -4.864 -5.419 -0.801) 7.326 4.572 ( -13.163 7.137 -1.218) 15.023 4.676 ( -4.767 3.087 0.741) 5.727 5.187 ( 6.192 3.844 1.141) 7.377 5.223 ( 6.465 3.632 -2.033) 7.689 5.668 ( -0.261 -4.926 -1.471) 5.148 5.726 ( 0.607 -3.548 -0.300) 3.612 5.951 ( -2.632 1.259 -1.517) 3.288 6.102 ( -2.023 -0.532 4.353) 4.830 6.274 ( 2.743 3.741 -1.651) 4.924 6.732 ( -0.573 8.765 -0.105) 8.784 6.776 ( -1.173 1.557 0.693) 2.069 6.879 ( -0.665 1.369 -0.314) 1.554 8.666 ( -7.690 8.427 2.846) 11.758 9.102 ( 2.929 5.760 -3.552) 7.374 ======================= Grid point 67 (33/75) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( -9.530 9.530 -2.929) 13.792 2.210 ( -3.633 3.633 10.745) 11.910 2.268 ( -1.321 1.321 12.482) 12.621 2.577 ( -0.596 0.596 -13.414) 13.440 3.072 ( -10.094 10.094 -3.206) 14.631 3.336 ( -10.742 10.742 -3.489) 15.587 3.484 ( -8.242 8.242 2.188) 11.859 3.781 ( -1.536 1.536 0.346) 2.200 4.086 ( -2.729 2.729 -1.386) 4.101 4.258 ( -0.874 0.874 -3.485) 3.698 4.427 ( -15.742 15.742 6.917) 23.313 4.712 ( -14.447 14.447 -2.392) 20.570 5.310 ( 2.536 -2.536 3.686) 5.143 5.365 ( 1.583 -1.583 -2.175) 3.122 5.603 ( 2.341 -2.341 -5.999) 6.853 5.707 ( 2.478 -2.478 -1.118) 3.678 5.896 ( -2.489 2.489 -2.559) 4.352 6.088 ( -1.469 1.469 8.444) 8.696 6.357 ( -1.558 1.558 -3.295) 3.964 6.760 ( -1.693 1.693 1.335) 2.741 6.821 ( -3.303 3.303 0.593) 4.709 6.885 ( -0.819 0.819 -0.906) 1.471 8.655 ( -11.365 11.365 4.596) 16.717 9.211 ( -1.150 1.150 -6.262) 6.469 ======================= Grid point 70 (34/75) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 0.000 8.169 2.891) 8.665 1.618 ( 0.000 10.512 0.211) 10.515 2.189 ( 0.000 0.546 0.402) 0.678 2.409 ( -0.000 3.818 8.429) 9.253 2.621 ( 0.000 -0.893 -2.835) 2.973 3.205 ( 0.000 -3.098 -5.508) 6.319 3.269 ( -0.000 -2.019 0.445) 2.068 3.691 ( 0.000 3.397 0.269) 3.408 3.762 ( 0.000 12.933 -4.518) 13.700 3.977 ( 0.000 6.969 2.469) 7.393 4.558 ( 0.000 8.671 4.176) 9.624 4.767 ( 0.000 9.464 -1.399) 9.567 5.073 ( -0.000 -9.961 1.599) 10.088 5.288 ( -0.000 -13.496 -5.515) 14.579 5.843 ( 0.000 1.781 -1.212) 2.154 5.853 ( 0.000 1.129 0.398) 1.197 5.874 ( 0.000 0.832 -0.238) 0.866 6.117 ( 0.000 5.777 -1.994) 6.112 6.223 ( -0.000 -5.282 0.272) 5.289 6.453 ( -0.000 -1.498 -0.374) 1.544 6.686 ( -0.000 2.304 3.045) 3.818 6.810 ( -0.000 0.180 0.230) 0.292 8.412 ( 0.000 12.135 2.778) 12.449 9.045 ( -0.000 -8.338 -3.196) 8.929 ======================= Grid point 71 (35/75) ======================= q-point: (-0.65 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 5.745 -1.382 -3.374) 6.805 1.879 ( 14.490 5.149 -3.057) 15.679 2.230 ( 1.284 2.206 3.293) 4.167 2.460 ( 4.793 -0.332 1.841) 5.145 2.787 ( 16.745 -3.505 3.291) 17.422 3.053 ( -0.866 -9.925 -2.969) 10.396 3.234 ( 3.244 -4.059 0.935) 5.280 3.600 ( -5.491 -0.939 0.299) 5.579 3.970 ( 11.723 -5.073 -5.192) 13.789 4.178 ( 14.172 -5.572 2.086) 15.370 4.416 ( -1.188 -17.895 6.322) 19.016 4.795 ( -5.584 -5.795 -1.724) 8.230 5.113 ( 2.741 5.010 -0.378) 5.724 5.161 ( 2.207 8.090 0.290) 8.390 5.782 ( -7.623 -0.855 0.289) 7.676 5.805 ( -3.895 -0.495 -1.106) 4.079 5.909 ( 1.907 -0.299 -0.245) 1.945 6.137 ( 1.497 -5.189 -0.015) 5.401 6.264 ( 1.512 6.837 -3.486) 7.823 6.532 ( 9.310 -0.649 0.873) 9.373 6.724 ( 2.387 -0.984 1.645) 3.062 6.838 ( 1.282 0.419 0.158) 1.358 8.580 ( 5.300 -1.552 -1.470) 5.715 8.940 ( 3.450 -5.296 2.108) 6.664 ======================= Grid point 73 (36/75) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 5.151 -5.224 -6.522) 9.816 2.224 ( 7.977 0.487 10.655) 13.319 2.291 ( 6.888 1.199 -8.303) 10.855 2.529 ( 4.020 -6.691 -10.020) 12.702 2.856 ( 5.061 -11.233 1.380) 12.398 2.967 ( 13.843 -11.398 9.319) 20.208 3.305 ( 11.705 -2.576 -0.772) 12.010 3.600 ( 8.760 -3.444 2.451) 9.726 4.008 ( 3.585 -20.050 2.169) 20.483 4.024 ( 11.197 -12.605 2.934) 17.113 4.291 ( 14.660 -11.561 -2.199) 18.799 4.513 ( 1.624 -13.550 -1.302) 13.709 5.329 ( 1.610 9.964 1.463) 10.199 5.401 ( 1.217 8.559 -2.179) 8.916 5.593 ( -8.063 -1.601 1.765) 8.408 5.703 ( -4.154 -1.068 2.253) 4.845 5.908 ( 0.653 -1.631 -3.030) 3.502 6.089 ( 3.409 -4.495 1.552) 5.851 6.399 ( 0.248 4.240 -5.455) 6.913 6.670 ( 5.055 -3.036 3.690) 6.956 6.762 ( 4.372 -0.433 -1.056) 4.518 6.851 ( 0.283 -0.823 0.415) 0.964 8.571 ( 9.879 -11.969 -7.523) 17.246 8.958 ( 6.468 -4.738 9.561) 12.478 ======================= Grid point 79 (37/75) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -13.536 13.536 7.148) 20.434 1.689 ( -14.101 14.101 6.870) 21.092 2.061 ( -1.624 1.624 2.058) 3.084 2.526 ( -4.792 4.792 -1.621) 6.969 2.738 ( -23.651 23.651 10.275) 34.990 2.992 ( -9.935 9.935 -2.013) 14.194 3.054 ( -6.313 6.313 -12.490) 15.353 3.623 ( -2.902 2.902 6.821) 7.961 3.756 ( -9.498 9.498 -4.878) 14.291 3.973 ( -7.894 7.894 3.431) 11.679 4.012 ( -16.571 16.571 -5.750) 24.130 4.251 ( -7.618 7.618 -1.785) 10.920 5.442 ( 5.645 -5.645 0.901) 8.034 5.542 ( 4.377 -4.377 -1.868) 6.465 5.759 ( 0.582 -0.582 0.579) 1.006 5.792 ( -0.394 0.394 -6.551) 6.574 5.866 ( -0.568 0.568 -2.061) 2.212 5.977 ( 2.326 -2.326 2.174) 3.943 6.391 ( 0.427 -0.427 -0.275) 0.664 6.615 ( -2.372 2.372 3.983) 5.208 6.663 ( -2.683 2.683 1.275) 4.003 6.873 ( -0.836 0.836 -0.912) 1.493 8.028 ( -15.886 15.886 3.409) 22.723 9.341 ( 0.270 -0.270 -8.960) 8.968 ======================= Grid point 81 (38/75) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 0.000 20.340 -0.000) 20.340 0.885 ( 0.000 21.650 -0.000) 21.650 1.967 ( 0.000 33.574 -0.000) 33.574 2.130 ( -0.000 -0.469 0.000) 0.469 2.553 ( 0.000 5.462 -0.000) 5.462 2.564 ( 0.000 12.502 -0.000) 12.502 3.152 ( 0.000 27.066 -0.000) 27.066 3.339 ( -0.000 -0.532 0.000) 0.532 3.467 ( 0.000 5.703 -0.000) 5.703 3.700 ( 0.000 0.816 -0.000) 0.816 3.842 ( 0.000 20.163 -0.000) 20.163 4.312 ( 0.000 14.052 -0.000) 14.052 5.536 ( -0.000 -8.932 0.000) 8.932 5.776 ( 0.000 2.728 -0.000) 2.728 5.776 ( 0.000 1.947 -0.000) 1.947 5.800 ( 0.000 2.313 -0.000) 2.313 5.836 ( -0.000 -10.461 0.000) 10.461 6.114 ( -0.000 -6.895 0.000) 6.895 6.373 ( -0.000 -2.504 0.000) 2.504 6.491 ( 0.000 3.475 -0.000) 3.475 6.539 ( -0.000 -1.836 0.000) 1.836 6.820 ( -0.000 -0.785 0.000) 0.785 7.628 ( 0.000 23.628 -0.000) 23.628 9.477 ( -0.000 -9.059 0.000) 9.059 ======================= Grid point 82 (39/75) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 7.330 17.658 -0.000) 19.119 1.497 ( 20.782 12.531 -0.000) 24.268 2.113 ( -1.809 2.114 -0.000) 2.783 2.349 ( 8.605 3.892 -0.000) 9.444 2.833 ( 16.909 3.444 0.000) 17.256 3.017 ( 0.988 23.186 -0.000) 23.207 3.399 ( 5.499 -2.797 0.000) 6.169 3.410 ( -5.945 9.911 -0.000) 11.557 3.748 ( 5.758 4.586 -0.000) 7.361 3.918 ( 16.033 14.290 -0.000) 21.477 4.245 ( 3.138 18.165 -0.000) 18.434 4.541 ( -4.707 12.745 -0.000) 13.586 5.306 ( -0.590 -12.712 0.000) 12.726 5.540 ( -4.795 -9.282 0.000) 10.448 5.785 ( -3.344 0.834 -0.000) 3.446 5.827 ( -1.020 -1.067 0.000) 1.476 5.871 ( 1.905 0.327 0.000) 1.933 6.064 ( 0.023 5.432 -0.000) 5.432 6.320 ( 1.921 -4.025 0.000) 4.460 6.566 ( 6.091 -0.812 0.000) 6.145 6.592 ( 1.957 4.259 -0.000) 4.687 6.837 ( 2.490 -0.689 0.000) 2.584 8.126 ( 6.992 18.922 -0.000) 20.173 9.303 ( 2.067 -9.652 0.000) 9.871 ======================= Grid point 83 (40/75) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 6.729 10.203 -0.000) 12.222 1.926 ( 6.536 3.369 -0.000) 7.353 2.188 ( 4.115 5.035 -0.000) 6.503 2.703 ( 18.283 3.873 0.000) 18.688 3.236 ( 19.438 -2.756 0.000) 19.632 3.250 ( 5.167 -3.686 0.000) 6.347 3.367 ( 2.161 -2.971 0.000) 3.674 3.474 ( 0.463 5.654 -0.000) 5.672 4.174 ( 12.483 11.019 -0.000) 16.650 4.240 ( -1.673 2.779 -0.000) 3.244 4.580 ( -8.780 7.259 -0.000) 11.392 4.694 ( 15.576 3.937 0.000) 16.066 5.138 ( 3.972 -2.451 0.000) 4.667 5.325 ( 2.011 -9.042 0.000) 9.263 5.656 ( -7.021 -2.429 -0.000) 7.429 5.735 ( -5.458 -1.066 -0.000) 5.561 5.940 ( 3.565 1.885 -0.000) 4.033 6.264 ( 4.254 7.831 -0.000) 8.912 6.280 ( 3.631 -6.142 0.000) 7.135 6.681 ( 0.438 1.997 -0.000) 2.044 6.735 ( 7.553 1.883 0.000) 7.785 6.868 ( 1.822 -0.636 0.000) 1.930 8.588 ( 9.276 11.645 -0.000) 14.888 9.194 ( 4.777 -9.123 0.000) 10.298 ======================= Grid point 84 (41/75) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 2.131 1.785 -0.000) 2.780 2.001 ( 0.727 -0.537 0.000) 0.904 2.487 ( 10.107 8.856 -0.000) 13.438 2.817 ( -4.138 -7.792 0.000) 8.822 3.308 ( 13.972 -11.156 0.000) 17.880 3.336 ( 11.133 -11.882 0.000) 16.283 3.526 ( 13.506 5.724 -0.000) 14.669 3.735 ( 7.613 2.957 0.000) 8.167 4.075 ( -7.161 -2.988 0.000) 7.760 4.204 ( -9.355 -3.747 0.000) 10.078 4.788 ( 12.057 2.388 0.000) 12.292 4.878 ( 14.081 -10.960 0.000) 17.843 5.276 ( 3.593 -0.830 0.000) 3.688 5.366 ( 6.234 7.033 -0.000) 9.398 5.448 ( -8.209 -2.483 -0.000) 8.576 5.588 ( -6.424 -2.330 -0.000) 6.834 6.075 ( 7.381 0.603 0.000) 7.406 6.210 ( 3.515 -8.669 0.000) 9.354 6.485 ( 4.521 5.935 -0.000) 7.461 6.650 ( -4.258 -1.374 -0.000) 4.474 6.865 ( 3.739 -0.519 0.000) 3.775 6.883 ( 1.268 -0.880 0.000) 1.544 8.918 ( 9.495 3.484 0.000) 10.114 9.099 ( 3.105 -9.403 0.000) 9.902 ======================= Grid point 90 (42/75) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 0.000 -0.000 -20.932) 20.932 0.444 ( 0.000 -0.000 -20.932) 20.932 0.776 ( 0.000 -0.000 -36.578) 36.578 2.365 ( -0.000 0.000 3.989) 3.989 2.365 ( -0.000 0.000 3.989) 3.989 2.475 ( -0.000 0.000 1.554) 1.554 2.834 ( -0.000 0.000 5.188) 5.188 3.151 ( -0.000 0.000 9.097) 9.097 3.151 ( -0.000 0.000 9.097) 9.097 3.513 ( 0.000 -0.000 -7.791) 7.791 3.513 ( 0.000 -0.000 -7.791) 7.791 3.941 ( -0.000 0.000 11.593) 11.593 5.738 ( 0.000 -0.000 -0.315) 0.315 5.738 ( 0.000 -0.000 -0.315) 0.315 5.752 ( 0.000 -0.000 -0.376) 0.376 5.752 ( 0.000 -0.000 -0.376) 0.376 6.272 ( -0.000 0.000 5.742) 5.742 6.286 ( -0.000 0.000 9.336) 9.336 6.547 ( -0.000 0.000 2.706) 2.706 6.547 ( -0.000 0.000 2.706) 2.706 6.774 ( 0.000 -0.000 -13.363) 13.363 6.861 ( 0.000 -0.000 -1.762) 1.762 6.861 ( 0.000 -0.000 -1.762) 1.762 8.537 ( -0.000 0.000 5.820) 5.820 ======================= Grid point 93 (43/75) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 10.741 10.741 -6.192) 16.404 2.021 ( 3.904 3.904 -6.754) 8.723 2.137 ( 3.145 3.145 1.418) 4.668 2.792 ( 5.179 5.179 6.187) 9.588 3.206 ( 4.539 4.539 10.134) 11.996 3.375 ( 9.549 9.549 0.685) 13.521 3.425 ( 10.733 10.733 -3.168) 15.505 3.697 ( 1.627 1.627 -7.618) 7.958 4.115 ( 1.884 1.884 1.289) 2.960 4.304 ( 14.949 14.949 -4.548) 21.624 4.305 ( -2.317 -2.317 1.283) 3.519 4.769 ( 16.450 16.450 2.581) 23.406 5.252 ( -2.894 -2.894 -1.878) 4.503 5.418 ( -1.597 -1.597 2.536) 3.396 5.671 ( -4.068 -4.068 -3.972) 6.992 5.673 ( -3.574 -3.574 1.174) 5.189 5.978 ( 1.717 1.717 -1.915) 3.092 6.055 ( 5.313 5.313 11.002) 13.323 6.417 ( 2.230 2.230 2.105) 3.792 6.680 ( 0.725 0.725 -5.918) 6.006 6.812 ( 3.937 3.937 -0.310) 5.576 6.896 ( 0.348 0.348 0.264) 0.558 8.581 ( 12.378 12.378 -2.519) 17.686 9.315 ( -1.130 -1.130 3.605) 3.943 ======================= Grid point 94 (44/75) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 1.802 1.802 -9.220) 9.566 2.091 ( 0.409 0.409 -7.469) 7.491 2.399 ( 9.276 9.276 8.864) 15.832 2.724 ( -6.602 -6.602 10.927) 14.373 3.535 ( 9.643 9.643 2.419) 13.851 3.643 ( 3.069 3.069 -1.481) 4.586 3.742 ( 0.837 0.837 -4.614) 4.763 3.746 ( 7.843 7.843 -0.220) 11.093 3.964 ( -7.102 -7.102 0.081) 10.044 4.079 ( -7.712 -7.712 -0.907) 10.944 4.931 ( 14.827 14.827 -5.399) 21.652 5.229 ( 5.646 5.646 1.872) 8.201 5.247 ( 1.766 1.766 -1.251) 2.793 5.361 ( -3.749 -3.749 -0.604) 5.336 5.455 ( -4.417 -4.417 -3.725) 7.273 5.534 ( -3.718 -3.718 0.617) 5.295 6.089 ( 3.724 3.724 5.018) 7.275 6.178 ( 0.301 0.301 12.838) 12.845 6.550 ( 3.822 3.822 -1.910) 5.733 6.663 ( -1.712 -1.712 -7.510) 7.891 6.908 ( 0.358 0.358 0.028) 0.507 6.908 ( 0.878 0.878 0.060) 1.244 8.982 ( 8.274 8.274 -0.983) 11.743 9.221 ( -4.096 -4.096 1.057) 5.888 ======================= Grid point 99 (45/75) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -0.000 -13.250 -11.395) 17.476 1.311 ( 0.000 -9.819 -13.747) 16.894 2.245 ( -0.000 -13.932 -12.086) 18.444 2.340 ( 0.000 -2.892 -3.523) 4.558 2.404 ( -0.000 -6.029 5.933) 8.458 2.633 ( -0.000 -18.975 -2.819) 19.183 2.947 ( -0.000 -18.227 9.946) 20.764 3.093 ( -0.000 -5.121 6.523) 8.293 3.435 ( -0.000 -14.424 6.629) 15.874 3.686 ( 0.000 -1.088 -5.265) 5.376 3.845 ( -0.000 -17.179 11.340) 20.585 4.135 ( -0.000 -19.023 -1.994) 19.128 5.509 ( 0.000 6.276 0.557) 6.301 5.571 ( 0.000 9.175 1.119) 9.242 5.795 ( -0.000 -2.234 -0.376) 2.266 5.804 ( -0.000 -1.803 -0.507) 1.873 5.888 ( 0.000 4.535 -0.767) 4.599 6.039 ( -0.000 1.826 3.069) 3.571 6.463 ( 0.000 4.445 -0.944) 4.545 6.464 ( -0.000 0.741 2.664) 2.766 6.639 ( 0.000 1.183 -2.981) 3.207 6.866 ( 0.000 1.502 -1.486) 2.113 7.786 ( -0.000 -23.342 -7.695) 24.578 8.935 ( -0.000 -9.633 17.278) 19.781 ======================= Grid point 100 (46/75) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 7.804 -7.804 -13.804) 17.674 1.252 ( 16.454 -16.454 -13.539) 26.922 1.883 ( 17.804 -17.804 -19.510) 31.853 2.370 ( 5.425 -5.425 -3.393) 8.390 2.372 ( 2.060 -2.060 5.864) 6.548 2.554 ( 7.526 -7.526 4.818) 11.684 2.615 ( 2.760 -2.760 3.719) 5.391 3.188 ( 11.555 -11.555 6.695) 17.660 3.220 ( 9.265 -9.265 9.839) 16.385 3.628 ( 1.505 -1.505 11.834) 12.024 3.780 ( 5.835 -5.835 -5.043) 9.671 3.849 ( 8.543 -8.543 -0.445) 12.090 5.630 ( -3.789 3.789 -2.672) 5.988 5.690 ( -3.427 3.427 -0.243) 4.852 5.704 ( -2.370 2.370 0.022) 3.352 5.747 ( -0.162 0.162 0.653) 0.692 5.969 ( -3.968 3.968 2.405) 6.105 6.058 ( -1.726 1.726 4.572) 5.183 6.454 ( -1.060 1.060 0.235) 1.518 6.549 ( 2.310 -2.310 2.681) 4.227 6.728 ( -3.181 3.181 -5.065) 6.774 6.842 ( -0.769 0.769 -0.893) 1.407 7.515 ( 15.564 -15.564 -8.789) 23.701 8.791 ( 12.604 -12.604 19.692) 26.561 ======================= Grid point 104 (47/75) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( -7.019 9.535 -5.997) 13.272 2.168 ( 4.330 6.774 8.795) 11.915 2.356 ( -3.793 -2.270 8.524) 9.602 2.554 ( 1.792 -2.100 -9.319) 9.719 3.284 ( -10.441 11.223 -0.896) 15.355 3.505 ( 4.630 12.872 0.863) 13.706 3.544 ( -9.740 10.098 -3.093) 14.367 3.714 ( 6.748 8.524 1.924) 11.041 4.150 ( -2.397 -11.307 -0.630) 11.575 4.255 ( 0.005 -6.876 -0.818) 6.924 4.733 ( -12.006 15.464 4.847) 20.168 4.932 ( -6.230 15.122 -3.175) 16.661 5.258 ( 2.040 3.036 2.599) 4.487 5.300 ( 4.218 3.738 -2.180) 6.043 5.585 ( -0.419 -4.453 -3.080) 5.431 5.648 ( 2.779 -4.877 0.363) 5.625 5.963 ( -3.240 0.619 -3.403) 4.739 6.090 ( 1.082 -0.808 6.510) 6.649 6.394 ( -1.543 8.297 -2.501) 8.803 6.787 ( -0.940 -0.423 0.846) 1.333 6.861 ( -0.940 4.209 0.097) 4.314 6.895 ( -0.291 0.564 -0.286) 0.696 8.842 ( -6.518 9.388 2.436) 11.685 9.193 ( 2.014 2.696 -2.946) 4.473 ======================= Grid point 108 (48/75) ======================= q-point: (-0.60 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.000 0.910 -0.321) 0.964 1.750 ( 0.000 2.671 -7.218) 7.696 2.211 ( 0.000 2.074 -0.591) 2.157 2.472 ( -0.000 2.639 11.724) 12.018 2.565 ( -0.000 -4.827 -0.874) 4.906 3.069 ( -0.000 -9.608 -4.567) 10.638 3.203 ( -0.000 -4.574 2.735) 5.329 3.747 ( 0.000 2.222 -1.637) 2.760 3.786 ( -0.000 -10.793 -3.689) 11.406 4.001 ( -0.000 -5.859 0.300) 5.867 4.434 ( -0.000 -18.141 7.798) 19.746 4.854 ( -0.000 -6.923 -2.631) 7.406 5.086 ( 0.000 6.430 -0.295) 6.437 5.141 ( 0.000 7.367 0.595) 7.391 5.861 ( -0.000 -0.378 0.239) 0.447 5.867 ( 0.000 0.653 -1.678) 1.801 5.875 ( -0.000 -0.708 -0.413) 0.820 6.122 ( -0.000 -5.026 -0.415) 5.043 6.247 ( 0.000 7.113 -1.805) 7.338 6.429 ( -0.000 -1.009 0.568) 1.158 6.695 ( -0.000 -1.208 2.028) 2.361 6.824 ( 0.000 1.226 -0.296) 1.262 8.526 ( -0.000 -1.624 -1.197) 2.017 8.907 ( -0.000 -5.499 1.766) 5.775 ======================= Grid point 110 (49/75) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 4.890 -5.354 -8.017) 10.810 1.900 ( 17.612 -3.057 -7.399) 19.346 2.266 ( 0.322 1.101 3.429) 3.616 2.434 ( 2.806 -2.146 -1.234) 3.742 2.690 ( 13.448 -6.150 8.676) 17.145 2.838 ( -1.023 -11.804 -0.270) 11.851 3.143 ( 4.962 -5.598 1.242) 7.583 3.460 ( 4.587 -15.116 -1.160) 15.839 3.778 ( 8.951 -13.356 -3.415) 16.437 3.953 ( 9.503 -18.561 2.300) 20.979 4.036 ( 5.277 -15.183 7.117) 17.580 4.545 ( -2.565 -16.672 -3.014) 17.135 5.302 ( 1.030 11.740 1.855) 11.930 5.371 ( 1.326 11.028 -0.214) 11.109 5.758 ( -7.926 -1.555 -0.233) 8.081 5.788 ( -4.228 -1.261 0.170) 4.415 5.895 ( 0.899 -0.735 -1.423) 1.837 6.047 ( 1.233 -3.844 0.373) 4.055 6.383 ( 1.099 4.872 -2.391) 5.537 6.523 ( 8.508 -0.356 2.300) 8.821 6.695 ( 2.581 -0.913 -0.430) 2.771 6.852 ( -0.229 0.848 -0.305) 0.930 8.411 ( 6.114 -14.385 -7.707) 17.427 8.845 ( 4.418 -6.213 10.133) 12.680 ======================= Grid point 111 (50/75) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 5.367 -5.367 -10.490) 12.948 2.116 ( 13.555 -13.555 -4.276) 19.641 2.271 ( 1.112 -1.112 4.119) 4.409 2.437 ( 3.626 -3.626 -10.285) 11.493 2.686 ( 5.729 -5.729 3.448) 8.805 2.735 ( 11.301 -11.301 10.525) 19.136 3.150 ( 12.969 -12.969 -6.586) 19.488 3.511 ( 6.983 -6.983 12.156) 15.662 3.591 ( 17.632 -17.632 -0.027) 24.935 3.724 ( 17.284 -17.284 3.988) 24.767 4.140 ( 7.725 -7.725 -4.281) 11.733 4.247 ( 9.933 -9.933 0.091) 14.048 5.504 ( -5.512 5.512 -0.397) 7.805 5.539 ( -4.689 4.689 -2.092) 6.954 5.585 ( -2.992 2.992 1.086) 4.368 5.692 ( -0.975 0.975 3.041) 3.339 5.890 ( 0.179 -0.179 -2.746) 2.758 6.023 ( 2.302 -2.302 1.739) 3.691 6.448 ( -0.816 0.816 -3.131) 3.336 6.605 ( 3.838 -3.838 3.915) 6.692 6.757 ( 0.704 -0.704 -2.808) 2.980 6.834 ( 0.237 -0.237 0.747) 0.819 8.309 ( 13.840 -13.840 -10.162) 22.054 8.826 ( 8.465 -8.465 13.811) 18.277 ======================= Grid point 119 (51/75) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 0.000 15.814 -0.000) 15.814 1.281 ( 0.000 18.973 -0.000) 18.973 2.147 ( 0.000 1.773 -0.000) 1.773 2.274 ( 0.000 4.803 -0.000) 4.803 2.640 ( 0.000 2.993 -0.000) 2.993 3.023 ( 0.000 25.513 -0.000) 25.513 3.315 ( -0.000 -2.000 0.000) 2.000 3.584 ( 0.000 5.977 -0.000) 5.977 3.635 ( 0.000 20.818 -0.000) 20.818 3.704 ( 0.000 1.914 -0.000) 1.914 4.224 ( 0.000 18.365 -0.000) 18.365 4.590 ( 0.000 12.947 -0.000) 12.947 5.311 ( -0.000 -13.781 0.000) 13.781 5.614 ( -0.000 -12.547 0.000) 12.547 5.816 ( 0.000 2.030 -0.000) 2.030 5.824 ( 0.000 2.036 -0.000) 2.036 5.846 ( 0.000 2.152 -0.000) 2.152 6.071 ( 0.000 2.126 -0.000) 2.126 6.303 ( -0.000 -4.340 0.000) 4.340 6.499 ( -0.000 -2.171 0.000) 2.171 6.567 ( 0.000 4.209 -0.000) 4.209 6.807 ( -0.000 -0.391 0.000) 0.391 8.056 ( 0.000 19.967 -0.000) 19.967 9.282 ( -0.000 -10.594 0.000) 10.594 ======================= Grid point 120 (52/75) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 4.953 13.978 -0.000) 14.830 1.695 ( 16.322 7.559 -0.000) 17.987 2.159 ( -0.873 2.512 -0.000) 2.660 2.397 ( 9.691 1.414 0.000) 9.794 2.854 ( 17.617 -1.629 0.000) 17.692 3.212 ( -0.640 -1.223 0.000) 1.381 3.327 ( 2.812 -4.861 0.000) 5.616 3.546 ( -7.457 4.852 -0.000) 8.896 3.957 ( 8.359 13.520 -0.000) 15.896 4.117 ( 13.597 4.897 0.000) 14.452 4.514 ( 2.651 5.725 -0.000) 6.309 4.733 ( -5.659 7.382 -0.000) 9.302 5.076 ( 2.235 -7.273 0.000) 7.609 5.320 ( -1.585 -12.611 0.000) 12.710 5.791 ( -6.348 -0.223 -0.000) 6.352 5.824 ( -3.130 0.131 -0.000) 3.132 5.890 ( 1.602 1.602 -0.000) 2.265 6.193 ( 3.081 6.932 -0.000) 7.586 6.229 ( 1.712 -5.185 0.000) 5.460 6.545 ( 8.200 -1.275 0.000) 8.298 6.671 ( 2.332 3.172 -0.000) 3.937 6.829 ( 1.894 -0.019 0.000) 1.894 8.438 ( 5.689 12.664 -0.000) 13.883 9.111 ( 3.123 -9.909 0.000) 10.390 ======================= Grid point 121 (53/75) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 2.482 3.735 -0.000) 4.485 1.959 ( 4.388 0.138 0.000) 4.391 2.311 ( 7.486 7.478 -0.000) 10.581 2.728 ( 16.552 -1.864 0.000) 16.656 3.085 ( 3.901 -11.694 0.000) 12.328 3.090 ( 15.153 -11.025 0.000) 18.739 3.325 ( 7.073 -1.250 0.000) 7.183 3.586 ( 5.009 4.183 -0.000) 6.526 4.188 ( -3.342 -8.541 0.000) 9.171 4.247 ( 6.363 -4.263 0.000) 7.659 4.563 ( 17.119 -13.014 0.000) 21.504 4.688 ( -3.457 0.201 -0.000) 3.463 5.195 ( 4.098 -0.986 0.000) 4.215 5.239 ( 6.162 9.455 -0.000) 11.286 5.611 ( -8.677 -2.129 -0.000) 8.934 5.713 ( -6.265 -1.474 -0.000) 6.436 5.969 ( 3.868 0.701 0.000) 3.931 6.153 ( 2.085 -6.491 0.000) 6.817 6.398 ( 4.260 6.076 -0.000) 7.421 6.671 ( 3.713 -2.573 0.000) 4.517 6.765 ( 5.036 0.722 0.000) 5.087 6.859 ( 1.247 -0.374 0.000) 1.302 8.738 ( 8.786 3.333 0.000) 9.397 9.006 ( 5.513 -10.136 0.000) 11.538 ======================= Grid point 122 (54/75) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 1.063 -1.122 0.000) 1.545 1.978 ( 1.122 -1.063 0.000) 1.545 2.641 ( -6.324 -9.669 0.000) 11.553 2.641 ( 9.669 6.324 -0.000) 11.553 3.073 ( 13.352 -14.020 0.000) 19.361 3.073 ( 14.020 -13.352 0.000) 19.361 3.606 ( -0.299 -13.052 0.000) 13.055 3.606 ( 13.052 0.299 0.000) 13.055 4.087 ( -1.715 -7.555 0.000) 7.747 4.087 ( 7.555 1.715 0.000) 7.747 4.646 ( 12.077 -13.530 0.000) 18.136 4.646 ( 13.530 -12.077 0.000) 18.136 5.366 ( -7.065 -2.453 0.000) 7.479 5.366 ( 2.453 7.065 0.000) 7.479 5.534 ( -5.727 -1.298 0.000) 5.873 5.534 ( 1.298 5.727 0.000) 5.873 6.061 ( 3.018 -4.637 0.000) 5.533 6.061 ( 4.637 -3.018 0.000) 5.533 6.583 ( -1.160 -2.253 0.000) 2.534 6.583 ( 2.253 1.160 0.000) 2.534 6.851 ( 0.828 -2.538 0.000) 2.669 6.851 ( 2.538 -0.828 0.000) 2.669 8.909 ( 5.913 -8.232 0.000) 10.135 8.909 ( 8.232 -5.913 0.000) 10.135 ======================= Grid point 140 (55/75) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.000 -10.375 -15.785) 18.889 1.105 ( 0.000 -14.027 -15.896) 21.200 1.716 ( 0.000 -25.713 -25.275) 36.055 2.296 ( -0.000 -4.511 6.709) 8.085 2.338 ( -0.000 -3.256 4.242) 5.347 2.477 ( -0.000 -4.249 -0.036) 4.249 2.649 ( -0.000 -4.897 5.067) 7.047 3.008 ( -0.000 -3.351 7.480) 8.196 3.160 ( -0.000 -14.272 9.712) 17.263 3.636 ( -0.000 -4.539 15.265) 15.926 3.665 ( 0.000 -0.886 -5.784) 5.851 3.805 ( -0.000 -13.596 -2.478) 13.820 5.649 ( 0.000 8.193 -1.905) 8.411 5.708 ( 0.000 4.890 0.221) 4.895 5.758 ( -0.000 -1.474 -0.171) 1.484 5.776 ( -0.000 -1.028 -0.822) 1.317 6.009 ( 0.000 7.570 3.332) 8.271 6.084 ( -0.000 2.174 6.327) 6.690 6.476 ( -0.000 0.515 3.134) 3.176 6.502 ( -0.000 -0.314 2.040) 2.064 6.735 ( 0.000 8.641 -5.986) 10.512 6.891 ( 0.000 0.952 -1.747) 1.990 7.345 ( -0.000 -20.618 -9.808) 22.832 8.634 ( -0.000 -20.082 18.411) 27.244 ======================= Grid point 145 (56/75) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( -6.741 6.741 -10.158) 13.931 2.277 ( -0.430 0.430 7.420) 7.445 2.314 ( -1.437 1.437 13.081) 13.238 2.473 ( 4.916 -4.916 -9.749) 11.974 3.504 ( -10.467 10.467 -0.839) 14.827 3.678 ( -3.338 3.338 1.833) 5.064 3.726 ( -7.151 7.151 -2.506) 10.419 3.804 ( 0.310 -0.310 1.422) 1.489 3.961 ( 5.614 -5.614 -0.219) 7.942 4.088 ( 7.247 -7.247 -0.525) 10.263 5.044 ( -13.473 13.473 4.109) 19.492 5.174 ( -8.309 8.309 -3.322) 12.211 5.296 ( -0.843 0.843 3.526) 3.722 5.335 ( 1.499 -1.499 -2.842) 3.546 5.489 ( 3.308 -3.308 -4.198) 6.286 5.536 ( 5.922 -5.922 2.361) 8.702 5.993 ( -2.195 2.195 -3.193) 4.453 6.066 ( 1.657 -1.657 4.530) 5.101 6.556 ( -6.685 6.685 -1.747) 9.614 6.753 ( 2.664 -2.664 1.104) 3.925 6.907 ( -0.489 0.489 -0.063) 0.694 6.907 ( -0.920 0.920 -0.069) 1.303 9.010 ( -6.913 6.913 1.706) 9.924 9.190 ( 2.424 -2.424 -1.886) 3.913 ======================= Grid point 149 (57/75) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -0.000 -5.554 -4.161) 6.939 1.731 ( 0.000 -3.887 -13.541) 14.087 2.261 ( 0.000 2.387 -0.200) 2.395 2.442 ( -0.000 -7.500 1.983) 7.758 2.512 ( -0.000 1.489 11.768) 11.862 2.855 ( -0.000 -12.288 -1.938) 12.440 3.098 ( -0.000 -6.050 3.760) 7.124 3.415 ( -0.000 -25.624 -5.582) 26.225 3.736 ( -0.000 -19.876 0.693) 19.888 3.774 ( 0.000 0.610 -2.574) 2.645 4.015 ( -0.000 -23.658 10.795) 26.004 4.573 ( -0.000 -17.945 -3.732) 18.329 5.292 ( 0.000 12.094 1.780) 12.224 5.358 ( 0.000 11.457 0.465) 11.466 5.839 ( -0.000 -1.812 0.104) 1.815 5.851 ( -0.000 -1.610 -0.576) 1.710 5.877 ( 0.000 0.675 -1.365) 1.523 6.034 ( -0.000 -3.851 -0.091) 3.852 6.378 ( 0.000 5.877 -0.683) 5.917 6.416 ( -0.000 -0.318 1.319) 1.357 6.667 ( -0.000 -0.660 -0.236) 0.701 6.855 ( 0.000 1.842 -0.666) 1.959 8.349 ( -0.000 -15.342 -7.491) 17.073 8.801 ( -0.000 -7.131 10.014) 12.294 ======================= Grid point 150 (58/75) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 6.277 -6.148 -11.387) 14.383 1.775 ( 16.989 -9.675 -10.681) 22.278 2.259 ( 0.086 -1.736 6.763) 6.982 2.354 ( 4.545 -7.877 -3.740) 9.833 2.572 ( 4.981 -5.082 9.860) 12.160 2.618 ( 2.544 -9.494 -1.239) 9.907 2.920 ( 7.870 -20.064 -8.636) 23.218 3.175 ( 16.379 -8.295 4.879) 18.997 3.427 ( 10.949 -20.665 4.204) 23.762 3.538 ( -0.863 -20.103 11.485) 23.168 3.904 ( 11.828 -2.201 -2.003) 12.197 4.198 ( -0.398 -18.103 -2.599) 18.293 5.519 ( 0.639 10.442 -0.115) 10.462 5.566 ( 0.448 8.793 -0.343) 8.811 5.726 ( -7.559 -1.591 -1.027) 7.793 5.756 ( -4.301 -1.906 0.916) 4.792 5.895 ( -0.442 0.811 -0.786) 1.213 5.993 ( 1.047 -1.719 1.856) 2.738 6.439 ( 1.397 1.098 -0.599) 1.875 6.513 ( 5.204 -1.014 3.314) 6.252 6.722 ( 2.076 3.865 -2.763) 5.185 6.862 ( -2.378 -0.003 -0.465) 2.423 8.077 ( 9.158 -18.633 -11.218) 23.599 8.665 ( 6.996 -12.230 15.716) 21.108 ======================= Grid point 160 (59/75) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 0.000 9.730 -0.000) 9.730 1.615 ( 0.000 15.284 -0.000) 15.284 2.184 ( 0.000 1.827 -0.000) 1.827 2.316 ( 0.000 0.460 -0.000) 0.460 2.656 ( -0.000 -1.544 0.000) 1.544 3.258 ( -0.000 -1.172 0.000) 1.172 3.259 ( -0.000 -3.780 0.000) 3.780 3.690 ( 0.000 4.802 -0.000) 4.802 3.875 ( 0.000 13.217 -0.000) 13.217 3.899 ( 0.000 5.459 -0.000) 5.459 4.501 ( 0.000 6.570 -0.000) 6.570 4.786 ( 0.000 7.659 -0.000) 7.659 5.055 ( -0.000 -8.936 0.000) 8.936 5.349 ( -0.000 -14.552 0.000) 14.552 5.849 ( 0.000 1.213 -0.000) 1.213 5.862 ( 0.000 1.909 -0.000) 1.909 5.877 ( 0.000 0.926 -0.000) 0.926 6.157 ( 0.000 5.746 -0.000) 5.746 6.213 ( -0.000 -4.755 0.000) 4.755 6.457 ( -0.000 -2.057 0.000) 2.057 6.641 ( 0.000 2.885 -0.000) 2.885 6.808 ( 0.000 0.514 -0.000) 0.514 8.381 ( 0.000 12.960 -0.000) 12.960 9.081 ( -0.000 -9.947 0.000) 9.947 ======================= Grid point 161 (60/75) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 13.265 1.875 0.000) 13.397 1.879 ( 1.647 7.393 -0.000) 7.574 2.218 ( 1.778 4.124 -0.000) 4.491 2.398 ( 11.513 -1.568 0.000) 11.620 2.766 ( 16.104 -7.310 0.000) 17.686 3.089 ( -1.985 -9.898 0.000) 10.095 3.225 ( 3.893 -5.200 0.000) 6.495 3.597 ( -6.006 -0.334 -0.000) 6.015 4.078 ( 7.964 -3.500 0.000) 8.699 4.103 ( 14.098 -5.556 0.000) 15.153 4.343 ( 2.560 -19.791 0.000) 19.956 4.812 ( -6.457 -3.203 0.000) 7.208 5.134 ( 1.985 -1.314 0.000) 2.380 5.145 ( 3.345 10.859 -0.000) 11.362 5.778 ( -7.938 -1.057 -0.000) 8.008 5.819 ( -4.158 -0.804 -0.000) 4.235 5.916 ( 1.775 0.726 -0.000) 1.918 6.128 ( 0.636 -5.063 0.000) 5.103 6.319 ( 3.781 6.023 -0.000) 7.111 6.517 ( 8.735 -1.617 0.000) 8.883 6.701 ( 2.716 0.088 0.000) 2.717 6.837 ( 0.892 0.788 -0.000) 1.190 8.593 ( 5.667 2.765 -0.000) 6.306 8.919 ( 3.016 -10.269 0.000) 10.703 ======================= Grid point 162 (61/75) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 4.095 -1.876 0.000) 4.504 1.946 ( 1.287 -0.640 0.000) 1.437 2.457 ( 8.620 6.980 -0.000) 11.092 2.635 ( 13.682 -7.057 0.000) 15.395 2.835 ( 12.533 -14.954 0.000) 19.511 2.838 ( 2.241 -13.001 0.000) 13.193 3.313 ( 13.204 -0.382 0.000) 13.210 3.565 ( 5.468 -8.309 0.000) 9.947 3.941 ( 5.466 -14.931 0.000) 15.900 4.031 ( 8.966 -17.196 0.000) 19.393 4.319 ( 18.176 -10.089 0.000) 20.788 4.527 ( -0.064 -14.150 0.000) 14.150 5.315 ( 2.116 10.391 -0.000) 10.604 5.425 ( 2.607 8.908 -0.000) 9.282 5.578 ( -8.581 -0.928 -0.000) 8.631 5.674 ( -6.944 -2.459 -0.000) 7.367 5.968 ( 3.507 -0.424 0.000) 3.532 6.040 ( 0.616 -4.929 0.000) 4.967 6.495 ( 4.187 3.580 -0.000) 5.509 6.598 ( 2.745 -4.363 0.000) 5.155 6.775 ( 4.570 0.843 0.000) 4.647 6.847 ( -0.178 -1.115 0.000) 1.129 8.711 ( 10.138 -5.831 0.000) 11.696 8.796 ( 6.527 -11.752 0.000) 13.443 ======================= Grid point 182 (62/75) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 -0.000 -18.251) 18.251 0.852 ( 0.000 -0.000 -18.251) 18.251 1.493 ( 0.000 -0.000 -32.540) 32.540 2.249 ( -0.000 0.000 6.919) 6.919 2.249 ( -0.000 0.000 6.919) 6.919 2.436 ( -0.000 0.000 2.040) 2.040 2.694 ( -0.000 0.000 7.690) 7.690 2.974 ( -0.000 0.000 7.797) 7.797 2.974 ( -0.000 0.000 7.797) 7.797 3.612 ( -0.000 0.000 19.499) 19.499 3.656 ( 0.000 -0.000 -5.920) 5.920 3.656 ( 0.000 -0.000 -5.920) 5.920 5.743 ( 0.000 -0.000 -0.130) 0.130 5.743 ( 0.000 -0.000 -0.130) 0.130 5.766 ( 0.000 -0.000 -0.891) 0.891 5.766 ( 0.000 -0.000 -0.891) 0.891 6.106 ( -0.000 0.000 8.020) 8.020 6.120 ( -0.000 0.000 8.190) 8.190 6.482 ( -0.000 0.000 3.287) 3.287 6.482 ( -0.000 0.000 3.287) 3.287 6.900 ( 0.000 -0.000 -1.833) 1.833 6.900 ( 0.000 -0.000 -1.833) 1.833 7.076 ( 0.000 -0.000 -15.694) 15.694 8.362 ( -0.000 0.000 10.930) 10.930 ======================= Grid point 191 (63/75) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -0.000 -8.829 -8.085) 11.972 1.624 ( 0.000 -7.114 -16.098) 17.600 2.273 ( -0.000 -2.209 3.166) 3.861 2.288 ( -0.000 -7.997 4.713) 9.282 2.527 ( -0.000 0.040 6.539) 6.539 2.584 ( -0.000 -15.889 -5.020) 16.663 2.879 ( -0.000 -26.737 -5.960) 27.393 2.979 ( -0.000 -5.965 4.229) 7.312 3.321 ( -0.000 -20.411 4.332) 20.866 3.558 ( -0.000 -21.911 14.269) 26.148 3.773 ( 0.000 -0.537 -3.013) 3.061 4.205 ( -0.000 -19.079 -3.153) 19.338 5.512 ( 0.000 10.449 -0.424) 10.457 5.559 ( 0.000 9.043 0.260) 9.047 5.797 ( -0.000 -2.262 -0.006) 2.262 5.818 ( -0.000 -1.604 -0.657) 1.733 5.900 ( 0.000 1.686 0.121) 1.690 5.980 ( -0.000 -1.574 1.832) 2.416 6.415 ( -0.000 0.181 1.821) 1.830 6.455 ( 0.000 1.768 1.115) 2.090 6.700 ( 0.000 4.336 -2.615) 5.063 6.891 ( 0.000 1.782 -0.893) 1.993 7.983 ( -0.000 -20.977 -11.240) 23.798 8.592 ( -0.000 -14.488 15.859) 21.481 ======================= Grid point 192 (64/75) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 7.023 -7.023 -12.585) 16.032 1.518 ( 14.722 -14.722 -10.869) 23.486 2.159 ( 7.540 -7.540 -3.336) 11.173 2.212 ( 2.901 -2.901 8.255) 9.218 2.495 ( 4.515 -4.515 1.131) 6.484 2.506 ( 9.092 -9.092 -5.665) 14.051 2.544 ( 7.674 -7.674 -5.163) 12.018 3.051 ( 9.656 -9.656 5.941) 14.893 3.060 ( 12.029 -12.029 5.296) 17.817 3.283 ( 5.659 -5.659 18.730) 20.369 3.872 ( 5.671 -5.671 -3.531) 8.762 3.902 ( 7.160 -7.160 -2.272) 10.378 5.687 ( -2.804 2.804 -1.905) 4.399 5.698 ( -3.782 3.782 -0.471) 5.369 5.712 ( -3.105 3.105 -0.814) 4.466 5.731 ( -1.037 1.037 0.750) 1.647 5.921 ( -1.586 1.586 1.719) 2.826 5.973 ( 0.555 -0.555 3.438) 3.527 6.441 ( 0.749 -0.749 0.819) 1.339 6.475 ( 2.512 -2.512 3.336) 4.874 6.817 ( -3.401 3.401 -3.230) 5.793 6.861 ( -1.817 1.817 -0.622) 2.643 7.748 ( 13.766 -13.766 -13.535) 23.711 8.411 ( 12.140 -12.140 17.537) 24.542 ======================= Grid point 202 (65/75) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 0.000 2.885 -0.000) 2.885 1.862 ( 0.000 9.689 -0.000) 9.689 2.218 ( 0.000 2.052 -0.000) 2.052 2.301 ( -0.000 -1.945 0.000) 1.945 2.579 ( -0.000 -6.241 0.000) 6.241 3.127 ( -0.000 -10.081 0.000) 10.081 3.170 ( -0.000 -5.337 0.000) 5.337 3.765 ( 0.000 2.889 -0.000) 2.889 3.839 ( -0.000 -11.341 0.000) 11.341 3.996 ( -0.000 -3.717 0.000) 3.717 4.334 ( -0.000 -20.155 0.000) 20.155 4.881 ( -0.000 -3.196 0.000) 3.196 5.113 ( 0.000 11.330 -0.000) 11.330 5.117 ( -0.000 -2.778 0.000) 2.778 5.859 ( -0.000 -0.293 0.000) 0.293 5.879 ( -0.000 -0.604 0.000) 0.604 5.888 ( 0.000 0.571 -0.000) 0.571 6.123 ( -0.000 -4.539 0.000) 4.539 6.274 ( 0.000 6.076 -0.000) 6.076 6.422 ( -0.000 -1.490 0.000) 1.490 6.668 ( 0.000 0.137 -0.000) 0.137 6.828 ( 0.000 1.473 -0.000) 1.473 8.536 ( 0.000 2.409 -0.000) 2.409 8.891 ( -0.000 -10.205 0.000) 10.205 ======================= Grid point 203 (66/75) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 12.805 -2.644 0.000) 13.075 1.941 ( -0.918 -0.480 0.000) 1.036 2.325 ( 4.550 6.319 -0.000) 7.787 2.334 ( 10.655 -4.784 0.000) 11.680 2.581 ( 12.866 -11.484 0.000) 17.246 2.871 ( -2.615 -11.778 0.000) 12.064 3.127 ( 6.503 -4.976 0.000) 8.188 3.478 ( 1.521 -13.177 0.000) 13.265 3.832 ( 8.933 -20.196 0.000) 22.083 3.880 ( 1.508 -25.189 0.000) 25.234 3.982 ( 15.336 -5.649 0.000) 16.343 4.579 ( -3.334 -16.909 0.000) 17.234 5.285 ( 0.942 12.020 -0.000) 12.057 5.371 ( 2.155 11.398 -0.000) 11.600 5.755 ( -8.346 -1.225 -0.000) 8.435 5.791 ( -4.657 -1.980 0.000) 5.061 5.918 ( 1.900 -0.293 0.000) 1.922 6.036 ( -0.085 -4.252 0.000) 4.253 6.421 ( 3.370 4.111 -0.000) 5.316 6.483 ( 7.207 -1.769 0.000) 7.421 6.703 ( 2.773 0.930 0.000) 2.925 6.856 ( -0.576 0.953 -0.000) 1.113 8.537 ( 7.064 -8.341 0.000) 10.930 8.693 ( 3.580 -13.493 0.000) 13.959 ======================= Grid point 205 (67/75) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 3.441 -3.752 0.000) 5.091 1.897 ( 3.752 -3.441 0.000) 5.091 2.479 ( 10.637 -11.672 0.000) 15.791 2.479 ( 11.672 -10.637 0.000) 15.791 2.605 ( 0.734 -8.858 0.000) 8.889 2.605 ( 8.858 -0.734 0.000) 8.889 3.290 ( 5.298 -13.796 0.000) 14.779 3.290 ( 13.796 -5.298 0.000) 14.779 3.640 ( 17.140 -19.404 0.000) 25.890 3.640 ( 19.404 -17.140 0.000) 25.890 4.217 ( 1.544 -16.186 0.000) 16.260 4.217 ( 16.186 -1.544 0.000) 16.260 5.524 ( -9.789 0.710 -0.000) 9.815 5.524 ( -0.710 9.789 -0.000) 9.815 5.627 ( -5.813 -0.729 0.000) 5.859 5.627 ( 0.729 5.813 0.000) 5.859 5.962 ( 1.021 -2.221 0.000) 2.444 5.962 ( 2.221 -1.021 0.000) 2.444 6.521 ( 2.009 -2.609 0.000) 3.293 6.521 ( 2.609 -2.009 0.000) 3.293 6.808 ( -2.091 -2.291 0.000) 3.102 6.808 ( 2.291 2.091 0.000) 3.102 8.548 ( 11.195 -11.787 0.000) 16.257 8.548 ( 11.787 -11.195 0.000) 16.257 ======================= Grid point 234 (68/75) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.000 -6.942 -11.287) 13.250 1.408 ( -0.000 -16.116 -12.953) 20.676 2.124 ( -0.000 -9.006 -4.010) 9.859 2.153 ( -0.000 -5.374 6.437) 8.386 2.326 ( 0.000 -11.966 -11.616) 16.677 2.475 ( -0.000 -10.600 -0.362) 10.606 2.533 ( -0.000 -0.066 3.992) 3.993 2.881 ( -0.000 -3.807 4.530) 5.918 2.994 ( -0.000 -13.481 6.191) 14.834 3.243 ( -0.000 -9.229 20.370) 22.363 3.760 ( 0.000 -0.677 -3.208) 3.279 3.883 ( -0.000 -12.788 -3.103) 13.160 5.686 ( 0.000 6.470 -1.269) 6.594 5.705 ( 0.000 6.446 -0.108) 6.447 5.759 ( -0.000 -1.490 -0.042) 1.491 5.793 ( -0.000 -0.950 -0.708) 1.185 5.940 ( -0.000 2.247 2.989) 3.739 5.967 ( -0.000 -0.131 4.372) 4.374 6.420 ( -0.000 0.248 2.101) 2.116 6.451 ( -0.000 -1.737 2.200) 2.803 6.824 ( 0.000 7.771 -2.703) 8.228 6.920 ( 0.000 1.086 -1.018) 1.489 7.601 ( -0.000 -16.665 -14.477) 22.075 8.277 ( -0.000 -15.890 16.781) 23.110 ======================= Grid point 245 (69/75) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -0.000 -3.168 0.000) 3.168 1.961 ( 0.000 0.196 -0.000) 0.196 2.246 ( -0.000 -3.577 0.000) 3.577 2.288 ( 0.000 5.225 -0.000) 5.225 2.424 ( -0.000 -9.386 0.000) 9.386 2.906 ( -0.000 -12.113 0.000) 12.113 3.056 ( -0.000 -6.317 0.000) 6.317 3.489 ( -0.000 -23.379 0.000) 23.379 3.740 ( -0.000 -20.781 0.000) 20.781 3.802 ( 0.000 0.922 -0.000) 0.922 3.869 ( -0.000 -26.260 0.000) 26.260 4.616 ( -0.000 -18.411 0.000) 18.411 5.277 ( 0.000 12.496 -0.000) 12.496 5.350 ( 0.000 11.920 -0.000) 11.920 5.838 ( -0.000 -1.742 0.000) 1.742 5.857 ( -0.000 -1.537 0.000) 1.537 5.888 ( -0.000 -0.198 0.000) 0.198 6.038 ( -0.000 -4.108 0.000) 4.108 6.382 ( 0.000 4.686 -0.000) 4.686 6.401 ( -0.000 -0.663 0.000) 0.663 6.673 ( 0.000 1.129 -0.000) 1.129 6.862 ( 0.000 1.996 -0.000) 1.996 8.464 ( -0.000 -9.644 0.000) 9.644 8.659 ( -0.000 -14.203 0.000) 14.203 ======================= Grid point 247 (70/75) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 14.980 -4.817 0.000) 15.735 1.871 ( 0.384 -7.411 0.000) 7.421 2.227 ( 7.488 -5.783 0.000) 9.461 2.321 ( 7.426 -12.878 0.000) 14.866 2.445 ( 5.739 3.767 -0.000) 6.865 2.654 ( -2.016 -10.219 0.000) 10.416 3.033 ( 9.537 -4.621 0.000) 10.598 3.141 ( 11.553 -18.062 0.000) 21.441 3.369 ( 10.320 -25.477 0.000) 27.488 3.388 ( 4.284 -24.105 0.000) 24.483 3.928 ( 11.832 -1.069 0.000) 11.880 4.227 ( -1.116 -18.318 0.000) 18.352 5.520 ( 0.328 11.574 -0.000) 11.579 5.571 ( 1.319 8.914 -0.000) 9.011 5.733 ( -8.070 -0.956 -0.000) 8.126 5.748 ( -4.858 -2.236 0.000) 5.348 5.914 ( 1.902 0.044 0.000) 1.902 5.965 ( -0.275 -3.026 0.000) 3.039 6.453 ( 4.780 -1.236 0.000) 4.937 6.466 ( 2.294 0.273 0.000) 2.310 6.754 ( 2.328 4.332 -0.000) 4.918 6.867 ( -2.998 0.074 -0.000) 2.999 8.305 ( 10.459 -14.049 0.000) 17.515 8.391 ( 5.846 -17.312 0.000) 18.272 ======================= Grid point 278 (71/75) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 0.000 -0.000 -12.633) 12.633 1.179 ( 0.000 -0.000 -12.633) 12.633 2.098 ( -0.000 0.000 6.987) 6.987 2.098 ( -0.000 0.000 6.987) 6.987 2.110 ( 0.000 -0.000 -26.948) 26.948 2.404 ( -0.000 0.000 0.671) 0.671 2.547 ( -0.000 0.000 5.574) 5.574 2.842 ( -0.000 0.000 4.657) 4.657 2.842 ( -0.000 0.000 4.657) 4.657 3.167 ( -0.000 0.000 22.928) 22.928 3.752 ( 0.000 -0.000 -3.264) 3.264 3.752 ( 0.000 -0.000 -3.264) 3.264 5.744 ( 0.000 -0.000 -0.046) 0.046 5.744 ( 0.000 -0.000 -0.046) 0.046 5.784 ( 0.000 -0.000 -0.727) 0.727 5.784 ( 0.000 -0.000 -0.727) 0.727 5.965 ( -0.000 0.000 5.201) 5.201 5.969 ( -0.000 0.000 5.705) 5.705 6.423 ( -0.000 0.000 2.191) 2.191 6.423 ( -0.000 0.000 2.191) 2.191 6.931 ( 0.000 -0.000 -1.059) 1.059 6.931 ( 0.000 -0.000 -1.059) 1.059 7.415 ( 0.000 -0.000 -16.974) 16.974 8.094 ( -0.000 0.000 14.711) 14.711 ======================= Grid point 291 (72/75) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -0.000 -6.489 0.000) 6.489 1.874 ( -0.000 -9.676 0.000) 9.676 2.170 ( -0.000 -4.187 0.000) 4.187 2.234 ( -0.000 -9.637 0.000) 9.637 2.389 ( 0.000 4.188 -0.000) 4.188 2.676 ( -0.000 -11.196 0.000) 11.196 2.933 ( -0.000 -6.109 0.000) 6.109 3.011 ( -0.000 -22.920 0.000) 22.920 3.270 ( -0.000 -25.603 0.000) 25.603 3.360 ( -0.000 -24.945 0.000) 24.945 3.805 ( -0.000 -0.391 0.000) 0.391 4.240 ( -0.000 -19.327 0.000) 19.327 5.517 ( 0.000 11.699 -0.000) 11.699 5.557 ( 0.000 9.137 -0.000) 9.137 5.797 ( -0.000 -2.221 0.000) 2.221 5.826 ( -0.000 -1.567 0.000) 1.567 5.889 ( 0.000 0.357 -0.000) 0.357 5.969 ( -0.000 -2.964 0.000) 2.964 6.395 ( -0.000 -0.030 0.000) 0.030 6.441 ( 0.000 1.111 -0.000) 1.111 6.730 ( 0.000 4.822 -0.000) 4.822 6.901 ( 0.000 1.872 -0.000) 1.872 8.194 ( -0.000 -16.680 0.000) 16.680 8.334 ( -0.000 -18.961 0.000) 18.961 ======================= Grid point 293 (73/75) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 4.661 -17.258 0.000) 17.877 1.610 ( 17.258 -4.661 0.000) 17.877 2.125 ( 4.839 -5.243 0.000) 7.135 2.125 ( 5.243 -4.839 0.000) 7.135 2.489 ( -0.532 -6.386 0.000) 6.408 2.489 ( 6.386 0.532 0.000) 6.408 2.891 ( 9.960 -11.572 0.000) 15.268 2.891 ( 11.572 -9.960 0.000) 15.268 2.993 ( 6.014 -15.357 0.000) 16.492 2.993 ( 15.357 -6.014 0.000) 16.492 3.918 ( 0.277 -12.165 0.000) 12.169 3.918 ( 12.165 -0.277 0.000) 12.169 5.705 ( -3.649 1.904 -0.000) 4.115 5.705 ( -1.904 3.649 -0.000) 4.115 5.722 ( -4.600 0.814 -0.000) 4.671 5.722 ( -0.814 4.600 -0.000) 4.671 5.920 ( 0.047 -1.249 0.000) 1.250 5.920 ( 1.249 -0.047 0.000) 1.250 6.434 ( 0.851 -2.727 0.000) 2.857 6.434 ( 2.727 -0.851 0.000) 2.857 6.859 ( -5.722 -0.515 0.000) 5.745 6.859 ( 0.515 5.722 -0.000) 5.745 8.060 ( 11.920 -12.829 0.000) 17.512 8.060 ( 12.829 -11.920 0.000) 17.512 ======================= Grid point 336 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -0.000 -5.374 0.000) 5.374 1.570 ( -0.000 -19.643 0.000) 19.643 2.074 ( -0.000 -6.247 0.000) 6.247 2.079 ( -0.000 -5.158 0.000) 5.158 2.422 ( -0.000 -0.492 0.000) 0.492 2.489 ( -0.000 -7.503 0.000) 7.503 2.723 ( -0.000 -6.018 0.000) 6.018 2.832 ( -0.000 -3.916 0.000) 3.916 2.841 ( -0.000 -16.169 0.000) 16.169 2.953 ( -0.000 -15.733 0.000) 15.733 3.794 ( -0.000 -0.618 0.000) 0.618 3.916 ( -0.000 -12.728 0.000) 12.728 5.696 ( 0.000 5.000 -0.000) 5.000 5.711 ( 0.000 7.730 -0.000) 7.730 5.760 ( -0.000 -1.482 0.000) 1.482 5.801 ( -0.000 -0.931 0.000) 0.931 5.900 ( 0.000 0.648 -0.000) 0.648 5.925 ( -0.000 -1.598 0.000) 1.598 6.397 ( 0.000 0.149 -0.000) 0.149 6.427 ( -0.000 -2.007 0.000) 2.007 6.851 ( 0.000 7.079 -0.000) 7.079 6.931 ( 0.000 1.129 -0.000) 1.129 7.893 ( -0.000 -12.403 0.000) 12.403 7.964 ( -0.000 -17.377 0.000) 17.377 ======================= Grid point 382 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -0.000 0.000 0.000) 0.000 1.324 ( -0.000 0.000 0.000) 0.000 2.011 ( 0.000 -0.000 -0.000) 0.000 2.011 ( 0.000 -0.000 -0.000) 0.000 2.413 ( 0.000 -0.000 -0.708) 0.708 2.413 ( -0.000 0.000 0.708) 0.708 2.686 ( 0.000 -0.000 -22.612) 22.612 2.686 ( -0.000 0.000 22.612) 22.612 2.792 ( 0.000 -0.000 -0.000) 0.000 2.792 ( 0.000 -0.000 -0.000) 0.000 3.787 ( 0.000 -0.000 -0.000) 0.000 3.787 ( 0.000 -0.000 -0.000) 0.000 5.745 ( 0.000 -0.000 -0.000) 0.000 5.745 ( 0.000 -0.000 -0.000) 0.000 5.792 ( 0.000 -0.000 -0.000) 0.000 5.792 ( 0.000 -0.000 -0.000) 0.000 5.908 ( 0.000 -0.000 -0.023) 0.023 5.908 ( -0.000 0.000 0.023) 0.023 6.399 ( 0.000 -0.000 -0.000) 0.000 6.399 ( 0.000 -0.000 -0.000) 0.000 6.942 ( 0.000 -0.000 -0.000) 0.000 6.942 ( 0.000 -0.000 -0.000) 0.000 7.766 ( 0.000 -0.000 -16.751) 16.751 7.766 ( -0.000 0.000 16.751) 16.751 =================== 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 2217.526 2217.526 1253.554 0.000 -0.000 0.000 3/15552 20.0 233.819 233.819 96.471 0.000 -0.000 0.000 3/15552 30.0 87.745 87.745 36.015 0.000 -0.000 0.000 3/15552 40.0 50.502 50.502 20.825 0.000 -0.000 0.000 3/15552 50.0 34.835 34.835 14.353 0.000 -0.000 0.000 3/15552 60.0 26.462 26.462 10.867 0.000 -0.000 0.000 3/15552 70.0 21.333 21.333 8.725 0.000 -0.000 0.000 3/15552 80.0 17.895 17.895 7.291 0.000 -0.000 0.000 3/15552 90.0 15.438 15.438 6.270 0.000 -0.000 0.000 3/15552 100.0 13.595 13.595 5.506 0.000 -0.000 0.000 3/15552 110.0 12.160 12.160 4.914 0.000 -0.000 0.000 3/15552 120.0 11.010 11.010 4.442 0.000 -0.000 0.000 3/15552 130.0 10.067 10.067 4.056 0.000 -0.000 0.000 3/15552 140.0 9.278 9.278 3.734 0.000 -0.000 0.000 3/15552 150.0 8.608 8.608 3.461 0.000 -0.000 0.000 3/15552 160.0 8.031 8.031 3.227 0.000 -0.000 0.000 3/15552 170.0 7.528 7.528 3.023 0.000 -0.000 0.000 3/15552 180.0 7.087 7.087 2.845 0.000 -0.000 0.000 3/15552 190.0 6.696 6.696 2.687 0.000 -0.000 0.000 3/15552 200.0 6.346 6.346 2.545 0.000 -0.000 0.000 3/15552 210.0 6.032 6.032 2.419 0.000 -0.000 0.000 3/15552 220.0 5.748 5.748 2.304 0.000 -0.000 0.000 3/15552 230.0 5.490 5.490 2.201 0.000 -0.000 0.000 3/15552 240.0 5.255 5.255 2.106 0.000 -0.000 0.000 3/15552 250.0 5.039 5.039 2.019 0.000 -0.000 0.000 3/15552 260.0 4.841 4.841 1.939 0.000 -0.000 0.000 3/15552 270.0 4.658 4.658 1.866 0.000 -0.000 0.000 3/15552 280.0 4.488 4.488 1.798 0.000 -0.000 0.000 3/15552 290.0 4.330 4.330 1.734 0.000 -0.000 0.000 3/15552 300.0 4.184 4.184 1.675 0.000 -0.000 0.000 3/15552 310.0 4.047 4.047 1.620 0.000 -0.000 0.000 3/15552 320.0 3.918 3.918 1.569 0.000 -0.000 0.000 3/15552 330.0 3.798 3.798 1.521 0.000 -0.000 0.000 3/15552 340.0 3.685 3.685 1.475 0.000 -0.000 0.000 3/15552 350.0 3.578 3.578 1.433 0.000 -0.000 0.000 3/15552 360.0 3.478 3.478 1.392 0.000 -0.000 0.000 3/15552 370.0 3.383 3.383 1.354 0.000 -0.000 0.000 3/15552 380.0 3.293 3.293 1.318 0.000 -0.000 0.000 3/15552 390.0 3.208 3.208 1.284 0.000 -0.000 0.000 3/15552 400.0 3.127 3.127 1.252 0.000 -0.000 0.000 3/15552 410.0 3.050 3.050 1.221 0.000 -0.000 0.000 3/15552 420.0 2.977 2.977 1.191 0.000 -0.000 0.000 3/15552 430.0 2.907 2.907 1.164 0.000 -0.000 0.000 3/15552 440.0 2.841 2.841 1.137 0.000 -0.000 0.000 3/15552 450.0 2.777 2.777 1.111 0.000 -0.000 0.000 3/15552 460.0 2.716 2.716 1.087 0.000 -0.000 0.000 3/15552 470.0 2.658 2.658 1.064 0.000 -0.000 0.000 3/15552 480.0 2.602 2.602 1.042 0.000 -0.000 0.000 3/15552 490.0 2.549 2.549 1.020 0.000 -0.000 0.000 3/15552 500.0 2.498 2.498 1.000 0.000 -0.000 0.000 3/15552 510.0 2.449 2.449 0.980 0.000 -0.000 0.000 3/15552 520.0 2.401 2.401 0.961 0.000 -0.000 0.000 3/15552 530.0 2.356 2.356 0.943 0.000 -0.000 0.000 3/15552 540.0 2.312 2.312 0.925 0.000 -0.000 0.000 3/15552 550.0 2.270 2.270 0.908 0.000 -0.000 0.000 3/15552 560.0 2.229 2.229 0.892 0.000 -0.000 0.000 3/15552 570.0 2.190 2.190 0.876 0.000 -0.000 0.000 3/15552 580.0 2.152 2.152 0.861 0.000 -0.000 0.000 3/15552 590.0 2.115 2.115 0.846 0.000 -0.000 0.000 3/15552 600.0 2.080 2.080 0.832 0.000 -0.000 0.000 3/15552 610.0 2.046 2.046 0.819 0.000 -0.000 0.000 3/15552 620.0 2.013 2.013 0.805 0.000 -0.000 0.000 3/15552 630.0 1.981 1.981 0.793 0.000 -0.000 0.000 3/15552 640.0 1.950 1.950 0.780 0.000 -0.000 0.000 3/15552 650.0 1.920 1.920 0.768 0.000 -0.000 0.000 3/15552 660.0 1.891 1.891 0.756 0.000 -0.000 0.000 3/15552 670.0 1.862 1.862 0.745 0.000 -0.000 0.000 3/15552 680.0 1.835 1.835 0.734 0.000 -0.000 0.000 3/15552 690.0 1.808 1.808 0.723 0.000 -0.000 0.000 3/15552 700.0 1.782 1.782 0.713 0.000 -0.000 0.000 3/15552 710.0 1.757 1.757 0.703 0.000 -0.000 0.000 3/15552 720.0 1.733 1.733 0.693 0.000 -0.000 0.000 3/15552 730.0 1.709 1.709 0.684 0.000 -0.000 0.000 3/15552 740.0 1.686 1.686 0.674 0.000 -0.000 0.000 3/15552 750.0 1.663 1.663 0.665 0.000 -0.000 0.000 3/15552 760.0 1.641 1.641 0.657 0.000 -0.000 0.000 3/15552 770.0 1.620 1.620 0.648 0.000 -0.000 0.000 3/15552 780.0 1.599 1.599 0.640 0.000 -0.000 0.000 3/15552 790.0 1.579 1.579 0.632 0.000 -0.000 0.000 3/15552 800.0 1.559 1.559 0.624 0.000 -0.000 0.000 3/15552 810.0 1.540 1.540 0.616 0.000 -0.000 0.000 3/15552 820.0 1.521 1.521 0.609 0.000 -0.000 0.000 3/15552 830.0 1.503 1.503 0.601 0.000 -0.000 0.000 3/15552 840.0 1.485 1.485 0.594 0.000 -0.000 0.000 3/15552 850.0 1.467 1.467 0.587 0.000 -0.000 0.000 3/15552 860.0 1.450 1.450 0.580 0.000 -0.000 0.000 3/15552 870.0 1.434 1.434 0.574 0.000 -0.000 0.000 3/15552 880.0 1.417 1.417 0.567 0.000 -0.000 0.000 3/15552 890.0 1.401 1.401 0.561 0.000 -0.000 0.000 3/15552 900.0 1.386 1.386 0.554 0.000 -0.000 0.000 3/15552 910.0 1.371 1.371 0.548 0.000 -0.000 0.000 3/15552 920.0 1.356 1.356 0.542 0.000 -0.000 0.000 3/15552 930.0 1.341 1.341 0.536 0.000 -0.000 0.000 3/15552 940.0 1.327 1.327 0.531 0.000 -0.000 0.000 3/15552 950.0 1.313 1.313 0.525 0.000 -0.000 0.000 3/15552 960.0 1.299 1.299 0.520 0.000 -0.000 0.000 3/15552 970.0 1.286 1.286 0.514 0.000 -0.000 0.000 3/15552 980.0 1.273 1.273 0.509 0.000 -0.000 0.000 3/15552 990.0 1.260 1.260 0.504 0.000 -0.000 0.000 3/15552 1000.0 1.247 1.247 0.499 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 21:36:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|