----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:50:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 576 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.709174434087244 0.000000000000000 0.000000000000000 b -1.854587217043622 3.212239286987322 0.000000000000000 c 0.000000000000000 0.000000000000000 6.163759180000000 Atomic positions (fractional): *1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 *2 Se 0.66666666666667 0.33333333333333 0.25472858655818 78.960 3 Se 0.33333333333333 0.66666666666667 0.74527141344182 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.709174434087244 0.000000000000000 0.000000000000000 b -1.854587217043622 3.212239286987322 0.000000000000000 c 0.000000000000000 0.000000000000000 6.163759180000000 Atomic positions (fractional): *1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 1 *2 Se 0.66666666666667 0.33333333333333 0.25472858655818 78.960 > 2 3 Se 0.33333333333333 0.66666666666667 0.74527141344182 78.960 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.836697736348976 0.000000000000000 0.000000000000000 b -7.418348868174488 12.848957147949289 0.000000000000000 c 0.000000000000000 0.000000000000000 18.491277539999999 Atomic positions (fractional): *1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 1 2 Hf 0.25000000000000 0.00000000000000 0.00000000000000 178.490 > 1 3 Hf 0.50000000000000 0.00000000000000 0.00000000000000 178.490 > 1 4 Hf 0.75000000000000 0.00000000000000 0.00000000000000 178.490 > 1 5 Hf 0.00000000000000 0.25000000000000 0.00000000000000 178.490 > 1 6 Hf 0.25000000000000 0.25000000000000 0.00000000000000 178.490 > 1 7 Hf 0.50000000000000 0.25000000000000 0.00000000000000 178.490 > 1 8 Hf 0.75000000000000 0.25000000000000 0.00000000000000 178.490 > 1 9 Hf 0.00000000000000 0.50000000000000 0.00000000000000 178.490 > 1 10 Hf 0.25000000000000 0.50000000000000 0.00000000000000 178.490 > 1 11 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 1 12 Hf 0.75000000000000 0.50000000000000 0.00000000000000 178.490 > 1 13 Hf 0.00000000000000 0.75000000000000 0.00000000000000 178.490 > 1 14 Hf 0.25000000000000 0.75000000000000 0.00000000000000 178.490 > 1 15 Hf 0.50000000000000 0.75000000000000 0.00000000000000 178.490 > 1 16 Hf 0.75000000000000 0.75000000000000 0.00000000000000 178.490 > 1 17 Hf 0.00000000000000 0.00000000000000 0.33333333333333 178.490 > 1 18 Hf 0.25000000000000 0.00000000000000 0.33333333333333 178.490 > 1 19 Hf 0.50000000000000 0.00000000000000 0.33333333333333 178.490 > 1 20 Hf 0.75000000000000 0.00000000000000 0.33333333333333 178.490 > 1 21 Hf 0.00000000000000 0.25000000000000 0.33333333333333 178.490 > 1 22 Hf 0.25000000000000 0.25000000000000 0.33333333333333 178.490 > 1 23 Hf 0.50000000000000 0.25000000000000 0.33333333333333 178.490 > 1 24 Hf 0.75000000000000 0.25000000000000 0.33333333333333 178.490 > 1 25 Hf 0.00000000000000 0.50000000000000 0.33333333333333 178.490 > 1 26 Hf 0.25000000000000 0.50000000000000 0.33333333333333 178.490 > 1 27 Hf 0.50000000000000 0.50000000000000 0.33333333333333 178.490 > 1 28 Hf 0.75000000000000 0.50000000000000 0.33333333333333 178.490 > 1 29 Hf 0.00000000000000 0.75000000000000 0.33333333333333 178.490 > 1 30 Hf 0.25000000000000 0.75000000000000 0.33333333333333 178.490 > 1 31 Hf 0.50000000000000 0.75000000000000 0.33333333333333 178.490 > 1 32 Hf 0.75000000000000 0.75000000000000 0.33333333333333 178.490 > 1 33 Hf 0.00000000000000 0.00000000000000 0.66666666666667 178.490 > 1 34 Hf 0.25000000000000 0.00000000000000 0.66666666666667 178.490 > 1 35 Hf 0.50000000000000 0.00000000000000 0.66666666666667 178.490 > 1 36 Hf 0.75000000000000 0.00000000000000 0.66666666666667 178.490 > 1 37 Hf 0.00000000000000 0.25000000000000 0.66666666666667 178.490 > 1 38 Hf 0.25000000000000 0.25000000000000 0.66666666666667 178.490 > 1 39 Hf 0.50000000000000 0.25000000000000 0.66666666666667 178.490 > 1 40 Hf 0.75000000000000 0.25000000000000 0.66666666666667 178.490 > 1 41 Hf 0.00000000000000 0.50000000000000 0.66666666666667 178.490 > 1 42 Hf 0.25000000000000 0.50000000000000 0.66666666666667 178.490 > 1 43 Hf 0.50000000000000 0.50000000000000 0.66666666666667 178.490 > 1 44 Hf 0.75000000000000 0.50000000000000 0.66666666666667 178.490 > 1 45 Hf 0.00000000000000 0.75000000000000 0.66666666666667 178.490 > 1 46 Hf 0.25000000000000 0.75000000000000 0.66666666666667 178.490 > 1 47 Hf 0.50000000000000 0.75000000000000 0.66666666666667 178.490 > 1 48 Hf 0.75000000000000 0.75000000000000 0.66666666666667 178.490 > 1 *49 Se 0.16666666666667 0.08333333333333 0.08490952885273 78.960 > 2 50 Se 0.41666666666667 0.08333333333333 0.08490952885273 78.960 > 2 51 Se 0.66666666666667 0.08333333333333 0.08490952885273 78.960 > 2 52 Se 0.91666666666667 0.08333333333333 0.08490952885273 78.960 > 2 53 Se 0.16666666666667 0.33333333333333 0.08490952885273 78.960 > 2 54 Se 0.41666666666667 0.33333333333333 0.08490952885273 78.960 > 2 55 Se 0.66666666666667 0.33333333333333 0.08490952885273 78.960 > 2 56 Se 0.91666666666667 0.33333333333333 0.08490952885273 78.960 > 2 57 Se 0.16666666666667 0.58333333333333 0.08490952885273 78.960 > 2 58 Se 0.41666666666667 0.58333333333333 0.08490952885273 78.960 > 2 59 Se 0.66666666666667 0.58333333333333 0.08490952885273 78.960 > 2 60 Se 0.91666666666667 0.58333333333333 0.08490952885273 78.960 > 2 61 Se 0.16666666666667 0.83333333333333 0.08490952885273 78.960 > 2 62 Se 0.41666666666667 0.83333333333333 0.08490952885273 78.960 > 2 63 Se 0.66666666666667 0.83333333333333 0.08490952885273 78.960 > 2 64 Se 0.91666666666667 0.83333333333333 0.08490952885273 78.960 > 2 65 Se 0.16666666666667 0.08333333333333 0.41824286218606 78.960 > 2 66 Se 0.41666666666667 0.08333333333333 0.41824286218606 78.960 > 2 67 Se 0.66666666666667 0.08333333333333 0.41824286218606 78.960 > 2 68 Se 0.91666666666667 0.08333333333333 0.41824286218606 78.960 > 2 69 Se 0.16666666666667 0.33333333333333 0.41824286218606 78.960 > 2 70 Se 0.41666666666667 0.33333333333333 0.41824286218606 78.960 > 2 71 Se 0.66666666666667 0.33333333333333 0.41824286218606 78.960 > 2 72 Se 0.91666666666667 0.33333333333333 0.41824286218606 78.960 > 2 73 Se 0.16666666666667 0.58333333333333 0.41824286218606 78.960 > 2 74 Se 0.41666666666667 0.58333333333333 0.41824286218606 78.960 > 2 75 Se 0.66666666666667 0.58333333333333 0.41824286218606 78.960 > 2 76 Se 0.91666666666667 0.58333333333333 0.41824286218606 78.960 > 2 77 Se 0.16666666666667 0.83333333333333 0.41824286218606 78.960 > 2 78 Se 0.41666666666667 0.83333333333333 0.41824286218606 78.960 > 2 79 Se 0.66666666666667 0.83333333333333 0.41824286218606 78.960 > 2 80 Se 0.91666666666667 0.83333333333333 0.41824286218606 78.960 > 2 81 Se 0.16666666666667 0.08333333333333 0.75157619551939 78.960 > 2 82 Se 0.41666666666667 0.08333333333333 0.75157619551939 78.960 > 2 83 Se 0.66666666666667 0.08333333333333 0.75157619551939 78.960 > 2 84 Se 0.91666666666667 0.08333333333333 0.75157619551939 78.960 > 2 85 Se 0.16666666666667 0.33333333333333 0.75157619551939 78.960 > 2 86 Se 0.41666666666667 0.33333333333333 0.75157619551939 78.960 > 2 87 Se 0.66666666666667 0.33333333333333 0.75157619551939 78.960 > 2 88 Se 0.91666666666667 0.33333333333333 0.75157619551939 78.960 > 2 89 Se 0.16666666666667 0.58333333333333 0.75157619551939 78.960 > 2 90 Se 0.41666666666667 0.58333333333333 0.75157619551939 78.960 > 2 91 Se 0.66666666666667 0.58333333333333 0.75157619551939 78.960 > 2 92 Se 0.91666666666667 0.58333333333333 0.75157619551939 78.960 > 2 93 Se 0.16666666666667 0.83333333333333 0.75157619551939 78.960 > 2 94 Se 0.41666666666667 0.83333333333333 0.75157619551939 78.960 > 2 95 Se 0.66666666666667 0.83333333333333 0.75157619551939 78.960 > 2 96 Se 0.91666666666667 0.83333333333333 0.75157619551939 78.960 > 2 97 Se 0.08333333333333 0.16666666666667 0.24842380448061 78.960 > 3 98 Se 0.33333333333333 0.16666666666667 0.24842380448061 78.960 > 3 99 Se 0.58333333333333 0.16666666666667 0.24842380448061 78.960 > 3 100 Se 0.83333333333333 0.16666666666667 0.24842380448061 78.960 > 3 101 Se 0.08333333333333 0.41666666666667 0.24842380448061 78.960 > 3 102 Se 0.33333333333333 0.41666666666667 0.24842380448061 78.960 > 3 103 Se 0.58333333333333 0.41666666666667 0.24842380448061 78.960 > 3 104 Se 0.83333333333333 0.41666666666667 0.24842380448061 78.960 > 3 105 Se 0.08333333333333 0.66666666666667 0.24842380448061 78.960 > 3 106 Se 0.33333333333333 0.66666666666667 0.24842380448061 78.960 > 3 107 Se 0.58333333333333 0.66666666666667 0.24842380448061 78.960 > 3 108 Se 0.83333333333333 0.66666666666667 0.24842380448061 78.960 > 3 109 Se 0.08333333333333 0.91666666666667 0.24842380448061 78.960 > 3 110 Se 0.33333333333333 0.91666666666667 0.24842380448061 78.960 > 3 111 Se 0.58333333333333 0.91666666666667 0.24842380448061 78.960 > 3 112 Se 0.83333333333333 0.91666666666667 0.24842380448061 78.960 > 3 113 Se 0.08333333333333 0.16666666666667 0.58175713781394 78.960 > 3 114 Se 0.33333333333333 0.16666666666667 0.58175713781394 78.960 > 3 115 Se 0.58333333333333 0.16666666666667 0.58175713781394 78.960 > 3 116 Se 0.83333333333333 0.16666666666667 0.58175713781394 78.960 > 3 117 Se 0.08333333333333 0.41666666666667 0.58175713781394 78.960 > 3 118 Se 0.33333333333333 0.41666666666667 0.58175713781394 78.960 > 3 119 Se 0.58333333333333 0.41666666666667 0.58175713781394 78.960 > 3 120 Se 0.83333333333333 0.41666666666667 0.58175713781394 78.960 > 3 121 Se 0.08333333333333 0.66666666666667 0.58175713781394 78.960 > 3 122 Se 0.33333333333333 0.66666666666667 0.58175713781394 78.960 > 3 123 Se 0.58333333333333 0.66666666666667 0.58175713781394 78.960 > 3 124 Se 0.83333333333333 0.66666666666667 0.58175713781394 78.960 > 3 125 Se 0.08333333333333 0.91666666666667 0.58175713781394 78.960 > 3 126 Se 0.33333333333333 0.91666666666667 0.58175713781394 78.960 > 3 127 Se 0.58333333333333 0.91666666666667 0.58175713781394 78.960 > 3 128 Se 0.83333333333333 0.91666666666667 0.58175713781394 78.960 > 3 129 Se 0.08333333333333 0.16666666666667 0.91509047114727 78.960 > 3 130 Se 0.33333333333333 0.16666666666667 0.91509047114727 78.960 > 3 131 Se 0.58333333333333 0.16666666666667 0.91509047114727 78.960 > 3 132 Se 0.83333333333333 0.16666666666667 0.91509047114727 78.960 > 3 133 Se 0.08333333333333 0.41666666666667 0.91509047114727 78.960 > 3 134 Se 0.33333333333333 0.41666666666667 0.91509047114727 78.960 > 3 135 Se 0.58333333333333 0.41666666666667 0.91509047114727 78.960 > 3 136 Se 0.83333333333333 0.41666666666667 0.91509047114727 78.960 > 3 137 Se 0.08333333333333 0.66666666666667 0.91509047114727 78.960 > 3 138 Se 0.33333333333333 0.66666666666667 0.91509047114727 78.960 > 3 139 Se 0.58333333333333 0.66666666666667 0.91509047114727 78.960 > 3 140 Se 0.83333333333333 0.66666666666667 0.91509047114727 78.960 > 3 141 Se 0.08333333333333 0.91666666666667 0.91509047114727 78.960 > 3 142 Se 0.33333333333333 0.91666666666667 0.91509047114727 78.960 > 3 143 Se 0.58333333333333 0.91666666666667 0.91509047114727 78.960 > 3 144 Se 0.83333333333333 0.91666666666667 0.91509047114727 78.960 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.3463759 0.0000000 0.0000000 0.0000000 22.3463759 0.0000000 0.0000000 0.0000000 7.9552986 -------------------------- Born effective charges -------------------------- 1 Hf 9.6007946 0.0000000 0.0000000 0.0000000 9.6007946 0.0000000 0.0000000 0.0000000 2.1797174 2 Se -4.8003973 -0.0000000 0.0000000 0.0000000 -4.8003973 0.0000000 0.0000000 0.0000000 -1.0898587 3 Se -4.8003973 -0.0000000 0.0000000 0.0000000 -4.8003973 0.0000000 0.0000000 0.0000000 -1.0898587 ---------------------------------------------------------------------------- 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: 2574/2574 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 153 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 9 --- Eigsh_solver_block: 1 / 9 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 2 / 9 --- Block_size: 62 Use standard eigh solver. --- Eigsh_solver_block: 3 / 9 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 9 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (215, 211), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (48, 46), data: True |-- (62, 62), data: True |-- (99, 97), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 80 / 80 - Time: 0.189 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.201 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 2574/2574 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 153 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 9 --- Eigsh_solver_block: 1 / 9 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 2 / 9 --- Block_size: 62 Use standard eigh solver. --- Eigsh_solver_block: 3 / 9 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 9 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (215, 211), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (48, 46), data: True |-- (62, 62), data: True |-- (99, 97), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:50:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:50:24]------------------------- 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): [4 4 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.709174434087244 0.000000000000000 0.000000000000000 b -1.854587217043622 3.212239286987322 0.000000000000000 c 0.000000000000000 0.000000000000000 6.163759180000000 Atomic positions (fractional): 1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 2 Se 0.66666666666667 0.33333333333333 0.25472858655818 78.960 3 Se 0.33333333333333 0.66666666666667 0.74527141344182 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.836697736348976 0.000000000000000 0.000000000000000 b -7.418348868174488 12.848957147949289 0.000000000000000 c 0.000000000000000 0.000000000000000 18.491277539999999 Atomic positions (fractional): 1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 1 2 Hf 0.25000000000000 0.00000000000000 0.00000000000000 178.490 > 1 3 Hf 0.50000000000000 0.00000000000000 0.00000000000000 178.490 > 1 4 Hf 0.75000000000000 0.00000000000000 0.00000000000000 178.490 > 1 5 Hf 0.00000000000000 0.25000000000000 0.00000000000000 178.490 > 1 6 Hf 0.25000000000000 0.25000000000000 0.00000000000000 178.490 > 1 7 Hf 0.50000000000000 0.25000000000000 0.00000000000000 178.490 > 1 8 Hf 0.75000000000000 0.25000000000000 0.00000000000000 178.490 > 1 9 Hf 0.00000000000000 0.50000000000000 0.00000000000000 178.490 > 1 10 Hf 0.25000000000000 0.50000000000000 0.00000000000000 178.490 > 1 11 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 1 12 Hf 0.75000000000000 0.50000000000000 0.00000000000000 178.490 > 1 13 Hf 0.00000000000000 0.75000000000000 0.00000000000000 178.490 > 1 14 Hf 0.25000000000000 0.75000000000000 0.00000000000000 178.490 > 1 15 Hf 0.50000000000000 0.75000000000000 0.00000000000000 178.490 > 1 16 Hf 0.75000000000000 0.75000000000000 0.00000000000000 178.490 > 1 17 Hf 0.00000000000000 0.00000000000000 0.33333333333333 178.490 > 1 18 Hf 0.25000000000000 0.00000000000000 0.33333333333333 178.490 > 1 19 Hf 0.50000000000000 0.00000000000000 0.33333333333333 178.490 > 1 20 Hf 0.75000000000000 0.00000000000000 0.33333333333333 178.490 > 1 21 Hf 0.00000000000000 0.25000000000000 0.33333333333333 178.490 > 1 22 Hf 0.25000000000000 0.25000000000000 0.33333333333333 178.490 > 1 23 Hf 0.50000000000000 0.25000000000000 0.33333333333333 178.490 > 1 24 Hf 0.75000000000000 0.25000000000000 0.33333333333333 178.490 > 1 25 Hf 0.00000000000000 0.50000000000000 0.33333333333333 178.490 > 1 26 Hf 0.25000000000000 0.50000000000000 0.33333333333333 178.490 > 1 27 Hf 0.50000000000000 0.50000000000000 0.33333333333333 178.490 > 1 28 Hf 0.75000000000000 0.50000000000000 0.33333333333333 178.490 > 1 29 Hf 0.00000000000000 0.75000000000000 0.33333333333333 178.490 > 1 30 Hf 0.25000000000000 0.75000000000000 0.33333333333333 178.490 > 1 31 Hf 0.50000000000000 0.75000000000000 0.33333333333333 178.490 > 1 32 Hf 0.75000000000000 0.75000000000000 0.33333333333333 178.490 > 1 33 Hf 0.00000000000000 0.00000000000000 0.66666666666667 178.490 > 1 34 Hf 0.25000000000000 0.00000000000000 0.66666666666667 178.490 > 1 35 Hf 0.50000000000000 0.00000000000000 0.66666666666667 178.490 > 1 36 Hf 0.75000000000000 0.00000000000000 0.66666666666667 178.490 > 1 37 Hf 0.00000000000000 0.25000000000000 0.66666666666667 178.490 > 1 38 Hf 0.25000000000000 0.25000000000000 0.66666666666667 178.490 > 1 39 Hf 0.50000000000000 0.25000000000000 0.66666666666667 178.490 > 1 40 Hf 0.75000000000000 0.25000000000000 0.66666666666667 178.490 > 1 41 Hf 0.00000000000000 0.50000000000000 0.66666666666667 178.490 > 1 42 Hf 0.25000000000000 0.50000000000000 0.66666666666667 178.490 > 1 43 Hf 0.50000000000000 0.50000000000000 0.66666666666667 178.490 > 1 44 Hf 0.75000000000000 0.50000000000000 0.66666666666667 178.490 > 1 45 Hf 0.00000000000000 0.75000000000000 0.66666666666667 178.490 > 1 46 Hf 0.25000000000000 0.75000000000000 0.66666666666667 178.490 > 1 47 Hf 0.50000000000000 0.75000000000000 0.66666666666667 178.490 > 1 48 Hf 0.75000000000000 0.75000000000000 0.66666666666667 178.490 > 1 49 Se 0.16666666666667 0.08333333333333 0.08490952885273 78.960 > 49 50 Se 0.41666666666667 0.08333333333333 0.08490952885273 78.960 > 49 51 Se 0.66666666666667 0.08333333333333 0.08490952885273 78.960 > 49 52 Se 0.91666666666667 0.08333333333333 0.08490952885273 78.960 > 49 53 Se 0.16666666666667 0.33333333333333 0.08490952885273 78.960 > 49 54 Se 0.41666666666667 0.33333333333333 0.08490952885273 78.960 > 49 55 Se 0.66666666666667 0.33333333333333 0.08490952885273 78.960 > 49 56 Se 0.91666666666667 0.33333333333333 0.08490952885273 78.960 > 49 57 Se 0.16666666666667 0.58333333333333 0.08490952885273 78.960 > 49 58 Se 0.41666666666667 0.58333333333333 0.08490952885273 78.960 > 49 59 Se 0.66666666666667 0.58333333333333 0.08490952885273 78.960 > 49 60 Se 0.91666666666667 0.58333333333333 0.08490952885273 78.960 > 49 61 Se 0.16666666666667 0.83333333333333 0.08490952885273 78.960 > 49 62 Se 0.41666666666667 0.83333333333333 0.08490952885273 78.960 > 49 63 Se 0.66666666666667 0.83333333333333 0.08490952885273 78.960 > 49 64 Se 0.91666666666667 0.83333333333333 0.08490952885273 78.960 > 49 65 Se 0.16666666666667 0.08333333333333 0.41824286218606 78.960 > 49 66 Se 0.41666666666667 0.08333333333333 0.41824286218606 78.960 > 49 67 Se 0.66666666666667 0.08333333333333 0.41824286218606 78.960 > 49 68 Se 0.91666666666667 0.08333333333333 0.41824286218606 78.960 > 49 69 Se 0.16666666666667 0.33333333333333 0.41824286218606 78.960 > 49 70 Se 0.41666666666667 0.33333333333333 0.41824286218606 78.960 > 49 71 Se 0.66666666666667 0.33333333333333 0.41824286218606 78.960 > 49 72 Se 0.91666666666667 0.33333333333333 0.41824286218606 78.960 > 49 73 Se 0.16666666666667 0.58333333333333 0.41824286218606 78.960 > 49 74 Se 0.41666666666667 0.58333333333333 0.41824286218606 78.960 > 49 75 Se 0.66666666666667 0.58333333333333 0.41824286218606 78.960 > 49 76 Se 0.91666666666667 0.58333333333333 0.41824286218606 78.960 > 49 77 Se 0.16666666666667 0.83333333333333 0.41824286218606 78.960 > 49 78 Se 0.41666666666667 0.83333333333333 0.41824286218606 78.960 > 49 79 Se 0.66666666666667 0.83333333333333 0.41824286218606 78.960 > 49 80 Se 0.91666666666667 0.83333333333333 0.41824286218606 78.960 > 49 81 Se 0.16666666666667 0.08333333333333 0.75157619551939 78.960 > 49 82 Se 0.41666666666667 0.08333333333333 0.75157619551939 78.960 > 49 83 Se 0.66666666666667 0.08333333333333 0.75157619551939 78.960 > 49 84 Se 0.91666666666667 0.08333333333333 0.75157619551939 78.960 > 49 85 Se 0.16666666666667 0.33333333333333 0.75157619551939 78.960 > 49 86 Se 0.41666666666667 0.33333333333333 0.75157619551939 78.960 > 49 87 Se 0.66666666666667 0.33333333333333 0.75157619551939 78.960 > 49 88 Se 0.91666666666667 0.33333333333333 0.75157619551939 78.960 > 49 89 Se 0.16666666666667 0.58333333333333 0.75157619551939 78.960 > 49 90 Se 0.41666666666667 0.58333333333333 0.75157619551939 78.960 > 49 91 Se 0.66666666666667 0.58333333333333 0.75157619551939 78.960 > 49 92 Se 0.91666666666667 0.58333333333333 0.75157619551939 78.960 > 49 93 Se 0.16666666666667 0.83333333333333 0.75157619551939 78.960 > 49 94 Se 0.41666666666667 0.83333333333333 0.75157619551939 78.960 > 49 95 Se 0.66666666666667 0.83333333333333 0.75157619551939 78.960 > 49 96 Se 0.91666666666667 0.83333333333333 0.75157619551939 78.960 > 49 97 Se 0.08333333333333 0.16666666666667 0.24842380448061 78.960 > 97 98 Se 0.33333333333333 0.16666666666667 0.24842380448061 78.960 > 97 99 Se 0.58333333333333 0.16666666666667 0.24842380448061 78.960 > 97 100 Se 0.83333333333333 0.16666666666667 0.24842380448061 78.960 > 97 101 Se 0.08333333333333 0.41666666666667 0.24842380448061 78.960 > 97 102 Se 0.33333333333333 0.41666666666667 0.24842380448061 78.960 > 97 103 Se 0.58333333333333 0.41666666666667 0.24842380448061 78.960 > 97 104 Se 0.83333333333333 0.41666666666667 0.24842380448061 78.960 > 97 105 Se 0.08333333333333 0.66666666666667 0.24842380448061 78.960 > 97 106 Se 0.33333333333333 0.66666666666667 0.24842380448061 78.960 > 97 107 Se 0.58333333333333 0.66666666666667 0.24842380448061 78.960 > 97 108 Se 0.83333333333333 0.66666666666667 0.24842380448061 78.960 > 97 109 Se 0.08333333333333 0.91666666666667 0.24842380448061 78.960 > 97 110 Se 0.33333333333333 0.91666666666667 0.24842380448061 78.960 > 97 111 Se 0.58333333333333 0.91666666666667 0.24842380448061 78.960 > 97 112 Se 0.83333333333333 0.91666666666667 0.24842380448061 78.960 > 97 113 Se 0.08333333333333 0.16666666666667 0.58175713781394 78.960 > 97 114 Se 0.33333333333333 0.16666666666667 0.58175713781394 78.960 > 97 115 Se 0.58333333333333 0.16666666666667 0.58175713781394 78.960 > 97 116 Se 0.83333333333333 0.16666666666667 0.58175713781394 78.960 > 97 117 Se 0.08333333333333 0.41666666666667 0.58175713781394 78.960 > 97 118 Se 0.33333333333333 0.41666666666667 0.58175713781394 78.960 > 97 119 Se 0.58333333333333 0.41666666666667 0.58175713781394 78.960 > 97 120 Se 0.83333333333333 0.41666666666667 0.58175713781394 78.960 > 97 121 Se 0.08333333333333 0.66666666666667 0.58175713781394 78.960 > 97 122 Se 0.33333333333333 0.66666666666667 0.58175713781394 78.960 > 97 123 Se 0.58333333333333 0.66666666666667 0.58175713781394 78.960 > 97 124 Se 0.83333333333333 0.66666666666667 0.58175713781394 78.960 > 97 125 Se 0.08333333333333 0.91666666666667 0.58175713781394 78.960 > 97 126 Se 0.33333333333333 0.91666666666667 0.58175713781394 78.960 > 97 127 Se 0.58333333333333 0.91666666666667 0.58175713781394 78.960 > 97 128 Se 0.83333333333333 0.91666666666667 0.58175713781394 78.960 > 97 129 Se 0.08333333333333 0.16666666666667 0.91509047114727 78.960 > 97 130 Se 0.33333333333333 0.16666666666667 0.91509047114727 78.960 > 97 131 Se 0.58333333333333 0.16666666666667 0.91509047114727 78.960 > 97 132 Se 0.83333333333333 0.16666666666667 0.91509047114727 78.960 > 97 133 Se 0.08333333333333 0.41666666666667 0.91509047114727 78.960 > 97 134 Se 0.33333333333333 0.41666666666667 0.91509047114727 78.960 > 97 135 Se 0.58333333333333 0.41666666666667 0.91509047114727 78.960 > 97 136 Se 0.83333333333333 0.41666666666667 0.91509047114727 78.960 > 97 137 Se 0.08333333333333 0.66666666666667 0.91509047114727 78.960 > 97 138 Se 0.33333333333333 0.66666666666667 0.91509047114727 78.960 > 97 139 Se 0.58333333333333 0.66666666666667 0.91509047114727 78.960 > 97 140 Se 0.83333333333333 0.66666666666667 0.91509047114727 78.960 > 97 141 Se 0.08333333333333 0.91666666666667 0.91509047114727 78.960 > 97 142 Se 0.33333333333333 0.91666666666667 0.91509047114727 78.960 > 97 143 Se 0.58333333333333 0.91666666666667 0.91509047114727 78.960 > 97 144 Se 0.83333333333333 0.91666666666667 0.91509047114727 78.960 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.3463759 0.0000000 0.0000000 0.0000000 22.3463759 0.0000000 0.0000000 0.0000000 7.9552986 -------------------------- Born effective charges -------------------------- 1 Hf 9.6007946 0.0000000 0.0000000 0.0000000 9.6007946 0.0000000 0.0000000 0.0000000 2.1797174 2 Se -4.8003973 -0.0000000 0.0000000 0.0000000 -4.8003973 0.0000000 0.0000000 0.0000000 -1.0898587 3 Se -4.8003973 -0.0000000 0.0000000 0.0000000 -4.8003973 0.0000000 0.0000000 0.0000000 -1.0898587 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) 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 2026-01-09 04:50:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:50:29]------------------------- 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): [4 4 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.709174434087244 0.000000000000000 0.000000000000000 b -1.854587217043622 3.212239286987322 0.000000000000000 c 0.000000000000000 0.000000000000000 6.163759180000000 Atomic positions (fractional): 1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 2 Se 0.66666666666667 0.33333333333333 0.25472858655818 78.960 3 Se 0.33333333333333 0.66666666666667 0.74527141344182 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.836697736348976 0.000000000000000 0.000000000000000 b -7.418348868174488 12.848957147949289 0.000000000000000 c 0.000000000000000 0.000000000000000 18.491277539999999 Atomic positions (fractional): 1 Hf 0.00000000000000 0.00000000000000 0.00000000000000 178.490 > 1 2 Hf 0.25000000000000 0.00000000000000 0.00000000000000 178.490 > 1 3 Hf 0.50000000000000 0.00000000000000 0.00000000000000 178.490 > 1 4 Hf 0.75000000000000 0.00000000000000 0.00000000000000 178.490 > 1 5 Hf 0.00000000000000 0.25000000000000 0.00000000000000 178.490 > 1 6 Hf 0.25000000000000 0.25000000000000 0.00000000000000 178.490 > 1 7 Hf 0.50000000000000 0.25000000000000 0.00000000000000 178.490 > 1 8 Hf 0.75000000000000 0.25000000000000 0.00000000000000 178.490 > 1 9 Hf 0.00000000000000 0.50000000000000 0.00000000000000 178.490 > 1 10 Hf 0.25000000000000 0.50000000000000 0.00000000000000 178.490 > 1 11 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 1 12 Hf 0.75000000000000 0.50000000000000 0.00000000000000 178.490 > 1 13 Hf 0.00000000000000 0.75000000000000 0.00000000000000 178.490 > 1 14 Hf 0.25000000000000 0.75000000000000 0.00000000000000 178.490 > 1 15 Hf 0.50000000000000 0.75000000000000 0.00000000000000 178.490 > 1 16 Hf 0.75000000000000 0.75000000000000 0.00000000000000 178.490 > 1 17 Hf 0.00000000000000 0.00000000000000 0.33333333333333 178.490 > 1 18 Hf 0.25000000000000 0.00000000000000 0.33333333333333 178.490 > 1 19 Hf 0.50000000000000 0.00000000000000 0.33333333333333 178.490 > 1 20 Hf 0.75000000000000 0.00000000000000 0.33333333333333 178.490 > 1 21 Hf 0.00000000000000 0.25000000000000 0.33333333333333 178.490 > 1 22 Hf 0.25000000000000 0.25000000000000 0.33333333333333 178.490 > 1 23 Hf 0.50000000000000 0.25000000000000 0.33333333333333 178.490 > 1 24 Hf 0.75000000000000 0.25000000000000 0.33333333333333 178.490 > 1 25 Hf 0.00000000000000 0.50000000000000 0.33333333333333 178.490 > 1 26 Hf 0.25000000000000 0.50000000000000 0.33333333333333 178.490 > 1 27 Hf 0.50000000000000 0.50000000000000 0.33333333333333 178.490 > 1 28 Hf 0.75000000000000 0.50000000000000 0.33333333333333 178.490 > 1 29 Hf 0.00000000000000 0.75000000000000 0.33333333333333 178.490 > 1 30 Hf 0.25000000000000 0.75000000000000 0.33333333333333 178.490 > 1 31 Hf 0.50000000000000 0.75000000000000 0.33333333333333 178.490 > 1 32 Hf 0.75000000000000 0.75000000000000 0.33333333333333 178.490 > 1 33 Hf 0.00000000000000 0.00000000000000 0.66666666666667 178.490 > 1 34 Hf 0.25000000000000 0.00000000000000 0.66666666666667 178.490 > 1 35 Hf 0.50000000000000 0.00000000000000 0.66666666666667 178.490 > 1 36 Hf 0.75000000000000 0.00000000000000 0.66666666666667 178.490 > 1 37 Hf 0.00000000000000 0.25000000000000 0.66666666666667 178.490 > 1 38 Hf 0.25000000000000 0.25000000000000 0.66666666666667 178.490 > 1 39 Hf 0.50000000000000 0.25000000000000 0.66666666666667 178.490 > 1 40 Hf 0.75000000000000 0.25000000000000 0.66666666666667 178.490 > 1 41 Hf 0.00000000000000 0.50000000000000 0.66666666666667 178.490 > 1 42 Hf 0.25000000000000 0.50000000000000 0.66666666666667 178.490 > 1 43 Hf 0.50000000000000 0.50000000000000 0.66666666666667 178.490 > 1 44 Hf 0.75000000000000 0.50000000000000 0.66666666666667 178.490 > 1 45 Hf 0.00000000000000 0.75000000000000 0.66666666666667 178.490 > 1 46 Hf 0.25000000000000 0.75000000000000 0.66666666666667 178.490 > 1 47 Hf 0.50000000000000 0.75000000000000 0.66666666666667 178.490 > 1 48 Hf 0.75000000000000 0.75000000000000 0.66666666666667 178.490 > 1 49 Se 0.16666666666667 0.08333333333333 0.08490952885273 78.960 > 49 50 Se 0.41666666666667 0.08333333333333 0.08490952885273 78.960 > 49 51 Se 0.66666666666667 0.08333333333333 0.08490952885273 78.960 > 49 52 Se 0.91666666666667 0.08333333333333 0.08490952885273 78.960 > 49 53 Se 0.16666666666667 0.33333333333333 0.08490952885273 78.960 > 49 54 Se 0.41666666666667 0.33333333333333 0.08490952885273 78.960 > 49 55 Se 0.66666666666667 0.33333333333333 0.08490952885273 78.960 > 49 56 Se 0.91666666666667 0.33333333333333 0.08490952885273 78.960 > 49 57 Se 0.16666666666667 0.58333333333333 0.08490952885273 78.960 > 49 58 Se 0.41666666666667 0.58333333333333 0.08490952885273 78.960 > 49 59 Se 0.66666666666667 0.58333333333333 0.08490952885273 78.960 > 49 60 Se 0.91666666666667 0.58333333333333 0.08490952885273 78.960 > 49 61 Se 0.16666666666667 0.83333333333333 0.08490952885273 78.960 > 49 62 Se 0.41666666666667 0.83333333333333 0.08490952885273 78.960 > 49 63 Se 0.66666666666667 0.83333333333333 0.08490952885273 78.960 > 49 64 Se 0.91666666666667 0.83333333333333 0.08490952885273 78.960 > 49 65 Se 0.16666666666667 0.08333333333333 0.41824286218606 78.960 > 49 66 Se 0.41666666666667 0.08333333333333 0.41824286218606 78.960 > 49 67 Se 0.66666666666667 0.08333333333333 0.41824286218606 78.960 > 49 68 Se 0.91666666666667 0.08333333333333 0.41824286218606 78.960 > 49 69 Se 0.16666666666667 0.33333333333333 0.41824286218606 78.960 > 49 70 Se 0.41666666666667 0.33333333333333 0.41824286218606 78.960 > 49 71 Se 0.66666666666667 0.33333333333333 0.41824286218606 78.960 > 49 72 Se 0.91666666666667 0.33333333333333 0.41824286218606 78.960 > 49 73 Se 0.16666666666667 0.58333333333333 0.41824286218606 78.960 > 49 74 Se 0.41666666666667 0.58333333333333 0.41824286218606 78.960 > 49 75 Se 0.66666666666667 0.58333333333333 0.41824286218606 78.960 > 49 76 Se 0.91666666666667 0.58333333333333 0.41824286218606 78.960 > 49 77 Se 0.16666666666667 0.83333333333333 0.41824286218606 78.960 > 49 78 Se 0.41666666666667 0.83333333333333 0.41824286218606 78.960 > 49 79 Se 0.66666666666667 0.83333333333333 0.41824286218606 78.960 > 49 80 Se 0.91666666666667 0.83333333333333 0.41824286218606 78.960 > 49 81 Se 0.16666666666667 0.08333333333333 0.75157619551939 78.960 > 49 82 Se 0.41666666666667 0.08333333333333 0.75157619551939 78.960 > 49 83 Se 0.66666666666667 0.08333333333333 0.75157619551939 78.960 > 49 84 Se 0.91666666666667 0.08333333333333 0.75157619551939 78.960 > 49 85 Se 0.16666666666667 0.33333333333333 0.75157619551939 78.960 > 49 86 Se 0.41666666666667 0.33333333333333 0.75157619551939 78.960 > 49 87 Se 0.66666666666667 0.33333333333333 0.75157619551939 78.960 > 49 88 Se 0.91666666666667 0.33333333333333 0.75157619551939 78.960 > 49 89 Se 0.16666666666667 0.58333333333333 0.75157619551939 78.960 > 49 90 Se 0.41666666666667 0.58333333333333 0.75157619551939 78.960 > 49 91 Se 0.66666666666667 0.58333333333333 0.75157619551939 78.960 > 49 92 Se 0.91666666666667 0.58333333333333 0.75157619551939 78.960 > 49 93 Se 0.16666666666667 0.83333333333333 0.75157619551939 78.960 > 49 94 Se 0.41666666666667 0.83333333333333 0.75157619551939 78.960 > 49 95 Se 0.66666666666667 0.83333333333333 0.75157619551939 78.960 > 49 96 Se 0.91666666666667 0.83333333333333 0.75157619551939 78.960 > 49 97 Se 0.08333333333333 0.16666666666667 0.24842380448061 78.960 > 97 98 Se 0.33333333333333 0.16666666666667 0.24842380448061 78.960 > 97 99 Se 0.58333333333333 0.16666666666667 0.24842380448061 78.960 > 97 100 Se 0.83333333333333 0.16666666666667 0.24842380448061 78.960 > 97 101 Se 0.08333333333333 0.41666666666667 0.24842380448061 78.960 > 97 102 Se 0.33333333333333 0.41666666666667 0.24842380448061 78.960 > 97 103 Se 0.58333333333333 0.41666666666667 0.24842380448061 78.960 > 97 104 Se 0.83333333333333 0.41666666666667 0.24842380448061 78.960 > 97 105 Se 0.08333333333333 0.66666666666667 0.24842380448061 78.960 > 97 106 Se 0.33333333333333 0.66666666666667 0.24842380448061 78.960 > 97 107 Se 0.58333333333333 0.66666666666667 0.24842380448061 78.960 > 97 108 Se 0.83333333333333 0.66666666666667 0.24842380448061 78.960 > 97 109 Se 0.08333333333333 0.91666666666667 0.24842380448061 78.960 > 97 110 Se 0.33333333333333 0.91666666666667 0.24842380448061 78.960 > 97 111 Se 0.58333333333333 0.91666666666667 0.24842380448061 78.960 > 97 112 Se 0.83333333333333 0.91666666666667 0.24842380448061 78.960 > 97 113 Se 0.08333333333333 0.16666666666667 0.58175713781394 78.960 > 97 114 Se 0.33333333333333 0.16666666666667 0.58175713781394 78.960 > 97 115 Se 0.58333333333333 0.16666666666667 0.58175713781394 78.960 > 97 116 Se 0.83333333333333 0.16666666666667 0.58175713781394 78.960 > 97 117 Se 0.08333333333333 0.41666666666667 0.58175713781394 78.960 > 97 118 Se 0.33333333333333 0.41666666666667 0.58175713781394 78.960 > 97 119 Se 0.58333333333333 0.41666666666667 0.58175713781394 78.960 > 97 120 Se 0.83333333333333 0.41666666666667 0.58175713781394 78.960 > 97 121 Se 0.08333333333333 0.66666666666667 0.58175713781394 78.960 > 97 122 Se 0.33333333333333 0.66666666666667 0.58175713781394 78.960 > 97 123 Se 0.58333333333333 0.66666666666667 0.58175713781394 78.960 > 97 124 Se 0.83333333333333 0.66666666666667 0.58175713781394 78.960 > 97 125 Se 0.08333333333333 0.91666666666667 0.58175713781394 78.960 > 97 126 Se 0.33333333333333 0.91666666666667 0.58175713781394 78.960 > 97 127 Se 0.58333333333333 0.91666666666667 0.58175713781394 78.960 > 97 128 Se 0.83333333333333 0.91666666666667 0.58175713781394 78.960 > 97 129 Se 0.08333333333333 0.16666666666667 0.91509047114727 78.960 > 97 130 Se 0.33333333333333 0.16666666666667 0.91509047114727 78.960 > 97 131 Se 0.58333333333333 0.16666666666667 0.91509047114727 78.960 > 97 132 Se 0.83333333333333 0.16666666666667 0.91509047114727 78.960 > 97 133 Se 0.08333333333333 0.41666666666667 0.91509047114727 78.960 > 97 134 Se 0.33333333333333 0.41666666666667 0.91509047114727 78.960 > 97 135 Se 0.58333333333333 0.41666666666667 0.91509047114727 78.960 > 97 136 Se 0.83333333333333 0.41666666666667 0.91509047114727 78.960 > 97 137 Se 0.08333333333333 0.66666666666667 0.91509047114727 78.960 > 97 138 Se 0.33333333333333 0.66666666666667 0.91509047114727 78.960 > 97 139 Se 0.58333333333333 0.66666666666667 0.91509047114727 78.960 > 97 140 Se 0.83333333333333 0.66666666666667 0.91509047114727 78.960 > 97 141 Se 0.08333333333333 0.91666666666667 0.91509047114727 78.960 > 97 142 Se 0.33333333333333 0.91666666666667 0.91509047114727 78.960 > 97 143 Se 0.58333333333333 0.91666666666667 0.91509047114727 78.960 > 97 144 Se 0.83333333333333 0.91666666666667 0.91509047114727 78.960 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 22.3463759 0.0000000 0.0000000 0.0000000 22.3463759 0.0000000 0.0000000 0.0000000 7.9552986 -------------------------- Born effective charges -------------------------- 1 Hf 9.6007946 0.0000000 0.0000000 0.0000000 9.6007946 0.0000000 0.0000000 0.0000000 2.1797174 2 Se -4.8003973 -0.0000000 0.0000000 0.0000000 -4.8003973 0.0000000 0.0000000 0.0000000 -1.0898587 3 Se -4.8003973 -0.0000000 0.0000000 0.0000000 -4.8003973 0.0000000 0.0000000 0.0000000 -1.0898587 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 8 ] 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: 0.99, Number of G-points: 313, Lambda: 0.43 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/213) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 213 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 2.822 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 5.896 ( 0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/213) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 13.812 7.974 0.398) 15.953 0.561 ( 23.402 13.511 -2.170) 27.110 0.891 ( 37.683 21.756 1.188) 43.529 2.873 ( 4.503 2.600 -0.132) 5.201 4.459 ( -0.863 -0.498 0.221) 1.021 4.503 ( 2.871 1.658 -0.081) 3.316 5.862 ( -2.925 -1.689 0.070) 3.378 6.137 ( 0.266 0.154 2.999) 3.015 6.439 ( -4.332 -2.501 -3.001) 5.833 ======================= Grid point 2 (3/213) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 12.463 7.196 1.436) 14.463 1.024 ( 17.475 10.089 -1.669) 20.247 1.658 ( 30.135 17.398 0.477) 34.800 3.017 ( 7.915 4.570 -0.364) 9.147 4.431 ( -1.542 -0.890 0.446) 1.836 4.588 ( 4.485 2.589 0.704) 5.226 5.775 ( -4.575 -2.641 0.117) 5.284 6.129 ( -1.949 -1.125 7.178) 7.522 6.317 ( -5.272 -3.044 -8.050) 10.092 ======================= Grid point 3 (4/213) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 11.239 6.489 2.125) 13.150 1.345 ( 11.306 6.528 -1.160) 13.107 2.234 ( 21.197 12.238 -0.276) 24.477 3.199 ( 7.471 4.313 -0.670) 8.653 4.397 ( -1.232 -0.711 0.727) 1.597 4.692 ( 4.582 2.645 1.142) 5.413 5.670 ( -4.410 -2.546 -0.080) 5.092 5.995 ( -9.290 -5.364 5.214) 11.927 6.272 ( 1.013 0.585 -6.810) 6.910 ======================= Grid point 4 (5/213) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 10.381 5.993 1.440) 12.073 1.551 ( 7.553 4.361 -0.958) 8.774 2.628 ( 14.427 8.330 -1.048) 16.692 3.314 ( 2.186 1.262 -0.696) 2.618 4.388 ( 0.508 0.293 0.908) 1.081 4.789 ( 4.030 2.327 0.375) 4.668 5.577 ( -4.511 -2.604 0.275) 5.216 5.777 ( -8.677 -5.009 1.581) 10.143 6.321 ( 2.728 1.575 -3.434) 4.660 ======================= Grid point 5 (6/213) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 9.061 5.231 -0.181) 10.464 1.702 ( 6.117 3.532 -0.993) 7.133 2.911 ( 11.331 6.542 -1.740) 13.200 3.298 ( -3.065 -1.770 -0.229) 3.547 4.412 ( 1.169 0.675 0.750) 1.545 4.877 ( 3.846 2.221 -0.529) 4.472 5.428 ( -8.251 -4.764 0.913) 9.571 5.666 ( -1.327 -0.766 -0.063) 1.534 6.376 ( 1.791 1.034 -1.660) 2.652 ======================= Grid point 6 (7/213) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 6.419 3.706 -1.272) 7.520 1.827 ( 4.762 2.749 -0.820) 5.559 3.146 ( 9.510 5.491 -1.955) 11.154 3.213 ( -3.648 -2.106 0.137) 4.214 4.422 ( -0.442 -0.255 0.488) 0.706 4.961 ( 3.532 2.039 -0.674) 4.134 5.257 ( -6.392 -3.691 0.501) 7.398 5.679 ( 2.008 1.160 0.136) 2.323 6.387 ( -0.925 -0.534 -0.842) 1.360 ======================= Grid point 7 (8/213) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 3.036 1.753 -1.089) 3.671 1.906 ( 2.190 1.264 -0.327) 2.550 3.158 ( -1.171 -0.676 0.056) 1.353 3.323 ( 5.768 3.330 -1.341) 6.794 4.396 ( -1.474 -0.851 0.274) 1.724 5.028 ( 2.219 1.281 -0.322) 2.582 5.152 ( -2.957 -1.707 0.139) 3.417 5.742 ( 3.165 1.827 0.366) 3.673 6.340 ( -2.790 -1.611 -0.510) 3.262 ======================= Grid point 8 (9/213) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 298 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 0.000 0.000 -0.000) 0.001 1.929 ( 0.000 0.000 -0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 -0.000) 0.000 4.376 ( 0.000 0.000 -0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.119 ( -0.000 -0.000 -0.000) 0.000 5.787 ( 0.000 0.000 -0.000) 0.000 6.299 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 18 (10/213) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 7.285 12.617 0.000) 14.569 0.937 ( 11.906 20.622 0.000) 23.812 1.456 ( 18.180 31.489 0.000) 36.360 2.985 ( 5.015 8.686 0.000) 10.029 4.443 ( -0.666 -1.153 0.000) 1.332 4.559 ( 2.296 3.977 0.000) 4.592 5.801 ( -2.507 -4.343 0.000) 5.015 6.143 ( 0.186 0.322 0.000) 0.371 6.340 ( -4.227 -7.322 0.000) 8.455 ======================= Grid point 19 (11/213) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 9.060 9.490 1.079) 13.164 1.289 ( 8.800 15.068 -0.685) 17.463 2.026 ( 19.241 18.973 -0.016) 27.022 3.191 ( 5.971 13.092 -0.320) 14.393 4.415 ( -1.396 -0.768 0.351) 1.632 4.650 ( 3.803 3.719 0.624) 5.355 5.704 ( -3.547 -4.352 -0.004) 5.615 6.102 ( -7.850 -2.274 7.414) 11.035 6.215 ( 1.814 -6.594 -8.192) 10.671 ======================= Grid point 20 (12/213) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 9.363 7.755 1.407) 12.239 1.531 ( 4.964 11.722 -0.681) 12.748 2.462 ( 15.444 11.144 -0.608) 19.055 3.399 ( 0.695 15.820 -0.641) 15.849 4.391 ( -0.644 0.031 0.724) 0.970 4.750 ( 3.803 3.299 0.641) 5.075 5.609 ( -3.067 -3.618 -0.020) 4.743 5.886 ( -10.406 -5.967 2.821) 12.323 6.241 ( 5.157 -3.297 -4.132) 7.386 ======================= Grid point 21 (13/213) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 8.992 6.514 0.434) 11.112 1.705 ( 2.998 11.111 -0.759) 11.534 2.782 ( 12.117 8.099 -1.300) 14.632 3.492 ( -8.361 16.394 -0.528) 18.411 4.402 ( 1.071 1.081 0.825) 1.731 4.840 ( 3.362 2.797 -0.152) 4.376 5.509 ( -5.876 -4.055 0.724) 7.176 5.694 ( -4.873 -3.538 0.521) 6.044 6.304 ( 5.463 -2.942 -2.205) 6.585 ======================= Grid point 22 (14/213) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 7.437 4.828 -0.805) 8.903 1.859 ( 1.763 12.463 -0.872) 12.617 3.044 ( 10.013 7.629 -1.744) 12.708 3.458 ( -14.000 17.042 -0.033) 22.055 4.430 ( 0.304 1.245 0.550) 1.394 4.921 ( 3.436 2.088 -0.636) 4.070 5.341 ( -7.814 -3.751 0.762) 8.701 5.657 ( 1.218 -0.085 0.039) 1.222 6.352 ( 3.268 -3.134 -1.124) 4.665 ======================= Grid point 23 (15/213) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 4.647 2.655 -1.164) 5.477 1.998 ( -1.224 14.423 -0.681) 14.491 3.259 ( 6.836 6.410 -1.514) 9.493 3.387 ( -14.015 18.229 0.130) 22.994 4.427 ( -1.768 0.991 0.278) 2.045 4.992 ( 3.104 0.972 -0.526) 3.294 5.204 ( -5.130 -1.358 0.414) 5.323 5.707 ( 3.232 1.908 0.293) 3.765 6.344 ( -0.251 -3.555 -0.654) 3.624 ======================= Grid point 24 (16/213) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 1.586 0.621 -0.523) 1.782 2.083 ( -6.212 15.369 -0.224) 16.579 3.347 ( -11.700 19.022 0.122) 22.333 3.386 ( 1.861 3.057 -0.693) 3.646 4.404 ( -2.053 1.735 0.088) 2.689 5.037 ( 1.678 -0.456 -0.194) 1.750 5.141 ( -2.218 0.800 0.139) 2.361 5.780 ( 2.019 2.040 0.244) 2.881 6.294 ( -0.857 -2.873 -0.298) 3.013 ======================= Grid point 35 (17/213) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 5.996 10.385 0.000) 11.991 1.560 ( 7.108 12.312 0.000) 14.216 2.374 ( 9.672 16.752 0.000) 19.343 3.489 ( 9.331 16.161 0.000) 18.661 4.400 ( -0.424 -0.734 0.000) 0.848 4.732 ( 2.631 4.558 0.000) 5.263 5.616 ( -2.544 -4.407 0.000) 5.089 5.974 ( -6.027 -10.440 0.000) 12.055 6.146 ( -0.137 -0.237 0.000) 0.273 ======================= Grid point 36 (18/213) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 7.127 8.610 0.300) 11.181 1.774 ( 4.226 12.810 -0.237) 13.491 2.680 ( 10.475 11.635 -0.516) 15.664 3.765 ( 1.019 20.054 -0.444) 20.085 4.395 ( 0.481 0.375 0.496) 0.786 4.819 ( 2.760 3.680 0.066) 4.600 5.541 ( -2.312 -2.906 0.152) 3.717 5.761 ( -7.862 -6.769 0.974) 10.420 6.169 ( 4.620 -3.568 -1.577) 6.047 ======================= Grid point 37 (19/213) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 6.841 6.636 -0.294) 9.535 1.966 ( 2.721 15.233 -0.447) 15.481 2.960 ( 10.056 10.255 -1.085) 14.403 3.889 ( -10.354 22.361 -0.410) 24.645 4.428 ( 1.779 1.638 0.578) 2.486 4.892 ( 2.417 2.306 -0.336) 3.357 5.444 ( -7.244 -1.731 0.775) 7.488 5.639 ( -0.481 -2.031 0.271) 2.104 6.223 ( 6.347 -4.971 -1.250) 8.158 ======================= Grid point 38 (20/213) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 5.118 4.041 -0.810) 6.571 2.163 ( 1.247 17.937 -0.590) 17.990 3.208 ( 7.832 8.788 -1.278) 11.840 3.886 ( -16.087 24.634 0.041) 29.422 4.464 ( -0.276 2.417 0.196) 2.440 4.949 ( 2.727 0.575 -0.507) 2.832 5.306 ( -7.552 0.943 0.764) 7.648 5.669 ( 3.289 1.412 0.222) 3.586 6.268 ( 4.323 -5.236 -0.809) 6.838 ======================= Grid point 39 (21/213) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 2.680 1.382 -0.667) 3.089 2.338 ( -2.743 19.092 -0.427) 19.292 3.375 ( 3.616 5.163 -0.853) 6.361 3.852 ( -17.283 27.042 0.177) 32.094 4.467 ( -2.253 3.171 -0.028) 3.890 4.993 ( 2.557 -0.976 -0.404) 2.766 5.220 ( -5.242 3.414 0.539) 6.279 5.756 ( 3.772 3.058 0.280) 4.864 6.260 ( 0.913 -4.875 -0.495) 4.984 ======================= Grid point 40 (22/213) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 0.279 -0.485 0.000) 0.560 2.413 ( -9.691 16.785 -0.000) 19.382 3.430 ( -0.931 1.613 0.000) 1.862 3.838 ( -16.410 28.423 -0.000) 32.820 4.462 ( -2.298 3.980 0.000) 4.596 5.011 ( 1.239 -2.146 -0.000) 2.478 5.193 ( -2.847 4.932 -0.000) 5.695 5.814 ( -0.646 1.118 0.000) 1.291 6.234 ( 1.858 -3.217 -0.000) 3.715 ======================= Grid point 53 (23/213) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 4.839 8.381 0.000) 9.677 2.025 ( 7.509 13.006 0.000) 15.017 2.921 ( 7.512 13.011 0.000) 15.023 4.113 ( 8.228 14.251 0.000) 16.455 4.410 ( 0.869 1.505 0.000) 1.738 4.884 ( 1.519 2.631 0.000) 3.038 5.510 ( -0.218 -0.377 0.000) 0.435 5.637 ( -2.988 -5.176 0.000) 5.977 6.120 ( -0.686 -1.189 0.000) 1.373 ======================= Grid point 54 (24/213) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 4.284 5.457 -0.279) 6.944 2.280 ( 5.628 16.747 -0.178) 17.668 3.171 ( 7.627 10.911 -0.511) 13.322 4.285 ( -5.077 16.771 -0.218) 17.524 4.467 ( 3.106 2.460 0.195) 3.967 4.919 ( 1.185 0.386 -0.207) 1.263 5.474 ( -7.366 5.252 0.584) 9.066 5.619 ( 3.911 -0.004 0.177) 3.915 6.125 ( 4.484 -4.734 -0.608) 6.549 ======================= Grid point 55 (25/213) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 2.730 2.285 -0.436) 3.587 2.529 ( 2.534 19.161 -0.246) 19.329 3.364 ( 4.505 6.576 -0.610) 7.994 4.323 ( -9.640 18.393 0.101) 20.766 4.527 ( -0.152 3.946 -0.174) 3.953 4.940 ( 1.988 -1.319 -0.332) 2.409 5.402 ( -8.986 9.134 0.809) 12.838 5.715 ( 4.787 3.279 0.192) 5.806 6.158 ( 4.764 -5.790 -0.602) 7.523 ======================= Grid point 56 (26/213) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 1.124 0.039 -0.208) 1.144 2.705 ( -4.386 18.115 -0.114) 18.639 3.447 ( 0.892 1.981 -0.259) 2.188 4.332 ( -11.323 19.981 0.094) 22.967 4.545 ( -2.244 4.533 -0.142) 5.060 4.958 ( 2.101 -2.415 -0.189) 3.206 5.357 ( -7.847 10.973 0.402) 13.496 5.816 ( 2.541 2.706 0.118) 3.714 6.162 ( 2.369 -4.977 -0.274) 5.519 ======================= Grid point 70 (27/213) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 1.815 3.143 0.000) 3.629 2.605 ( 9.381 16.249 0.000) 18.763 3.356 ( 4.270 7.395 0.000) 8.539 4.516 ( 3.702 6.412 0.000) 7.404 4.524 ( 2.388 4.136 0.000) 4.776 4.914 ( -0.326 -0.564 0.000) 0.651 5.620 ( 3.228 5.591 0.000) 6.455 5.638 ( 2.476 4.289 0.000) 4.952 6.056 ( -1.096 -1.898 0.000) 2.191 ======================= Grid point 71 (28/213) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 0.911 0.642 -0.110) 1.120 2.890 ( 3.894 17.401 -0.038) 17.832 3.443 ( 1.132 1.153 -0.150) 1.623 4.574 ( -2.213 7.968 0.279) 8.274 4.608 ( 0.430 4.001 -0.334) 4.038 4.906 ( 0.945 -1.921 -0.119) 2.144 5.631 ( -8.089 12.658 0.514) 15.030 5.784 ( 5.279 3.256 -0.037) 6.202 6.053 ( 3.849 -4.649 -0.309) 6.043 ======================= Grid point 72 (29/213) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 0.243 -0.421 0.000) 0.486 3.022 ( -7.924 13.725 -0.000) 15.848 3.447 ( 1.172 -2.030 0.000) 2.344 4.595 ( -4.416 7.648 -0.000) 8.831 4.629 ( -2.105 3.647 0.000) 4.211 4.906 ( 1.519 -2.632 -0.000) 3.039 5.620 ( -8.228 14.251 -0.000) 16.455 5.849 ( -0.349 0.604 0.000) 0.697 6.066 ( 2.954 -5.116 -0.000) 5.907 ======================= Grid point 88 (30/213) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 0.011 0.020 0.000) 0.023 3.183 ( 6.802 11.781 0.000) 13.604 3.402 ( -2.848 -4.933 0.000) 5.697 4.667 ( 1.088 1.884 0.000) 2.176 4.667 ( 1.122 1.944 0.000) 2.244 4.875 ( -0.584 -1.012 0.000) 1.169 5.806 ( 1.278 2.214 0.000) 2.557 5.853 ( 3.346 5.795 0.000) 6.692 5.982 ( -1.684 -2.917 0.000) 3.368 ======================= Grid point 271 (31/213) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.269 ( 0.000 0.000 11.592) 11.592 0.269 ( 0.000 -0.000 11.592) 11.592 0.376 ( 0.000 0.000 17.718) 17.718 2.844 ( 0.000 0.000 1.928) 1.928 2.844 ( 0.000 -0.000 1.928) 1.928 4.459 ( 0.000 0.000 -0.823) 0.823 4.459 ( 0.000 -0.000 -0.823) 0.823 5.886 ( 0.000 -0.000 -0.940) 0.940 6.809 ( 0.000 0.000 -0.289) 0.289 ======================= Grid point 272 (32/213) ======================= q-point: ( 0.06 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 9.176 5.298 12.995) 16.767 0.585 ( 20.911 12.073 4.037) 24.481 0.941 ( 35.180 20.311 3.373) 40.762 2.893 ( 4.348 2.510 1.881) 5.362 4.453 ( -0.682 -0.394 -0.756) 1.091 4.467 ( 6.657 3.843 -4.354) 8.834 5.312 ( 47.532 27.442 -49.790) 74.104 5.866 ( -1.329 -0.767 -1.325) 2.027 6.637 ( -11.264 -6.503 5.919) 14.289 ======================= Grid point 273 (33/213) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 11.125 6.423 8.323) 15.307 1.023 ( 17.071 9.856 1.530) 19.771 1.668 ( 28.670 16.553 0.562) 33.110 3.030 ( 7.540 4.353 1.611) 8.854 4.430 ( -1.249 -0.721 -0.550) 1.543 4.617 ( 6.640 3.834 1.989) 7.921 5.712 ( -0.742 -0.428 -9.473) 9.512 5.930 ( 7.913 4.569 -14.145) 16.840 6.372 ( -12.148 -7.014 5.599) 15.104 ======================= Grid point 274 (34/213) ======================= q-point: ( 0.19 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 9.865 5.696 5.267) 12.550 1.339 ( 11.149 6.437 0.597) 12.887 2.215 ( 20.048 11.575 -1.253) 23.184 3.203 ( 7.001 4.042 0.997) 8.146 4.404 ( -0.826 -0.477 -0.094) 0.958 4.742 ( 4.209 2.430 3.260) 5.852 5.641 ( -3.543 -2.046 -2.710) 4.908 6.084 ( 0.762 0.440 -5.186) 5.260 6.096 ( -7.209 -4.162 -1.130) 8.400 ======================= Grid point 275 (35/213) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 8.065 4.656 2.050) 9.535 1.540 ( 7.260 4.192 -0.078) 8.384 2.585 ( 13.580 7.840 -2.627) 15.900 3.311 ( 2.068 1.194 0.357) 2.415 4.402 ( 0.702 0.405 0.414) 0.910 4.810 ( 2.300 1.328 1.030) 2.848 5.577 ( -2.470 -1.426 0.102) 2.853 5.818 ( -11.167 -6.447 2.471) 13.130 6.219 ( 5.442 3.142 -6.178) 8.812 ======================= Grid point 276 (36/213) ======================= q-point: ( 0.31 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 6.935 4.004 -1.084) 8.081 1.685 ( 5.905 3.409 -0.649) 6.849 2.856 ( 11.079 6.396 -3.200) 13.187 3.295 ( -2.945 -1.700 0.047) 3.401 4.427 ( 1.084 0.626 0.603) 1.390 4.865 ( 2.832 1.635 -1.103) 3.451 5.464 ( -8.379 -4.837 2.568) 10.010 5.665 ( -1.452 -0.838 0.231) 1.692 6.321 ( 3.296 1.903 -3.421) 5.118 ======================= Grid point 277 (37/213) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 5.705 3.294 -2.725) 7.129 1.809 ( 4.965 2.867 -0.848) 5.796 3.093 ( 9.892 5.711 -2.871) 11.778 3.210 ( -3.901 -2.252 -0.316) 4.515 4.435 ( -0.506 -0.292 0.614) 0.848 4.937 ( 3.324 1.919 -1.922) 4.293 5.276 ( -7.188 -4.150 1.403) 8.418 5.689 ( 2.653 1.532 0.845) 3.178 6.355 ( -0.354 -0.204 -2.079) 2.119 ======================= Grid point 278 (38/213) ======================= q-point: ( 0.44 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 3.631 2.097 -2.611) 4.939 1.895 ( 2.511 1.450 -0.684) 2.979 3.146 ( -1.592 -0.919 -1.002) 2.094 3.284 ( 6.651 3.840 -2.161) 7.978 4.408 ( -1.522 -0.879 0.693) 1.889 5.003 ( 2.308 1.332 -1.990) 3.326 5.158 ( -3.308 -1.910 0.438) 3.845 5.764 ( 3.523 2.034 1.478) 4.328 6.314 ( -2.675 -1.544 -1.819) 3.585 ======================= Grid point 279 (39/213) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 1.154 0.666 -1.539) 2.035 1.923 ( 0.183 0.105 -0.537) 0.577 3.131 ( -0.101 -0.058 -1.536) 1.540 3.374 ( 1.114 0.643 -1.386) 1.891 4.386 ( -0.163 -0.094 0.778) 0.800 5.034 ( 0.455 0.263 -1.442) 1.535 5.123 ( -0.061 -0.035 0.115) 0.135 5.807 ( -0.538 -0.311 1.545) 1.665 6.278 ( 0.427 0.247 -1.921) 1.983 ======================= Grid point 281 (40/213) ======================= q-point: (-0.44 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( -2.108 -1.217 -0.265) 2.449 1.907 ( -1.747 -1.009 -0.238) 2.031 3.139 ( 1.220 0.704 -1.647) 2.167 3.329 ( -5.042 -2.911 -0.745) 5.869 4.401 ( 1.244 0.718 0.718) 1.605 5.025 ( -1.276 -0.737 -0.173) 1.483 5.152 ( 2.855 1.648 0.126) 3.299 5.748 ( -3.733 -2.155 0.586) 4.350 6.329 ( 3.078 1.777 -1.653) 3.920 ======================= Grid point 282 (41/213) ======================= q-point: (-0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -6.171 -3.563 0.768) 7.167 1.838 ( -4.351 -2.512 0.254) 5.030 3.160 ( -9.568 -5.524 -0.635) 11.067 3.200 ( 4.111 2.373 -1.199) 4.896 4.421 ( 0.123 0.071 0.449) 0.471 4.977 ( -2.893 -1.670 1.081) 3.511 5.257 ( 6.402 3.696 0.497) 7.409 5.676 ( -2.257 -1.303 -0.343) 2.629 6.381 ( 1.194 0.689 -1.515) 2.048 ======================= Grid point 283 (42/213) ======================= q-point: (-0.31 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -9.275 -5.355 1.671) 10.839 1.720 ( -5.939 -3.429 0.645) 6.888 2.917 ( -11.854 -6.844 -1.019) 13.726 3.300 ( 3.921 2.264 -0.122) 4.529 4.402 ( -1.576 -0.910 -0.045) 1.821 4.900 ( -3.891 -2.247 1.656) 4.789 5.424 ( 7.771 4.487 0.434) 8.984 5.658 ( 1.074 0.620 -0.879) 1.520 6.381 ( -1.004 -0.579 -1.162) 1.641 ======================= Grid point 284 (43/213) ======================= q-point: (-0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -10.182 -5.879 2.997) 12.134 1.574 ( -7.257 -4.190 1.092) 8.450 2.622 ( -14.815 -8.553 -1.262) 17.153 3.334 ( -1.611 -0.930 1.044) 2.133 4.371 ( -0.707 -0.408 -0.592) 1.009 4.805 ( -4.520 -2.610 1.637) 5.470 5.558 ( 3.876 2.238 -1.579) 4.745 5.751 ( 6.808 3.931 -1.033) 7.929 6.352 ( -1.095 -0.632 -0.235) 1.286 ======================= Grid point 285 (44/213) ======================= q-point: (-0.19 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -9.857 -5.691 5.171) 12.502 1.378 ( -10.632 -6.138 1.837) 12.413 2.224 ( -21.221 -12.252 -0.891) 24.520 3.226 ( -7.408 -4.277 1.687) 8.719 4.380 ( 1.313 0.758 -0.839) 1.733 4.699 ( -4.871 -2.812 1.470) 5.813 5.634 ( 3.329 1.922 -3.898) 5.474 5.888 ( 3.790 2.188 -4.914) 6.580 6.359 ( 2.424 1.399 2.013) 3.447 ======================= Grid point 286 (45/213) ======================= q-point: (-0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -9.725 -5.615 8.341) 13.989 1.078 ( -16.348 -9.439 3.053) 19.122 1.652 ( -29.824 -17.219 0.063) 34.437 3.042 ( -8.004 -4.621 1.883) 9.432 4.416 ( 1.646 0.950 -0.866) 2.089 4.586 ( -5.139 -2.967 0.371) 5.946 5.687 ( -0.787 -0.454 -12.296) 12.329 5.887 ( -3.125 -1.804 -9.039) 9.732 6.471 ( 7.095 4.096 4.825) 9.508 ======================= Grid point 287 (46/213) ======================= q-point: (-0.06 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -8.266 -4.772 13.244) 16.325 0.650 ( -20.935 -12.087 5.422) 24.774 0.902 ( -35.947 -20.754 2.182) 41.565 2.896 ( -4.577 -2.643 1.926) 5.625 4.446 ( 0.974 0.563 -0.854) 1.413 4.468 ( -5.825 -3.363 -4.546) 8.118 5.291 ( -46.069 -26.598 -49.185) 72.450 5.867 ( 1.286 0.743 -1.293) 1.969 6.656 ( 9.122 5.266 5.476) 11.871 ======================= Grid point 289 (47/213) ======================= q-point: ( 0.06 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 6.863 9.599 9.432) 15.106 0.969 ( 9.125 21.039 2.815) 23.105 1.462 ( 18.466 29.792 0.715) 35.058 3.005 ( 4.633 8.825 1.859) 10.139 4.434 ( -0.163 -1.356 -0.772) 1.569 4.563 ( 4.111 5.289 0.253) 6.703 5.682 ( 4.860 5.337 -19.156) 20.471 5.876 ( 2.927 3.614 -8.439) 9.636 6.479 ( -8.586 -8.542 5.746) 13.405 ======================= Grid point 290 (48/213) ======================= q-point: ( 0.12 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 8.991 7.662 6.389) 13.430 1.296 ( 7.705 15.614 1.325) 17.462 2.014 ( 18.535 17.973 -0.823) 25.831 3.204 ( 5.291 13.196 1.494) 14.295 4.414 ( -0.774 -0.902 -0.479) 1.281 4.689 ( 5.066 3.535 2.940) 6.841 5.664 ( -2.528 -3.787 -4.411) 6.340 6.001 ( 6.236 1.559 -11.273) 12.977 6.227 ( -11.660 -7.219 4.575) 14.457 ======================= Grid point 291 (49/213) ======================= q-point: ( 0.19 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 8.217 5.982 3.557) 10.768 1.529 ( 4.326 12.048 0.498) 12.811 2.429 ( 14.595 10.576 -2.196) 18.158 3.401 ( 0.077 15.857 0.787) 15.876 4.400 ( -0.055 0.006 0.069) 0.088 4.785 ( 2.915 2.267 2.213) 4.305 5.589 ( -1.771 -3.066 -1.538) 3.860 5.946 ( -11.322 -7.912 2.966) 14.128 6.124 ( 6.290 0.320 -6.949) 9.379 ======================= Grid point 292 (50/213) ======================= q-point: ( 0.25 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 6.981 5.057 0.440) 8.631 1.695 ( 2.402 11.351 -0.138) 11.603 2.733 ( 11.547 8.008 -3.047) 14.379 3.489 ( -8.390 16.448 0.206) 18.465 4.416 ( 1.178 0.975 0.482) 1.604 4.843 ( 1.942 2.130 -0.097) 2.884 5.530 ( -3.624 -3.383 1.492) 5.177 5.709 ( -7.124 -4.451 1.189) 8.484 6.234 ( 6.875 -1.390 -4.335) 8.246 ======================= Grid point 293 (51/213) ======================= q-point: ( 0.31 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 5.956 4.388 -1.867) 7.629 1.843 ( 1.429 12.723 -0.589) 12.816 2.992 ( 9.983 8.051 -2.991) 13.169 3.456 ( -13.981 17.111 -0.050) 22.097 4.442 ( 0.248 0.971 0.498) 1.119 4.903 ( 2.743 2.045 -1.448) 3.715 5.369 ( -8.431 -4.233 1.992) 9.642 5.661 ( 1.606 0.305 0.516) 1.714 6.312 ( 4.128 -2.507 -2.541) 5.457 ======================= Grid point 294 (52/213) ======================= q-point: ( 0.38 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 4.374 3.106 -2.528) 5.931 1.984 ( -1.060 14.686 -0.668) 14.739 3.217 ( 7.401 7.122 -2.299) 10.525 3.382 ( -14.597 18.423 -0.453) 23.509 4.436 ( -1.670 0.643 0.459) 1.847 4.968 ( 2.921 1.097 -1.857) 3.631 5.218 ( -5.755 -1.572 0.843) 6.025 5.723 ( 3.774 2.118 1.124) 4.471 6.317 ( 0.003 -3.332 -1.796) 3.786 ======================= Grid point 295 (53/213) ======================= q-point: ( 0.44 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 2.267 1.359 -1.962) 3.292 2.076 ( -5.923 15.640 -0.487) 16.731 3.336 ( -12.509 19.395 -1.001) 23.101 3.361 ( 2.898 3.849 -1.503) 5.047 4.412 ( -1.930 1.401 0.522) 2.441 5.014 ( 1.857 -0.196 -1.689) 2.518 5.146 ( -2.491 0.701 0.204) 2.595 5.803 ( 2.062 1.840 1.537) 3.163 6.271 ( -0.711 -2.623 -1.803) 3.261 ======================= Grid point 296 (54/213) ======================= q-point: (-0.50 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( -0.319 -0.507 -0.863) 1.051 2.083 ( -9.959 13.533 -0.217) 16.804 3.330 ( -10.746 19.486 -1.402) 22.297 3.385 ( -2.924 0.910 -0.778) 3.160 4.410 ( -0.511 2.460 0.602) 2.584 5.026 ( 0.217 -1.025 -0.780) 1.307 5.140 ( 0.348 1.948 -0.018) 1.978 5.792 ( -3.381 -1.211 1.033) 3.737 6.280 ( 3.279 -0.314 -1.663) 3.690 ======================= Grid point 297 (55/213) ======================= q-point: (-0.44 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -3.931 -2.539 0.225) 4.685 2.008 ( -11.603 8.652 0.174) 14.475 3.268 ( -8.666 -2.284 -0.644) 8.985 3.373 ( -8.656 21.206 -1.160) 22.934 4.430 ( -0.222 1.912 0.531) 1.997 5.000 ( -1.649 -1.719 0.524) 2.439 5.202 ( 3.929 3.504 0.148) 5.267 5.707 ( -3.624 -2.094 0.062) 4.186 6.336 ( 3.334 -1.355 -1.473) 3.888 ======================= Grid point 298 (56/213) ======================= q-point: (-0.38 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -7.784 -4.125 1.107) 8.879 1.874 ( -11.497 4.682 0.500) 12.424 3.052 ( -11.829 -5.332 -0.891) 13.006 3.454 ( -7.213 21.355 -0.447) 22.544 4.425 ( -1.643 0.146 0.176) 1.658 4.941 ( -3.175 -1.828 1.429) 3.932 5.338 ( 7.153 4.584 0.470) 8.508 5.651 ( -0.721 -1.298 -0.673) 1.631 6.350 ( 1.493 -4.113 -1.319) 4.570 ======================= Grid point 299 (57/213) ======================= q-point: (-0.31 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -10.184 -4.356 2.142) 11.282 1.721 ( -10.860 2.734 0.784) 11.227 2.779 ( -13.408 -7.063 -1.366) 15.217 3.506 ( -9.427 16.101 0.714) 18.671 4.388 ( -1.802 -0.567 -0.393) 1.930 4.860 ( -4.361 -1.649 1.674) 4.954 5.496 ( 5.857 2.481 -0.592) 6.388 5.681 ( 4.896 2.105 -0.717) 5.378 6.318 ( 0.921 -5.869 -0.784) 5.992 ======================= Grid point 300 (58/213) ======================= q-point: (-0.25 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -10.795 -3.204 3.856) 11.902 1.552 ( -12.040 1.270 1.267) 12.173 2.451 ( -17.379 -8.278 -1.406) 19.301 3.423 ( -13.868 7.349 1.553) 15.771 4.375 ( 0.259 0.806 -0.766) 1.142 4.765 ( -5.151 -1.326 1.739) 5.596 5.582 ( 4.049 0.399 -2.672) 4.868 5.834 ( 6.826 4.724 -2.219) 8.593 6.287 ( 2.923 -5.858 0.537) 6.569 ======================= Grid point 301 (59/213) ======================= q-point: (-0.19 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -11.167 -1.391 6.330) 12.911 1.319 ( -16.487 -0.870 2.015) 16.632 2.014 ( -25.623 -7.263 -0.787) 26.644 3.215 ( -14.283 1.031 1.815) 14.434 4.402 ( 1.332 1.281 -0.804) 2.016 4.664 ( -5.735 -0.408 1.776) 6.017 5.658 ( 4.071 0.711 -5.213) 6.652 5.931 ( -0.809 2.572 -8.292) 8.719 6.333 ( 8.626 -3.862 3.619) 10.120 ======================= Grid point 306 (60/213) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 6.220 8.614 4.253) 11.444 1.572 ( 6.383 12.326 1.149) 13.928 2.351 ( 8.880 16.621 -1.871) 18.937 3.506 ( 8.568 16.411 1.503) 18.574 4.394 ( 0.337 -1.038 -0.546) 1.221 4.760 ( 3.203 3.881 2.327) 5.544 5.585 ( -2.014 -3.901 -2.875) 5.248 5.937 ( 1.567 -8.287 -3.284) 9.051 6.149 ( -8.329 -0.230 0.315) 8.338 ======================= Grid point 307 (61/213) ======================= q-point: ( 0.19 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 6.142 7.220 1.817) 9.652 1.777 ( 3.674 13.008 0.583) 13.529 2.643 ( 9.657 11.831 -2.738) 15.515 3.769 ( 0.171 20.289 0.792) 20.305 4.401 ( 1.285 0.065 -0.005) 1.287 4.838 ( 1.898 3.143 1.169) 3.854 5.531 ( -0.730 -2.592 -0.766) 2.799 5.788 ( -7.126 -8.121 1.683) 10.935 6.113 ( 3.060 -1.064 -3.708) 4.924 ======================= Grid point 308 (62/213) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 5.414 6.098 -0.430) 8.166 1.962 ( 2.144 15.595 0.156) 15.742 2.916 ( 9.648 10.857 -2.892) 14.810 3.887 ( -10.409 22.478 0.209) 24.772 4.438 ( 1.820 1.273 0.285) 2.239 4.890 ( 1.331 2.366 -0.339) 2.736 5.466 ( -6.077 -2.146 1.540) 6.626 5.647 ( -1.166 -2.033 0.698) 2.445 6.178 ( 6.724 -3.975 -2.947) 8.348 ======================= Grid point 309 (63/213) ======================= q-point: ( 0.31 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 4.249 4.355 -1.641) 6.302 2.155 ( 0.852 18.469 -0.108) 18.489 3.169 ( 7.936 9.759 -2.252) 12.778 3.886 ( -16.076 24.702 0.000) 29.472 4.468 ( -0.324 1.903 0.104) 1.933 4.934 ( 2.065 0.824 -1.153) 2.504 5.326 ( -7.910 0.588 1.184) 8.019 5.679 ( 3.608 1.608 0.798) 4.030 6.237 ( 4.777 -4.850 -1.978) 7.089 ======================= Grid point 310 (64/213) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 2.661 2.045 -1.774) 3.796 2.331 ( -2.792 19.667 -0.121) 19.865 3.352 ( 4.055 6.299 -1.264) 7.597 3.850 ( -17.618 27.101 -0.293) 32.325 4.468 ( -2.038 2.689 -0.029) 3.375 4.972 ( 2.363 -0.706 -1.461) 2.867 5.230 ( -5.736 3.269 0.445) 6.617 5.773 ( 4.107 2.942 1.140) 5.179 6.237 ( 1.072 -4.590 -1.555) 4.964 ======================= Grid point 311 (65/213) ======================= q-point: ( 0.44 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 0.896 0.091 -1.202) 1.502 2.413 ( -9.506 17.266 0.040) 19.710 3.424 ( -0.478 2.475 -0.467) 2.564 3.829 ( -16.813 28.575 -0.666) 33.160 4.463 ( -1.992 3.726 0.072) 4.226 4.996 ( 1.683 -1.591 -1.052) 2.544 5.192 ( -3.306 4.504 -0.092) 5.588 5.829 ( -0.917 0.635 1.131) 1.588 6.219 ( 2.153 -2.723 -1.453) 3.763 ======================= Grid point 313 (66/213) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -1.785 -1.401 -0.320) 2.292 2.345 ( -14.934 12.175 0.287) 19.270 3.382 ( -6.040 -0.340 -0.264) 6.055 3.842 ( -14.906 28.868 -0.776) 32.498 4.471 ( -1.567 3.440 0.283) 3.791 4.994 ( 0.193 -2.209 0.000) 2.217 5.211 ( -0.291 5.785 -0.331) 5.802 5.760 ( -4.936 -2.064 0.399) 5.365 6.253 ( 3.881 -2.892 -1.211) 4.989 ======================= Grid point 314 (67/213) ======================= q-point: (-0.44 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( -5.579 -2.549 0.483) 6.153 2.175 ( -16.042 7.805 0.484) 17.846 3.214 ( -11.643 -2.894 -0.707) 12.018 3.882 ( -12.968 26.977 -0.325) 29.934 4.464 ( -2.286 1.272 0.229) 2.626 4.963 ( -1.353 -1.880 1.009) 2.527 5.297 ( 3.277 6.666 -0.070) 7.429 5.664 ( -3.162 -2.337 -0.331) 3.945 6.264 ( 2.468 -6.188 -1.198) 6.769 ======================= Grid point 315 (68/213) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -8.868 -2.771 1.213) 9.369 1.977 ( -14.470 4.999 0.609) 15.321 2.954 ( -14.204 -4.524 -1.491) 14.981 3.901 ( -13.676 20.889 0.659) 24.976 4.419 ( -2.721 -0.937 -0.252) 2.888 4.912 ( -3.070 -1.032 1.521) 3.578 5.433 ( 4.886 5.026 -0.214) 7.013 5.630 ( 1.873 -0.531 -0.603) 2.038 6.224 ( 1.606 -8.160 -1.094) 8.388 ======================= Grid point 316 (69/213) ======================= q-point: (-0.31 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -10.312 -1.475 2.368) 10.683 1.785 ( -12.963 2.436 0.824) 13.216 2.662 ( -15.355 -4.236 -2.043) 16.059 3.785 ( -17.717 8.845 1.424) 19.853 4.383 ( -0.626 0.316 -0.633) 0.945 4.840 ( -4.534 -0.448 1.690) 4.859 5.520 ( 3.156 0.472 -1.735) 3.632 5.748 ( 8.552 4.335 -0.265) 9.592 6.174 ( 1.842 -7.554 -0.909) 7.828 ======================= Grid point 324 (70/213) ======================= q-point: ( 0.19 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 4.023 7.935 0.754) 8.928 2.031 ( 7.223 13.147 0.632) 15.014 2.895 ( 6.713 13.834 -2.365) 15.558 4.124 ( 7.222 14.636 0.983) 16.351 4.407 ( 1.774 0.966 -0.341) 2.049 4.898 ( 0.844 2.681 1.045) 2.999 5.502 ( 0.882 -0.394 -0.531) 1.103 5.644 ( -1.980 -5.983 0.699) 6.341 6.099 ( -2.386 -0.036 -1.973) 3.096 ======================= Grid point 325 (71/213) ======================= q-point: ( 0.25 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 3.355 5.534 -0.491) 6.490 2.284 ( 5.311 17.115 0.561) 17.929 3.144 ( 7.303 11.974 -1.975) 14.164 4.287 ( -5.334 16.963 0.311) 17.785 4.468 ( 3.115 1.937 -0.150) 3.671 4.921 ( 0.249 0.584 0.105) 0.644 5.486 ( -6.392 4.712 0.596) 7.964 5.627 ( 4.128 -0.167 0.684) 4.188 6.096 ( 4.103 -3.999 -2.099) 6.102 ======================= Grid point 326 (72/213) ======================= q-point: ( 0.31 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 2.234 2.672 -1.124) 3.660 2.532 ( 2.272 19.712 0.570) 19.851 3.346 ( 4.666 7.730 -0.984) 9.082 4.324 ( -9.729 18.401 0.013) 20.815 4.520 ( -0.176 3.434 -0.476) 3.472 4.930 ( 1.330 -1.096 -0.709) 1.863 5.417 ( -9.046 8.878 0.574) 12.688 5.726 ( 5.036 3.127 0.782) 5.979 6.135 ( 5.014 -5.388 -1.549) 7.521 ======================= Grid point 327 (73/213) ======================= q-point: ( 0.38 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 1.224 0.445 -1.177) 1.756 2.710 ( -4.516 18.630 0.601) 19.179 3.445 ( 1.175 2.907 0.023) 3.136 4.330 ( -11.548 19.874 -0.282) 22.987 4.538 ( -1.866 4.257 -0.582) 4.685 4.945 ( 2.092 -2.003 -0.936) 3.044 5.362 ( -8.463 10.623 0.115) 13.583 5.828 ( 2.657 2.349 0.838) 3.644 6.147 ( 2.605 -4.479 -1.120) 5.301 ======================= Grid point 328 (74/213) ======================= q-point: (-0.56 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -0.093 -0.762 -0.745) 1.070 2.714 ( -13.476 13.161 0.643) 18.847 3.454 ( -2.139 0.574 0.373) 2.246 4.326 ( -11.713 19.730 -0.479) 22.950 4.544 ( -2.396 4.155 -0.288) 4.805 4.954 ( 1.533 -2.638 -0.380) 3.075 5.348 ( -6.124 11.962 -0.443) 13.446 5.823 ( -3.865 -1.173 0.521) 4.072 6.157 ( 3.314 -4.089 -0.826) 5.327 ======================= Grid point 329 (75/213) ======================= q-point: (-0.50 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -2.819 -1.399 -0.143) 3.150 2.540 ( -17.864 7.427 0.699) 19.359 3.368 ( -8.236 -0.987 -0.188) 8.297 4.319 ( -10.742 17.668 -0.303) 20.680 4.529 ( -3.370 2.032 0.034) 3.936 4.947 ( 0.679 -2.304 0.453) 2.444 5.388 ( -3.383 12.446 -0.518) 12.908 5.715 ( -5.553 -2.581 0.015) 6.123 6.155 ( 2.564 -6.986 -0.865) 7.492 ======================= Grid point 330 (76/213) ======================= q-point: (-0.44 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -6.431 -1.472 0.297) 6.605 2.289 ( -17.378 3.332 0.677) 17.707 3.162 ( -13.738 -2.100 -1.307) 13.959 4.293 ( -11.312 13.136 0.473) 17.342 4.463 ( -4.091 -1.748 -0.182) 4.453 4.933 ( -0.525 -1.125 1.045) 1.623 5.465 ( -0.828 9.558 -0.162) 9.595 5.614 ( -2.146 -2.976 -0.292) 3.680 6.118 ( 1.831 -7.019 -1.234) 7.358 ======================= Grid point 341 (77/213) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 1.223 3.159 -0.453) 3.418 2.615 ( 9.347 16.496 0.919) 18.982 3.350 ( 4.091 8.379 -0.593) 9.343 4.513 ( 5.746 2.721 -0.543) 6.381 4.522 ( -0.107 7.422 0.089) 7.424 4.917 ( -0.979 -0.632 0.218) 1.186 5.620 ( 5.987 3.969 0.121) 7.184 5.642 ( 1.298 5.120 0.264) 5.289 6.042 ( -1.902 -1.056 -1.262) 2.515 ======================= Grid point 342 (78/213) ======================= q-point: ( 0.31 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 0.659 0.752 -0.927) 1.364 2.902 ( 3.813 17.730 1.147) 18.171 3.445 ( 1.256 1.976 0.371) 2.371 4.573 ( -2.146 7.604 -0.425) 7.912 4.594 ( 0.237 3.891 -0.865) 3.993 4.900 ( 0.536 -1.717 -0.412) 1.845 5.640 ( -8.162 12.356 0.296) 14.811 5.788 ( 5.660 2.854 0.435) 6.354 6.040 ( 3.859 -3.976 -0.913) 5.615 ======================= Grid point 343 (79/213) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 0.391 -0.345 -0.984) 1.114 3.034 ( -8.070 13.978 1.156) 16.182 3.457 ( 1.184 -1.613 0.979) 2.228 4.587 ( -4.627 7.192 -0.671) 8.578 4.619 ( -1.564 3.691 -0.899) 4.109 4.900 ( 1.611 -2.334 -0.442) 2.870 5.619 ( -8.816 13.989 -0.103) 16.536 5.854 ( -0.277 0.392 0.386) 0.616 6.062 ( 3.136 -4.631 -0.436) 5.610 ======================= Grid point 345 (80/213) ======================= q-point: (-0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -0.678 -0.620 -0.698) 1.154 2.902 ( -17.142 5.458 1.107) 18.024 3.451 ( -2.002 -0.591 0.604) 2.173 4.562 ( -5.551 5.458 -0.884) 7.835 4.607 ( -3.330 1.760 -0.314) 3.780 4.906 ( 1.515 -1.816 -0.070) 2.366 5.622 ( -7.177 13.757 -0.309) 15.520 5.788 ( -5.595 -2.802 0.239) 6.262 6.052 ( 1.978 -5.880 -0.486) 6.223 ======================= Grid point 359 (81/213) ======================= q-point: ( 0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -0.066 -0.027 -1.016) 1.019 3.199 ( 6.866 11.830 1.418) 13.752 3.416 ( -2.775 -4.636 1.237) 5.543 4.651 ( 1.500 1.940 -1.209) 2.734 4.659 ( 0.534 1.620 -0.817) 1.891 4.872 ( -0.634 -0.959 -0.243) 1.175 5.805 ( 1.827 1.893 -0.157) 2.636 5.856 ( 2.995 5.838 0.284) 6.567 5.981 ( -1.741 -2.550 -0.120) 3.090 ======================= Grid point 542 (82/213) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 0.000 0.000 5.791) 5.791 0.448 ( -0.000 -0.000 5.791) 5.791 0.702 ( 0.000 0.000 13.969) 13.969 2.887 ( 0.000 -0.000 1.958) 1.958 2.887 ( 0.000 -0.000 1.958) 1.958 4.445 ( -0.000 0.000 -0.285) 0.285 4.445 ( 0.000 -0.000 -0.285) 0.285 5.861 ( 0.000 -0.000 -1.447) 1.447 6.802 ( 0.000 -0.000 -0.369) 0.369 ======================= Grid point 543 (83/213) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 17.611 10.168 4.487) 20.825 0.752 ( 5.288 3.053 11.565) 13.078 1.010 ( 31.885 18.409 3.091) 36.947 2.937 ( 4.365 2.520 2.116) 5.467 4.193 ( 47.697 27.538 -22.799) 59.609 4.437 ( -0.758 -0.438 -0.537) 1.027 4.673 ( 26.198 15.125 -10.450) 32.005 5.839 ( -1.796 -1.037 -1.424) 2.515 6.696 ( -8.684 -5.014 1.152) 10.094 ======================= Grid point 544 (84/213) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 7.242 4.181 7.510) 11.240 1.073 ( 15.729 9.081 2.882) 18.390 1.689 ( 27.081 15.635 1.539) 31.308 3.072 ( 7.265 4.195 2.182) 8.668 4.415 ( -1.109 -0.640 -0.744) 1.481 4.662 ( 10.274 5.932 2.302) 12.085 5.330 ( 20.103 11.606 -22.178) 32.105 5.802 ( -0.409 -0.236 -2.269) 2.318 6.453 ( -12.185 -7.035 2.633) 14.314 ======================= Grid point 545 (85/213) ======================= q-point: ( 0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 6.278 3.625 2.777) 7.763 1.364 ( 10.248 5.916 1.709) 11.956 2.202 ( 18.590 10.733 0.225) 21.466 3.234 ( 6.353 3.668 1.836) 7.562 4.396 ( -0.382 -0.221 -0.615) 0.757 4.796 ( 2.213 1.277 1.437) 2.931 5.563 ( 3.148 1.818 -4.882) 6.087 5.890 ( 8.144 4.702 -7.799) 12.217 6.168 ( -13.005 -7.508 3.254) 15.365 ======================= Grid point 546 (86/213) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 4.889 2.823 -1.349) 5.804 1.548 ( 6.518 3.763 0.716) 7.560 2.543 ( 12.541 7.241 -1.222) 14.533 3.326 ( 1.427 0.824 1.043) 1.950 4.404 ( 1.108 0.640 -0.157) 1.289 4.807 ( -0.046 -0.027 -1.410) 1.411 5.592 ( 0.405 0.234 1.386) 1.463 5.872 ( -12.567 -7.255 2.446) 14.716 6.094 ( 8.506 4.911 -5.313) 11.167 ======================= Grid point 547 (87/213) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 5.354 3.091 -3.359) 7.036 1.678 ( 5.435 3.138 -0.004) 6.276 2.802 ( 11.063 6.387 -1.833) 12.905 3.299 ( -3.370 -1.946 0.255) 3.900 4.434 ( 1.173 0.677 0.168) 1.365 4.827 ( 2.007 1.159 -2.279) 3.251 5.525 ( -8.927 -5.154 3.145) 10.777 5.678 ( -1.587 -0.916 0.910) 2.046 6.251 ( 5.040 2.910 -3.140) 6.613 ======================= Grid point 548 (88/213) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 5.937 3.428 -2.794) 7.403 1.796 ( 4.852 2.801 -0.382) 5.616 3.046 ( 10.416 6.014 -1.534) 12.125 3.204 ( -4.403 -2.542 -0.295) 5.093 4.443 ( -0.509 -0.294 0.175) 0.613 4.891 ( 3.331 1.923 -2.119) 4.391 5.310 ( -8.480 -4.896 1.712) 9.941 5.707 ( 2.808 1.621 0.749) 3.327 6.310 ( 0.206 0.119 -2.228) 2.240 ======================= Grid point 549 (89/213) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 4.544 2.624 -1.431) 5.439 1.881 ( 2.497 1.442 -0.612) 2.948 3.128 ( -2.149 -1.241 -0.676) 2.572 3.248 ( 7.021 4.053 -1.233) 8.200 4.417 ( -1.416 -0.818 0.121) 1.640 4.963 ( 2.901 1.675 -1.435) 3.645 5.168 ( -4.049 -2.338 0.523) 4.705 5.785 ( 3.628 2.095 0.317) 4.202 6.273 ( -2.922 -1.687 -2.220) 4.039 ======================= Grid point 550 (90/213) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 2.064 1.192 -0.600) 2.458 1.909 ( 0.249 0.144 -0.750) 0.803 3.101 ( -0.516 -0.298 -1.068) 1.223 3.344 ( 1.272 0.735 -1.402) 2.031 4.398 ( 0.037 0.021 0.298) 0.301 5.014 ( 1.542 0.890 -0.271) 1.801 5.122 ( -0.201 -0.116 -0.060) 0.240 5.827 ( -0.955 -0.551 0.017) 1.103 6.229 ( 0.230 0.133 -2.691) 2.704 ======================= Grid point 552 (91/213) ======================= q-point: (-0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -1.382 -0.798 -0.324) 1.629 1.897 ( -1.445 -0.834 -0.638) 1.786 3.104 ( 1.205 0.696 -1.438) 2.001 3.300 ( -5.048 -2.914 -1.794) 6.099 4.418 ( 1.331 0.769 0.666) 1.676 5.030 ( -0.280 -0.162 0.550) 0.638 5.156 ( 3.346 1.932 0.284) 3.874 5.752 ( -4.475 -2.583 -0.287) 5.175 6.279 ( 3.069 1.772 -3.001) 4.644 ======================= Grid point 553 (92/213) ======================= q-point: (-0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( -5.489 -3.169 -0.265) 6.344 1.836 ( -4.047 -2.337 -0.470) 4.697 3.129 ( -9.754 -5.632 -2.115) 11.460 3.172 ( 4.799 2.771 -1.227) 5.676 4.437 ( -0.059 -0.034 0.879) 0.882 4.998 ( -2.475 -1.429 0.516) 2.904 5.276 ( 7.070 4.082 1.342) 8.273 5.665 ( -2.822 -1.629 -0.443) 3.288 6.331 ( 1.258 0.726 -3.130) 3.451 ======================= Grid point 554 (93/213) ======================= q-point: (-0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -8.002 -4.620 0.360) 9.247 1.725 ( -5.536 -3.196 -0.159) 6.394 2.883 ( -11.860 -6.847 -2.025) 13.843 3.293 ( 5.007 2.891 -0.430) 5.798 4.410 ( -2.034 -1.174 0.742) 2.463 4.925 ( -3.886 -2.244 0.128) 4.489 5.444 ( 6.668 3.850 1.642) 7.873 5.641 ( 1.315 0.759 -0.370) 1.563 6.335 ( -0.660 -0.381 -3.109) 3.201 ======================= Grid point 555 (94/213) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -7.892 -4.557 2.526) 9.457 1.590 ( -6.648 -3.838 0.466) 7.690 2.594 ( -14.221 -8.210 -1.161) 16.462 3.351 ( -0.655 -0.378 0.595) 0.963 4.368 ( -1.190 -0.687 0.263) 1.399 4.832 ( -4.249 -2.453 0.371) 4.920 5.523 ( 1.088 0.628 -1.208) 1.743 5.739 ( 5.641 3.257 0.031) 6.513 6.320 ( -0.016 -0.009 -2.702) 2.702 ======================= Grid point 556 (95/213) ======================= q-point: (-0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -7.031 -4.059 5.913) 10.043 1.410 ( -9.853 -5.688 1.192) 11.439 2.216 ( -20.149 -11.633 0.320) 23.268 3.259 ( -6.951 -4.013 1.415) 8.151 4.369 ( 1.145 0.661 -0.166) 1.333 4.734 ( -4.690 -2.708 1.547) 5.632 5.520 ( -2.162 -1.248 -6.494) 6.957 5.808 ( 0.023 0.013 -2.927) 2.927 6.370 ( 4.900 2.829 -0.636) 5.694 ======================= Grid point 557 (96/213) ======================= q-point: (-0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -6.609 -3.816 9.244) 11.987 1.130 ( -15.219 -8.787 1.895) 17.675 1.670 ( -28.442 -16.421 1.821) 32.892 3.082 ( -7.853 -4.534 1.770) 9.238 4.404 ( 1.640 0.947 -0.247) 1.910 4.598 ( -8.218 -4.745 0.755) 9.519 5.318 ( -18.857 -10.887 -19.468) 29.208 5.802 ( 0.871 0.503 -2.143) 2.367 6.525 ( 8.199 4.733 1.064) 9.526 ======================= Grid point 558 (97/213) ======================= q-point: (-0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -18.228 -10.524 3.085) 21.273 0.755 ( -4.845 -2.797 12.079) 13.312 0.965 ( -32.619 -18.832 3.663) 37.843 2.938 ( -4.521 -2.610 1.872) 5.546 4.185 ( -46.010 -26.564 -22.825) 57.823 4.434 ( 0.962 0.555 -0.202) 1.129 4.668 ( -26.151 -15.098 -10.134) 31.852 5.839 ( 1.762 1.017 -1.464) 2.506 6.707 ( 7.250 4.186 0.823) 8.412 ======================= Grid point 560 (98/213) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 4.040 6.566 9.517) 12.248 1.030 ( 8.240 19.694 2.764) 21.527 1.489 ( 17.566 27.865 1.912) 32.995 3.048 ( 4.712 8.719 2.045) 10.120 4.419 ( -0.340 -1.334 -0.532) 1.475 4.564 ( 8.626 10.505 -0.299) 13.596 5.183 ( 15.071 25.606 -23.855) 38.103 5.809 ( -0.911 -1.510 -1.745) 2.481 6.549 ( -7.786 -9.033 1.806) 12.062 ======================= Grid point 561 (99/213) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 5.588 5.460 5.262) 9.420 1.334 ( 6.768 15.188 2.139) 16.765 2.009 ( 17.611 16.457 0.580) 24.110 3.243 ( 4.834 13.059 2.057) 14.076 4.400 ( -0.484 -0.904 -0.786) 1.292 4.750 ( 5.421 3.100 2.578) 6.756 5.500 ( 6.226 4.199 -11.164) 13.455 5.826 ( 3.704 2.912 -5.177) 7.000 6.298 ( -11.391 -8.439 2.529) 14.400 ======================= Grid point 562 (100/213) ======================= q-point: ( 0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 4.745 4.151 0.750) 6.349 1.549 ( 3.401 11.989 1.372) 12.537 2.395 ( 13.685 9.363 -0.866) 16.604 3.426 ( -0.783 15.618 1.506) 15.710 4.394 ( 0.584 0.042 -0.549) 0.803 4.811 ( 0.467 0.752 -0.144) 0.897 5.564 ( 2.220 -1.274 -0.676) 2.647 5.972 ( 8.516 1.377 -5.164) 10.054 6.015 ( -12.201 -6.426 1.576) 13.880 ======================= Grid point 563 (101/213) ======================= q-point: ( 0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 4.341 4.157 -2.394) 6.470 1.700 ( 1.507 11.531 0.625) 11.645 2.680 ( 11.278 7.557 -1.875) 13.704 3.498 ( -8.999 16.217 0.633) 18.557 4.420 ( 1.548 0.915 -0.085) 1.801 4.821 ( 0.315 1.624 -1.904) 2.522 5.571 ( -0.654 -2.460 2.409) 3.505 5.743 ( -9.701 -5.542 1.931) 11.338 6.145 ( 8.867 0.263 -4.037) 9.746 ======================= Grid point 564 (102/213) ======================= q-point: ( 0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 5.007 4.802 -2.950) 7.539 1.838 ( 0.789 13.075 0.076) 13.099 2.940 ( 10.440 8.349 -1.820) 13.491 3.456 ( -14.397 17.026 0.004) 22.297 4.447 ( 0.349 0.716 0.077) 0.800 4.863 ( 2.176 2.321 -2.080) 3.801 5.416 ( -9.609 -5.177 2.394) 11.175 5.677 ( 1.813 0.439 0.853) 2.051 6.259 ( 5.148 -1.808 -2.487) 5.996 ======================= Grid point 565 (103/213) ======================= q-point: ( 0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 4.621 4.042 -1.858) 6.414 1.974 ( -1.394 15.092 -0.234) 15.158 3.179 ( 7.875 7.714 -1.275) 11.097 3.373 ( -15.232 18.548 -0.338) 24.003 4.441 ( -1.487 0.291 -0.016) 1.515 4.928 ( 2.928 1.646 -1.662) 3.748 5.237 ( -6.736 -2.227 1.007) 7.166 5.742 ( 3.911 2.051 0.481) 4.443 6.277 ( 0.092 -3.121 -2.047) 3.734 ======================= Grid point 566 (104/213) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 2.917 2.133 -0.838) 3.709 2.066 ( -6.139 16.057 -0.453) 17.196 3.318 ( -13.291 19.667 -0.600) 23.744 3.334 ( 2.948 4.554 -1.063) 5.528 4.417 ( -1.533 1.035 -0.035) 1.850 4.986 ( 2.525 0.523 -0.771) 2.692 5.149 ( -2.922 0.398 0.115) 2.952 5.823 ( 2.131 1.659 0.119) 2.703 6.228 ( -1.197 -2.562 -2.293) 3.641 ======================= Grid point 567 (105/213) ======================= q-point: (-0.50 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 0.382 0.012 -0.368) 0.531 2.076 ( -10.004 14.024 -0.517) 17.235 3.303 ( -11.343 19.899 -0.945) 22.924 3.361 ( -3.225 1.516 -1.336) 3.805 4.420 ( -0.041 2.158 0.245) 2.172 5.020 ( 1.230 -0.334 0.235) 1.296 5.140 ( 0.545 1.933 -0.006) 2.008 5.804 ( -3.988 -1.734 -0.169) 4.352 6.233 ( 3.085 0.023 -2.691) 4.094 ======================= Grid point 568 (106/213) ======================= q-point: (-0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -3.321 -2.237 -0.287) 4.015 2.005 ( -11.497 9.084 -0.400) 14.658 3.240 ( -9.077 -2.037 -1.814) 9.478 3.348 ( -8.716 21.898 -1.062) 23.592 4.443 ( -0.028 1.626 0.616) 1.739 5.015 ( -0.927 -1.349 0.597) 1.742 5.211 ( 4.702 3.697 0.756) 6.029 5.704 ( -4.229 -2.465 -0.380) 4.910 6.289 ( 3.121 -1.075 -2.911) 4.401 ======================= Grid point 569 (107/213) ======================= q-point: (-0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -6.883 -3.895 -0.194) 7.911 1.878 ( -11.316 5.085 -0.134) 12.407 3.018 ( -12.058 -5.588 -2.179) 13.468 3.442 ( -6.673 22.423 -0.586) 23.403 4.435 ( -1.837 -0.258 0.704) 1.984 4.965 ( -3.000 -1.814 0.311) 3.519 5.360 ( 7.463 4.377 1.667) 8.811 5.636 ( -1.070 -1.343 -0.420) 1.768 6.304 ( 1.522 -3.794 -2.991) 5.066 ======================= Grid point 570 (108/213) ======================= q-point: (-0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -8.240 -3.968 0.873) 9.187 1.734 ( -10.495 3.194 0.398) 10.978 2.743 ( -13.037 -7.351 -1.901) 15.086 3.517 ( -8.644 17.183 0.299) 19.237 4.388 ( -2.211 -1.153 0.339) 2.516 4.885 ( -4.236 -1.693 0.065) 4.562 5.490 ( 3.422 0.659 0.389) 3.506 5.675 ( 5.380 2.918 0.350) 6.131 6.279 ( 1.389 -5.443 -2.894) 6.319 ======================= Grid point 571 (109/213) ======================= q-point: (-0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -7.765 -2.760 3.489) 8.949 1.577 ( -11.451 1.734 1.097) 11.634 2.425 ( -16.247 -8.444 -0.808) 18.328 3.454 ( -13.419 8.034 1.289) 15.693 4.364 ( 0.094 0.368 -0.262) 0.461 4.797 ( -4.555 -0.879 0.862) 4.719 5.517 ( 0.980 -0.859 -2.890) 3.170 5.799 ( 3.117 2.943 -1.225) 4.458 6.274 ( 4.978 -4.609 -1.641) 6.980 ======================= Grid point 572 (110/213) ======================= q-point: (-0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -7.689 -1.384 6.700) 10.292 1.360 ( -15.638 -0.540 1.797) 15.750 2.011 ( -24.054 -7.328 0.649) 25.154 3.254 ( -14.135 1.293 1.840) 14.313 4.388 ( 1.385 1.074 -0.525) 1.830 4.708 ( -6.375 0.452 2.156) 6.745 5.483 ( -6.181 -1.516 -10.896) 12.619 5.809 ( -1.918 0.261 -3.676) 4.155 6.376 ( 10.421 -2.102 0.937) 10.672 ======================= Grid point 577 (111/213) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 3.553 6.269 2.859) 7.752 1.602 ( 6.038 11.912 1.733) 13.467 2.320 ( 7.941 15.480 -0.906) 17.422 3.542 ( 8.168 16.238 1.822) 18.268 4.380 ( 0.565 -1.044 -0.827) 1.447 4.800 ( 2.459 2.564 1.028) 3.699 5.517 ( 0.983 -1.086 -3.237) 3.554 5.864 ( 4.151 -1.181 -3.359) 5.469 6.156 ( -10.754 -4.701 0.263) 11.739 ======================= Grid point 578 (112/213) ======================= q-point: ( 0.19 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 3.478 5.997 -0.605) 6.959 1.797 ( 3.080 13.060 1.431) 13.494 2.590 ( 9.179 11.214 -2.159) 14.652 3.791 ( -0.830 20.263 1.262) 20.319 4.394 ( 1.983 -0.076 -0.624) 2.080 4.842 ( 0.016 2.645 -0.960) 2.814 5.529 ( 2.232 -1.925 0.802) 3.054 5.831 ( -5.336 -8.950 2.647) 10.751 6.028 ( 1.277 1.177 -4.517) 4.839 ======================= Grid point 579 (113/213) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 3.739 6.332 -2.086) 7.644 1.974 ( 1.404 15.999 0.955) 16.089 2.859 ( 9.997 11.079 -2.343) 15.105 3.895 ( -11.037 22.502 0.457) 25.067 4.438 ( 2.077 0.998 -0.223) 2.315 4.868 ( 0.158 2.911 -1.598) 3.324 5.508 ( -4.779 -3.055 2.403) 6.160 5.669 ( -2.402 -2.220 1.279) 3.511 6.114 ( 7.794 -2.985 -3.051) 8.887 ======================= Grid point 580 (114/213) ======================= q-point: ( 0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 3.697 5.305 -1.732) 6.694 2.160 ( 0.204 19.125 0.556) 19.134 3.128 ( 8.650 10.612 -1.569) 13.780 3.887 ( -16.440 24.800 0.045) 29.754 4.466 ( -0.282 1.419 -0.241) 1.467 4.905 ( 1.459 1.609 -1.379) 2.573 5.353 ( -8.640 -0.480 1.380) 8.763 5.695 ( 3.588 1.537 0.613) 3.951 6.195 ( 5.380 -4.399 -2.021) 7.237 ======================= Grid point 581 (115/213) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 2.769 2.843 -0.965) 4.084 2.333 ( -3.317 20.407 0.296) 20.677 3.331 ( 4.401 7.418 -0.725) 8.656 3.845 ( -18.081 27.271 -0.116) 32.720 4.463 ( -1.781 2.102 -0.452) 2.792 4.945 ( 2.357 0.027 -0.876) 2.514 5.238 ( -6.311 2.746 0.328) 6.891 5.789 ( 4.235 2.725 0.177) 5.039 6.202 ( 0.900 -4.292 -1.804) 4.742 ======================= Grid point 582 (116/213) ======================= q-point: ( 0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 1.382 0.584 -0.493) 1.579 2.414 ( -9.889 17.965 0.096) 20.507 3.414 ( -0.813 3.450 -0.490) 3.578 3.818 ( -17.355 28.922 -0.279) 33.731 4.460 ( -1.409 3.227 -0.447) 3.550 4.983 ( 2.347 -0.868 -0.106) 2.505 5.190 ( -3.479 4.244 -0.102) 5.488 5.842 ( -1.115 0.153 -0.091) 1.129 6.181 ( 1.778 -2.203 -2.062) 3.503 ======================= Grid point 584 (117/213) ======================= q-point: (-0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -1.208 -1.129 -0.272) 1.676 2.348 ( -15.124 12.798 0.032) 19.812 3.368 ( -6.883 0.065 -0.985) 6.953 3.828 ( -15.216 29.533 -0.425) 33.225 4.474 ( -0.964 3.078 -0.062) 3.226 4.999 ( 0.992 -1.755 0.445) 2.064 5.209 ( 0.197 5.707 0.225) 5.715 5.762 ( -5.419 -2.477 -0.327) 5.968 6.215 ( 3.478 -2.380 -2.316) 4.808 ======================= Grid point 585 (118/213) ======================= q-point: (-0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( -5.046 -2.529 -0.310) 5.653 2.181 ( -16.076 8.363 0.211) 18.122 3.186 ( -12.474 -3.140 -1.851) 12.996 3.875 ( -12.778 27.910 -0.297) 30.698 4.471 ( -2.129 0.890 0.321) 2.330 4.982 ( -0.902 -1.796 0.463) 2.062 5.307 ( 4.050 6.538 1.069) 7.764 5.656 ( -3.583 -2.427 -0.346) 4.341 6.223 ( 2.146 -5.837 -2.564) 6.727 ======================= Grid point 586 (119/213) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -7.792 -3.022 -0.279) 8.362 1.990 ( -14.336 5.531 0.672) 15.380 2.912 ( -14.472 -5.136 -2.406) 15.544 3.912 ( -13.039 22.020 0.289) 25.592 4.419 ( -3.064 -1.623 0.188) 3.473 4.934 ( -3.021 -1.336 0.016) 3.303 5.442 ( 3.946 3.964 1.263) 5.734 5.623 ( 2.436 0.565 0.231) 2.511 6.184 ( 1.641 -8.075 -2.738) 8.683 ======================= Grid point 587 (120/213) ======================= q-point: (-0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -7.941 -2.053 0.707) 8.232 1.806 ( -12.637 2.828 1.268) 13.011 2.616 ( -14.697 -4.825 -2.111) 15.612 3.815 ( -17.265 9.347 1.280) 19.675 4.371 ( -0.839 -0.062 -0.520) 0.989 4.862 ( -3.873 -0.794 -0.087) 3.955 5.492 ( 1.141 0.502 -0.426) 1.317 5.753 ( 6.959 4.983 0.834) 8.600 6.137 ( 2.856 -8.237 -2.610) 9.101 ======================= Grid point 595 (121/213) ======================= q-point: ( 0.19 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 2.548 7.597 -0.924) 8.066 2.051 ( 7.220 13.042 1.359) 14.969 2.840 ( 6.486 14.328 -2.698) 15.957 4.147 ( 6.580 14.528 1.088) 15.985 4.397 ( 2.102 0.870 -0.604) 2.354 4.905 ( -0.337 3.233 -0.695) 3.324 5.505 ( 2.354 -0.316 1.036) 2.591 5.668 ( -1.013 -7.221 1.766) 7.502 6.045 ( -3.397 1.042 -3.169) 4.761 ======================= Grid point 596 (122/213) ======================= q-point: ( 0.25 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 2.455 6.029 -1.145) 6.610 2.303 ( 5.044 17.461 1.263) 18.218 3.101 ( 7.883 13.099 -2.055) 15.426 4.295 ( -5.988 16.913 0.426) 17.947 4.462 ( 3.241 1.582 -0.376) 3.626 4.915 ( -0.840 1.394 -0.676) 1.762 5.502 ( -5.754 3.436 1.103) 6.792 5.646 ( 3.873 -0.395 1.045) 4.031 6.047 ( 4.564 -3.330 -2.473) 6.167 ======================= Grid point 597 (123/213) ======================= q-point: ( 0.31 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 1.841 3.150 -0.873) 3.752 2.551 ( 1.839 20.385 1.128) 20.499 3.328 ( 5.392 9.134 -0.741) 10.632 4.325 ( -9.952 18.190 0.059) 20.735 4.508 ( -0.311 2.943 -0.609) 3.021 4.915 ( 0.655 -0.500 -0.541) 0.985 5.426 ( -9.238 8.232 0.353) 12.379 5.739 ( 4.897 2.883 0.330) 5.692 6.101 ( 5.471 -4.912 -1.615) 7.527 ======================= Grid point 598 (124/213) ======================= q-point: ( 0.38 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 1.328 0.673 -0.704) 1.647 2.727 ( -5.060 19.360 0.970) 20.034 3.448 ( 1.286 4.155 0.230) 4.356 4.325 ( -11.700 19.654 -0.104) 22.874 4.522 ( -1.581 3.769 -0.917) 4.189 4.931 ( 2.167 -1.399 -0.209) 2.588 5.362 ( -8.825 10.356 -0.096) 13.606 5.838 ( 2.684 1.965 -0.069) 3.327 6.121 ( 2.416 -3.870 -1.382) 4.767 ======================= Grid point 599 (125/213) ======================= q-point: (-0.56 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 0.417 -0.672 -0.517) 0.945 2.729 ( -13.920 13.864 0.810) 19.663 3.460 ( -2.978 1.220 0.200) 3.224 4.318 ( -11.715 19.641 -0.175) 22.870 4.533 ( -1.724 3.889 -0.795) 4.327 4.952 ( 2.100 -2.228 0.225) 3.070 5.341 ( -6.201 11.920 -0.103) 13.437 5.827 ( -4.106 -1.572 -0.286) 4.406 6.132 ( 2.899 -3.436 -1.517) 4.745 ======================= Grid point 600 (126/213) ======================= q-point: (-0.50 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -2.312 -1.519 -0.362) 2.790 2.555 ( -18.159 8.076 0.822) 19.891 3.357 ( -9.612 -1.088 -0.821) 9.708 4.314 ( -10.418 17.739 -0.144) 20.572 4.527 ( -2.851 1.943 -0.248) 3.459 4.957 ( 1.290 -2.310 0.377) 2.672 5.386 ( -2.910 12.656 0.408) 12.992 5.712 ( -5.862 -2.645 -0.306) 6.438 6.126 ( 1.965 -6.727 -1.875) 7.255 ======================= Grid point 601 (127/213) ======================= q-point: (-0.44 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -6.024 -2.010 -0.570) 6.376 2.307 ( -17.490 3.794 1.055) 17.928 3.126 ( -14.886 -2.624 -2.088) 15.259 4.301 ( -10.429 13.799 0.206) 17.298 4.461 ( -4.376 -2.391 0.004) 4.987 4.948 ( -0.295 -1.730 0.102) 1.758 5.474 ( -0.660 9.772 1.125) 9.859 5.611 ( -1.934 -2.103 0.126) 2.860 6.079 ( 1.400 -7.403 -2.407) 7.909 ======================= Grid point 612 (128/213) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 0.668 3.169 -0.610) 3.295 2.640 ( 9.621 16.711 1.407) 19.334 3.334 ( 4.712 9.965 -0.874) 11.058 4.499 ( 3.928 2.511 -0.648) 4.707 4.526 ( 1.028 6.772 0.184) 6.852 4.920 ( -1.767 -0.537 0.021) 1.847 5.624 ( 3.597 4.981 0.220) 6.148 5.649 ( 4.528 3.060 0.457) 5.484 6.009 ( -1.952 -0.106 -1.865) 2.702 ======================= Grid point 613 (129/213) ======================= q-point: ( 0.31 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 0.385 0.644 -0.810) 1.103 2.931 ( 3.687 18.182 1.599) 18.621 3.455 ( 1.775 3.325 0.510) 3.804 4.558 ( -0.909 5.888 -0.867) 6.021 4.580 ( -1.291 4.595 -0.454) 4.795 4.895 ( 0.128 -1.386 -0.029) 1.392 5.641 ( -8.202 12.070 -0.159) 14.594 5.795 ( 5.595 2.453 0.089) 6.110 6.019 ( 4.165 -3.142 -1.073) 5.326 ======================= Grid point 614 (130/213) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 0.609 -0.456 -0.912) 1.188 3.063 ( -8.471 14.453 1.532) 16.823 3.481 ( 0.892 -0.850 1.163) 1.695 4.574 ( -4.581 6.466 -0.526) 7.942 4.597 ( -1.109 3.652 -1.179) 3.995 4.896 ( 1.703 -1.995 0.127) 2.626 5.616 ( -8.977 13.851 -0.216) 16.508 5.857 ( -0.329 0.135 -0.244) 0.431 6.049 ( 2.897 -3.933 -0.761) 4.943 ======================= Grid point 616 (131/213) ======================= q-point: (-0.56 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -0.180 -0.786 -0.707) 1.072 2.930 ( -17.510 5.938 1.468) 18.548 3.463 ( -3.323 -0.583 0.533) 3.415 4.545 ( -5.109 4.684 -0.659) 6.963 4.597 ( -2.662 2.154 -0.630) 3.481 4.907 ( 1.840 -1.892 0.206) 2.648 5.619 ( -6.996 14.119 0.012) 15.757 5.788 ( -5.701 -2.745 -0.265) 6.333 6.035 ( 1.268 -5.817 -1.082) 6.051 ======================= Grid point 630 (132/213) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -0.205 -0.200 -1.085) 1.122 3.234 ( 6.982 11.896 1.816) 13.913 3.446 ( -2.488 -3.996 1.509) 4.943 4.625 ( 1.377 2.051 -1.153) 2.726 4.640 ( 0.345 0.994 -0.905) 1.388 4.870 ( -0.662 -0.873 0.189) 1.112 5.797 ( 1.768 1.792 -0.721) 2.618 5.861 ( 3.023 5.526 0.138) 6.300 5.976 ( -1.525 -1.947 -0.379) 2.501 ======================= Grid point 813 (133/213) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.000 0.000 1.035) 1.035 0.511 ( 0.000 -0.000 1.035) 1.035 0.926 ( 0.000 -0.000 7.793) 7.793 2.915 ( 0.000 0.000 0.820) 0.820 2.915 ( -0.000 -0.000 0.820) 0.820 4.449 ( 0.000 0.000 0.453) 0.453 4.449 ( 0.000 -0.000 0.453) 0.453 5.834 ( 0.000 0.000 -1.109) 1.109 6.795 ( 0.000 -0.000 -0.233) 0.233 ======================= Grid point 814 (134/213) ======================= q-point: ( 0.06 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 17.020 9.827 1.887) 19.743 0.941 ( 5.448 3.146 6.919) 9.351 1.055 ( 29.070 16.783 1.022) 33.582 2.968 ( 4.554 2.629 0.910) 5.337 3.819 ( 55.854 32.248 -11.962) 65.595 4.435 ( -1.074 -0.620 0.269) 1.269 4.590 ( 10.579 6.108 -1.339) 12.289 5.813 ( -1.681 -0.971 -1.026) 2.196 6.707 ( -7.436 -4.293 0.225) 8.589 ======================= Grid point 815 (135/213) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 3.516 2.030 4.668) 6.187 1.124 ( 15.042 8.685 1.894) 17.472 1.721 ( 26.697 15.414 1.380) 30.858 3.108 ( 7.378 4.260 1.162) 8.598 4.406 ( -1.373 -0.792 -0.125) 1.590 4.709 ( 12.699 7.332 2.554) 14.884 4.940 ( 27.907 16.112 -15.196) 35.627 5.772 ( -1.411 -0.815 -0.915) 1.868 6.491 ( -11.144 -6.434 1.324) 12.936 ======================= Grid point 816 (136/213) ======================= q-point: ( 0.19 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 2.362 1.364 1.266) 3.007 1.398 ( 9.472 5.469 1.452) 11.034 2.218 ( 17.569 10.143 1.115) 20.317 3.268 ( 6.020 3.475 1.303) 7.072 4.384 ( -0.301 -0.174 -0.455) 0.572 4.792 ( -0.410 -0.237 -1.458) 1.533 5.462 ( 14.796 8.543 -4.358) 17.632 5.788 ( 4.205 2.428 -2.657) 5.535 6.228 ( -11.877 -6.857 2.838) 14.005 ======================= Grid point 817 (137/213) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 2.611 1.507 -1.324) 3.292 1.565 ( 5.863 3.385 0.905) 6.830 2.537 ( 11.718 6.765 0.482) 13.539 3.346 ( 0.619 0.358 0.820) 1.088 4.398 ( 1.489 0.860 -0.352) 1.755 4.772 ( -0.373 -0.215 -1.406) 1.470 5.617 ( 2.076 1.198 0.495) 2.447 5.873 ( -6.587 -3.803 -3.065) 8.200 6.056 ( 3.887 2.244 2.374) 5.078 ======================= Grid point 818 (138/213) ======================= q-point: ( 0.31 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 5.946 3.433 -1.120) 6.957 1.683 ( 5.038 2.909 0.517) 5.841 2.786 ( 11.003 6.353 0.215) 12.707 3.301 ( -4.099 -2.367 -0.146) 4.736 4.436 ( 1.368 0.790 0.027) 1.580 4.796 ( 2.475 1.429 -0.313) 2.875 5.574 ( -9.415 -5.436 1.223) 10.940 5.691 ( -1.714 -0.990 0.136) 1.984 6.204 ( 5.408 3.122 -1.271) 6.373 ======================= Grid point 819 (139/213) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 7.536 4.351 0.676) 8.728 1.794 ( 4.564 2.635 0.223) 5.275 3.033 ( 10.607 6.124 0.194) 12.250 3.194 ( -4.666 -2.694 -0.748) 5.439 4.445 ( -0.623 -0.360 0.136) 0.732 4.871 ( 3.887 2.244 0.522) 4.518 5.338 ( -9.438 -5.449 0.915) 10.936 5.713 ( 2.218 1.281 -0.227) 2.571 6.267 ( 0.202 0.117 -1.932) 1.946 ======================= Grid point 820 (140/213) ======================= q-point: ( 0.44 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 5.208 3.007 1.455) 6.187 1.872 ( 2.174 1.255 -0.211) 2.519 3.117 ( -2.039 -1.177 -0.501) 2.407 3.236 ( 6.838 3.948 -0.022) 7.896 4.416 ( -1.563 -0.902 -0.116) 1.808 4.958 ( 3.583 2.068 0.984) 4.252 5.178 ( -4.739 -2.736 0.334) 5.483 5.776 ( 2.981 1.721 -1.051) 3.599 6.227 ( -3.055 -1.764 -2.077) 4.094 ======================= Grid point 821 (141/213) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 1.732 1.000 0.718) 2.125 1.896 ( 0.170 0.098 -0.525) 0.561 3.091 ( -0.626 -0.361 -0.000) 0.723 3.323 ( 0.719 0.415 -0.642) 1.050 4.397 ( 0.212 0.123 -0.326) 0.408 5.021 ( 1.869 1.079 0.779) 2.294 5.122 ( -0.288 -0.166 0.065) 0.339 5.809 ( -0.936 -0.541 -1.350) 1.729 6.179 ( -0.078 -0.045 -2.007) 2.009 ======================= Grid point 823 (142/213) ======================= q-point: (-0.44 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -2.238 -1.292 -0.913) 2.741 1.884 ( -1.452 -0.838 -0.656) 1.801 3.091 ( 1.088 0.628 0.132) 1.263 3.266 ( -5.615 -3.242 -1.443) 6.642 4.423 ( 1.712 0.988 -0.128) 1.981 5.032 ( -1.069 -0.617 -0.785) 1.463 5.166 ( 4.241 2.449 0.665) 4.942 5.743 ( -3.859 -2.228 -0.237) 4.462 6.222 ( 2.832 1.635 -2.224) 3.954 ======================= Grid point 824 (143/213) ======================= q-point: (-0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -6.272 -3.621 -2.828) 7.775 1.821 ( -4.040 -2.332 -0.878) 4.747 3.085 ( -9.975 -5.759 -2.046) 11.698 3.160 ( 5.018 2.897 0.129) 5.795 4.450 ( 0.203 0.117 0.308) 0.386 4.979 ( -3.431 -1.981 -2.548) 4.710 5.310 ( 8.242 4.759 1.869) 9.699 5.670 ( -2.343 -1.353 1.001) 2.885 6.269 ( 1.023 0.591 -2.506) 2.771 ======================= Grid point 825 (144/213) ======================= q-point: (-0.31 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -7.401 -4.273 -3.797) 9.351 1.715 ( -5.142 -2.969 -0.778) 5.988 2.842 ( -11.301 -6.525 -1.958) 13.195 3.288 ( 5.420 3.129 0.024) 6.258 4.426 ( -2.077 -1.199 0.674) 2.491 4.891 ( -4.069 -2.349 -3.218) 5.694 5.497 ( 6.475 3.738 3.417) 8.220 5.652 ( 1.727 0.997 1.307) 2.385 6.265 ( -1.183 -0.683 -3.500) 3.757 ======================= Grid point 826 (145/213) ======================= q-point: (-0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -5.155 -2.976 -2.169) 6.335 1.592 ( -6.041 -3.488 -0.266) 6.981 2.576 ( -12.818 -7.400 -0.833) 14.824 3.358 ( -0.003 -0.002 0.136) 0.136 4.378 ( -1.583 -0.914 0.651) 1.941 4.809 ( -2.973 -1.716 -2.230) 4.093 5.534 ( -1.731 -0.999 2.377) 3.106 5.753 ( 4.047 2.337 1.371) 4.870 6.246 ( 0.749 0.432 -4.492) 4.575 ======================= Grid point 827 (146/213) ======================= q-point: (-0.19 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -3.648 -2.106 1.425) 4.447 1.424 ( -9.399 -5.427 0.208) 10.855 2.232 ( -18.647 -10.766 0.854) 21.549 3.280 ( -6.471 -3.736 0.618) 7.497 4.371 ( 0.899 0.519 0.287) 1.077 4.752 ( -2.676 -1.545 0.350) 3.109 5.415 ( -10.897 -6.292 -3.119) 12.964 5.768 ( -1.203 -0.695 -1.112) 1.779 6.340 ( 7.189 4.151 -2.208) 8.590 ======================= Grid point 828 (147/213) ======================= q-point: (-0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -3.883 -2.242 4.742) 6.526 1.152 ( -14.939 -8.625 0.348) 17.254 1.714 ( -27.518 -15.887 1.987) 31.837 3.109 ( -7.737 -4.467 0.899) 8.979 4.405 ( 1.718 0.992 0.186) 1.993 4.624 ( -12.687 -7.325 2.161) 14.808 4.982 ( -25.796 -14.893 -12.897) 32.459 5.771 ( 1.497 0.864 -0.951) 1.973 6.529 ( 8.931 5.157 -0.451) 10.323 ======================= Grid point 829 (148/213) ======================= q-point: (-0.06 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -17.431 -10.064 0.314) 20.130 0.948 ( -5.496 -3.173 6.749) 9.265 1.031 ( -29.434 -16.994 2.282) 34.064 2.966 ( -4.529 -2.615 0.874) 5.302 3.816 ( -54.782 -31.629 -11.732) 64.336 4.437 ( 1.057 0.610 0.361) 1.272 4.586 ( -10.713 -6.185 -1.281) 12.437 5.813 ( 1.726 0.997 -1.033) 2.245 6.713 ( 6.713 3.876 -0.052) 7.751 ======================= Grid point 831 (149/213) ======================= q-point: ( 0.06 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 1.896 4.029 5.576) 7.136 1.070 ( 9.194 18.607 1.158) 20.786 1.529 ( 16.620 27.599 1.638) 32.259 3.080 ( 5.048 8.678 1.012) 10.090 4.415 ( -0.879 -1.473 0.049) 1.716 4.545 ( 18.349 25.715 -1.657) 31.633 4.812 ( 10.113 20.807 -11.708) 25.928 5.782 ( -1.012 -1.869 -0.924) 2.318 6.569 ( -6.620 -9.149 0.388) 11.299 ======================= Grid point 832 (150/213) ======================= q-point: ( 0.12 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 1.933 2.801 2.571) 4.265 1.374 ( 6.608 14.774 1.611) 16.264 2.031 ( 16.958 15.435 1.213) 22.962 3.278 ( 4.886 12.956 1.256) 13.904 4.387 ( -0.669 -1.137 -0.426) 1.386 4.780 ( 2.765 1.343 0.225) 3.082 5.290 ( 16.185 15.378 -7.959) 23.702 5.766 ( 0.876 0.769 -1.444) 1.856 6.336 ( -9.922 -9.051 1.436) 13.507 ======================= Grid point 833 (151/213) ======================= q-point: ( 0.19 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 1.546 2.194 -0.601) 2.750 1.578 ( 2.640 12.006 1.344) 12.366 2.393 ( 13.031 8.103 0.504) 15.353 3.455 ( -1.390 15.346 1.204) 15.456 4.381 ( 1.003 -0.124 -0.647) 1.200 4.787 ( -1.050 0.162 -1.562) 1.889 5.557 ( 6.440 1.466 -0.440) 6.619 5.864 ( 6.487 4.588 -4.326) 9.047 6.075 ( -9.496 -8.758 3.395) 13.357 ======================= Grid point 834 (152/213) ======================= q-point: ( 0.25 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 3.492 4.048 -1.740) 5.622 1.717 ( 0.681 11.745 0.888) 11.798 2.662 ( 11.232 6.840 0.044) 13.150 3.510 ( -9.892 15.891 0.476) 18.725 4.415 ( 2.106 0.847 -0.315) 2.292 4.787 ( 0.454 1.904 -0.867) 2.141 5.610 ( 0.623 -1.899 0.940) 2.208 5.768 ( -10.689 -5.593 -0.055) 12.065 6.092 ( 9.526 0.379 -0.601) 9.553 ======================= Grid point 835 (153/213) ======================= q-point: ( 0.31 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 6.180 5.920 -0.358) 8.566 1.845 ( 0.177 13.352 0.539) 13.364 2.922 ( 10.867 8.213 0.028) 13.621 3.453 ( -14.982 16.985 -0.348) 22.651 4.448 ( 0.515 0.549 0.060) 0.756 4.839 ( 2.622 2.796 0.112) 3.835 5.454 ( -10.512 -5.865 1.084) 12.086 5.687 ( 1.523 0.138 -0.002) 1.529 6.216 ( 5.273 -1.518 -1.553) 5.703 ======================= Grid point 836 (154/213) ======================= q-point: ( 0.38 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 5.711 4.783 1.090) 7.529 1.974 ( -1.959 15.360 0.210) 15.486 3.167 ( 8.048 7.817 0.065) 11.219 3.366 ( -15.386 18.843 -0.527) 24.332 4.439 ( -1.579 -0.021 -0.010) 1.579 4.917 ( 3.438 2.186 0.780) 4.148 5.254 ( -7.512 -2.877 0.526) 8.061 5.740 ( 3.299 1.593 -0.653) 3.721 6.236 ( -0.122 -2.889 -1.897) 3.458 ======================= Grid point 837 (155/213) ======================= q-point: ( 0.44 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 3.059 2.146 1.120) 3.901 2.059 ( -6.672 16.377 -0.195) 17.685 3.312 ( -12.541 19.513 -0.157) 23.196 3.321 ( 1.644 5.191 -0.157) 5.448 4.412 ( -1.433 0.711 -0.348) 1.637 4.989 ( 3.025 0.969 1.014) 3.335 5.151 ( -3.260 0.100 0.083) 3.262 5.808 ( 1.759 1.457 -1.334) 2.646 6.184 ( -1.572 -2.369 -1.867) 3.401 ======================= Grid point 838 (156/213) ======================= q-point: (-0.50 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -0.211 -0.287 0.013) 0.356 2.065 ( -10.293 14.346 -0.465) 17.663 3.297 ( -11.702 20.045 0.261) 23.213 3.337 ( -4.082 1.793 -0.910) 4.551 4.418 ( 0.483 1.960 -0.421) 2.062 5.027 ( 0.953 -0.526 0.160) 1.100 5.142 ( 0.986 2.285 0.301) 2.506 5.789 ( -3.626 -1.504 -0.897) 4.027 6.183 ( 2.589 0.179 -1.986) 3.268 ======================= Grid point 839 (157/213) ======================= q-point: (-0.44 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -4.337 -2.566 -1.681) 5.312 1.994 ( -11.673 9.454 -0.633) 15.034 3.204 ( -9.777 -2.457 -1.597) 10.207 3.338 ( -8.988 22.723 0.174) 24.436 4.449 ( 0.556 1.490 -0.074) 1.593 5.007 ( -1.885 -1.790 -1.611) 3.058 5.232 ( 5.745 4.334 1.263) 7.306 5.701 ( -3.574 -2.158 0.385) 4.193 6.233 ( 2.732 -0.881 -2.217) 3.627 ======================= Grid point 840 (158/213) ======================= q-point: (-0.38 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -7.384 -4.002 -3.307) 9.026 1.870 ( -11.321 5.866 -0.551) 12.762 2.974 ( -12.082 -5.616 -2.071) 13.483 3.436 ( -6.606 22.817 0.047) 23.754 4.448 ( -1.526 -0.482 0.381) 1.645 4.938 ( -3.799 -2.021 -2.862) 5.168 5.405 ( 8.433 4.828 2.652) 10.072 5.645 ( -0.766 -1.121 1.254) 1.848 6.242 ( 0.974 -3.764 -2.779) 4.779 ======================= Grid point 841 (159/213) ======================= q-point: (-0.31 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -6.626 -3.534 -3.349) 8.222 1.737 ( -10.329 4.322 -0.037) 11.197 2.708 ( -11.978 -7.178 -1.614) 14.057 3.519 ( -8.187 17.718 -0.028) 19.518 4.398 ( -2.315 -1.742 0.556) 2.950 4.853 ( -3.864 -1.405 -2.815) 4.983 5.527 ( 1.575 -0.450 3.249) 3.638 5.697 ( 5.764 3.590 1.721) 7.006 6.206 ( 0.973 -5.323 -4.068) 6.770 ======================= Grid point 842 (160/213) ======================= q-point: (-0.25 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -4.065 -2.125 -0.829) 4.661 1.595 ( -11.355 2.833 0.562) 11.716 2.417 ( -14.418 -8.207 -0.223) 16.592 3.472 ( -12.927 8.766 0.443) 15.625 4.364 ( -0.020 -0.498 0.185) 0.531 4.790 ( -2.636 -0.168 -1.232) 2.914 5.494 ( -3.773 -2.637 0.754) 4.665 5.786 ( -0.269 1.213 0.035) 1.243 6.224 ( 7.134 -2.547 -3.191) 8.220 ======================= Grid point 843 (161/213) ======================= q-point: (-0.19 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -3.750 -1.276 2.687) 4.787 1.388 ( -15.662 0.428 0.895) 15.694 2.034 ( -22.472 -7.374 1.243) 23.683 3.283 ( -14.046 1.777 0.938) 14.189 4.382 ( 1.673 0.489 -0.103) 1.746 4.744 ( -4.562 1.011 1.377) 4.871 5.284 ( -18.734 -5.168 -7.429) 20.805 5.763 ( -0.633 0.032 -1.240) 1.393 6.379 ( 11.332 -0.167 -0.518) 11.345 ======================= Grid point 848 (162/213) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 0.823 3.418 -0.228) 3.523 1.637 ( 6.319 11.673 1.494) 13.358 2.314 ( 7.160 13.826 0.094) 15.570 3.572 ( 8.342 15.842 1.096) 17.937 4.364 ( 0.145 -0.990 -0.628) 1.182 4.796 ( 0.852 1.011 -1.009) 1.663 5.475 ( 4.695 4.309 -0.812) 6.424 5.812 ( 3.700 2.867 -1.705) 4.981 6.157 ( -9.629 -8.515 -0.152) 12.854 ======================= Grid point 849 (163/213) ======================= q-point: ( 0.19 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 1.901 5.138 -2.063) 5.854 1.829 ( 2.573 13.170 1.458) 13.498 2.561 ( 9.133 9.896 -0.664) 13.483 3.815 ( -1.477 20.024 1.032) 20.105 4.379 ( 2.422 -0.110 -0.817) 2.558 4.812 ( -0.409 2.529 -1.414) 2.926 5.554 ( 3.431 -1.057 1.127) 3.763 5.894 ( -6.775 -9.625 2.963) 12.137 5.936 ( 3.437 2.628 -3.816) 5.769 ======================= Grid point 850 (164/213) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 4.076 7.282 -1.433) 8.467 1.996 ( 0.645 16.295 1.046) 16.341 2.828 ( 10.720 10.594 -0.637) 15.085 3.903 ( -11.844 22.427 0.345) 25.365 4.432 ( 2.571 0.959 -0.303) 2.761 4.842 ( 0.565 3.407 -0.545) 3.496 5.549 ( -4.498 -3.523 1.234) 5.845 5.687 ( -4.142 -2.534 0.240) 4.862 6.067 ( 8.913 -2.665 -1.307) 9.395 ======================= Grid point 851 (165/213) ======================= q-point: ( 0.31 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 4.672 6.284 0.191) 7.832 2.174 ( -0.442 19.511 0.663) 19.527 3.110 ( 9.431 10.790 -0.209) 14.332 3.886 ( -16.785 24.991 -0.168) 30.105 4.463 ( -0.298 1.169 -0.011) 1.207 4.892 ( 1.894 2.229 0.342) 2.945 5.375 ( -9.408 -1.440 0.603) 9.537 5.698 ( 3.067 1.127 -0.385) 3.290 6.159 ( 5.413 -3.997 -1.388) 6.871 ======================= Grid point 852 (166/213) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 3.249 2.969 0.892) 4.491 2.341 ( -3.929 20.888 0.363) 21.258 3.324 ( 4.520 7.879 0.057) 9.084 3.844 ( -18.120 27.575 -0.083) 32.996 4.454 ( -1.921 1.670 -0.297) 2.563 4.945 ( 2.798 0.564 0.919) 2.998 5.242 ( -6.702 2.163 0.039) 7.042 5.779 ( 3.740 2.422 -1.016) 4.570 6.168 ( 0.567 -3.852 -1.480) 4.165 ======================= Grid point 853 (167/213) ======================= q-point: ( 0.44 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 1.309 0.259 0.459) 1.412 2.417 ( -10.491 18.561 0.109) 21.321 3.407 ( -1.516 3.879 -0.206) 4.170 3.819 ( -17.452 29.160 0.278) 33.984 4.447 ( -1.150 2.848 -0.679) 3.145 4.991 ( 2.420 -0.768 0.760) 2.650 5.189 ( -3.286 4.274 0.049) 5.392 5.826 ( -1.126 0.234 -1.188) 1.653 6.143 ( 1.199 -1.814 -1.524) 2.655 ======================= Grid point 855 (168/213) ======================= q-point: (-0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -1.787 -1.402 -0.569) 2.342 2.348 ( -15.570 13.531 -0.048) 20.628 3.347 ( -8.017 0.225 -0.942) 8.076 3.828 ( -15.466 29.761 0.389) 33.542 4.467 ( -0.284 2.853 -0.605) 2.930 5.001 ( 0.369 -2.053 -0.515) 2.149 5.220 ( 1.006 6.148 0.836) 6.285 5.752 ( -4.924 -2.199 -0.330) 5.403 6.170 ( 2.891 -2.000 -1.810) 3.954 ======================= Grid point 856 (169/213) ======================= q-point: (-0.44 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -6.035 -2.639 -1.933) 6.865 2.184 ( -16.235 9.368 0.068) 18.744 3.147 ( -13.316 -3.237 -1.754) 13.816 3.873 ( -12.946 28.131 0.153) 30.967 4.473 ( -1.546 0.713 -0.136) 1.708 4.969 ( -1.821 -1.988 -1.853) 3.271 5.338 ( 5.151 6.902 1.883) 8.815 5.659 ( -2.957 -2.104 0.766) 3.709 6.172 ( 1.555 -5.615 -2.172) 6.218 ======================= Grid point 857 (170/213) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -8.049 -3.006 -3.038) 9.113 2.004 ( -14.239 6.740 0.584) 15.764 2.865 ( -14.337 -5.276 -2.028) 15.411 3.913 ( -12.776 22.529 -0.100) 25.900 4.424 ( -3.045 -2.193 0.225) 3.759 4.905 ( -3.574 -1.326 -2.503) 4.560 5.488 ( 3.862 3.404 3.068) 5.993 5.643 ( 3.341 1.655 1.520) 4.026 6.122 ( 0.915 -8.148 -3.114) 8.771 ======================= Grid point 858 (171/213) ======================= q-point: (-0.31 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -5.957 -2.213 -2.572) 6.856 1.833 ( -12.524 3.808 1.205) 13.146 2.581 ( -13.388 -4.821 -1.336) 14.292 3.832 ( -16.735 10.318 0.406) 19.664 4.364 ( -1.065 -1.170 -0.195) 1.594 4.835 ( -3.116 -0.713 -2.048) 3.796 5.513 ( -0.767 0.122 2.224) 2.355 5.783 ( 4.901 5.322 2.175) 7.555 6.071 ( 3.933 -8.004 -3.893) 9.731 ======================= Grid point 866 (172/213) ======================= q-point: ( 0.19 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 2.554 8.039 -2.317) 8.748 2.081 ( 7.330 12.750 1.395) 14.773 2.794 ( 6.765 14.019 -1.653) 15.653 4.164 ( 6.696 13.938 0.576) 15.474 4.385 ( 1.839 1.355 -0.511) 2.341 4.877 ( -0.032 3.647 -1.565) 3.969 5.538 ( 2.141 -0.285 1.764) 2.789 5.712 ( -1.199 -8.471 2.346) 8.871 5.978 ( -2.861 2.068 -3.141) 4.725 ======================= Grid point 867 (173/213) ======================= q-point: ( 0.25 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 3.103 6.948 -0.807) 7.652 2.329 ( 4.665 17.566 1.129) 18.210 3.068 ( 8.939 13.488 -1.018) 16.213 4.301 ( -6.527 16.675 0.180) 17.908 4.457 ( 3.481 1.680 -0.111) 3.866 4.901 ( -0.373 2.085 -0.454) 2.166 5.526 ( -6.258 2.275 0.993) 6.733 5.660 ( 2.410 -0.555 0.142) 2.477 6.005 ( 5.779 -3.069 -1.419) 6.696 ======================= Grid point 868 (174/213) ======================= q-point: ( 0.31 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 2.299 3.324 0.234) 4.049 2.572 ( 1.364 20.775 0.823) 20.836 3.319 ( 6.248 9.902 -0.119) 11.709 4.325 ( -9.952 18.003 -0.050) 20.571 4.500 ( -0.673 2.764 -0.106) 2.847 4.914 ( 1.018 0.002 0.465) 1.119 5.430 ( -9.646 7.468 -0.006) 12.199 5.735 ( 4.267 2.657 -0.664) 5.070 6.074 ( 5.619 -4.453 -0.967) 7.234 ======================= Grid point 869 (175/213) ======================= q-point: ( 0.38 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 1.509 0.260 0.277) 1.556 2.745 ( -5.563 19.900 0.666) 20.674 3.453 ( 1.207 4.904 0.312) 5.060 4.326 ( -11.518 19.458 0.094) 22.611 4.505 ( -1.811 3.483 -0.590) 3.970 4.939 ( 2.411 -1.185 0.847) 2.817 5.359 ( -8.769 10.194 -0.226) 13.448 5.825 ( 2.387 1.935 -1.038) 3.243 6.096 ( 2.013 -3.344 -0.966) 4.021 ======================= Grid point 870 (176/213) ======================= q-point: (-0.56 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 0.456 -1.047 -0.157) 1.152 2.744 ( -14.400 14.554 0.623) 20.484 3.462 ( -4.027 1.624 -0.038) 4.343 4.320 ( -11.590 19.491 0.285) 22.679 4.515 ( -1.397 3.767 -0.882) 4.113 4.959 ( 1.820 -2.386 0.312) 3.017 5.344 ( -5.635 12.111 0.331) 13.361 5.814 ( -3.914 -1.360 -0.742) 4.209 6.102 ( 2.227 -2.992 -1.255) 3.935 ======================= Grid point 871 (177/213) ======================= q-point: (-0.50 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -2.740 -1.636 -0.748) 3.278 2.571 ( -18.441 8.918 0.691) 20.496 3.339 ( -11.050 -1.048 -0.914) 11.137 4.315 ( -10.442 17.641 0.257) 20.501 4.518 ( -2.207 2.063 -0.615) 3.083 4.955 ( 0.663 -2.430 -0.678) 2.609 5.403 ( -2.004 12.672 1.088) 12.876 5.708 ( -5.298 -2.308 0.090) 5.779 6.088 ( 1.255 -6.487 -1.650) 6.810 ======================= Grid point 872 (178/213) ======================= q-point: (-0.44 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -6.976 -2.007 -1.591) 7.432 2.329 ( -17.443 4.579 1.008) 18.062 3.086 ( -15.838 -2.601 -1.681) 16.138 4.303 ( -10.183 14.092 0.026) 17.386 4.461 ( -4.271 -2.617 -0.090) 5.010 4.933 ( -1.173 -1.713 -1.416) 2.512 5.506 ( 0.329 9.276 1.764) 9.448 5.624 ( -0.992 -1.279 1.123) 1.970 6.029 ( 0.599 -7.499 -2.276) 7.860 ======================= Grid point 883 (179/213) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 0.930 3.419 -0.429) 3.569 2.666 ( 9.790 16.707 1.096) 19.395 3.318 ( 5.688 11.131 -0.658) 12.517 4.492 ( 3.091 2.726 -0.101) 4.123 4.527 ( 1.545 5.937 -0.078) 6.135 4.917 ( -1.450 -0.057 -0.232) 1.469 5.629 ( 1.339 5.062 0.229) 5.242 5.658 ( 5.574 1.870 0.397) 5.893 5.974 ( -1.177 0.424 -1.405) 1.882 ======================= Grid point 884 (180/213) ======================= q-point: ( 0.31 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 0.431 0.275 -0.159) 0.535 2.959 ( 3.498 18.470 1.026) 18.826 3.464 ( 2.408 4.324 0.375) 4.963 4.545 ( -0.604 5.066 -0.406) 5.118 4.575 ( -1.879 4.704 -0.133) 5.067 4.900 ( 0.365 -1.139 0.513) 1.302 5.635 ( -8.154 11.600 -0.410) 14.185 5.790 ( 4.809 2.580 -0.535) 5.483 6.001 ( 4.530 -2.660 -0.616) 5.289 ======================= Grid point 885 (181/213) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 0.795 -0.865 -0.328) 1.219 3.090 ( -8.742 14.838 1.008) 17.251 3.500 ( 0.467 -0.277 0.686) 0.875 4.568 ( -4.278 5.967 -0.081) 7.343 4.576 ( -1.195 3.726 -0.726) 3.980 4.905 ( 1.695 -2.017 0.604) 2.702 5.611 ( -8.536 13.655 -0.228) 16.105 5.845 ( -0.521 0.365 -0.716) 0.958 6.034 ( 2.426 -3.464 -0.641) 4.277 ======================= Grid point 887 (182/213) ======================= q-point: (-0.56 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 0.048 -0.904 -0.389) 0.985 2.957 ( -17.753 6.364 1.067) 18.889 3.470 ( -4.653 -0.425 0.142) 4.674 4.538 ( -4.683 3.936 -0.023) 6.117 4.584 ( -2.356 2.842 -0.613) 3.742 4.912 ( 1.497 -1.953 0.185) 2.468 5.621 ( -6.322 13.757 0.195) 15.142 5.780 ( -5.442 -2.333 -0.346) 5.931 6.012 ( 0.460 -5.587 -1.043) 5.702 ======================= Grid point 901 (183/213) ======================= q-point: ( 0.31 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -0.325 -0.429 -0.528) 0.754 3.265 ( 7.000 11.909 1.148) 13.862 3.471 ( -2.130 -3.423 0.899) 4.131 4.609 ( 1.149 2.069 -0.458) 2.411 4.626 ( 0.389 0.647 -0.432) 0.870 4.879 ( -0.603 -0.788 0.543) 1.131 5.779 ( 1.384 1.797 -0.907) 2.442 5.861 ( 3.102 5.180 -0.057) 6.038 5.967 ( -1.176 -1.494 -0.414) 1.946 ======================= Grid point 1084 (184/213) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 0.000 0.000 0.002) 0.002 0.517 ( 0.000 0.000 0.002) 0.002 1.007 ( 0.000 -0.000 0.001) 0.001 2.923 ( 0.000 0.000 0.001) 0.001 2.923 ( 0.000 -0.000 0.001) 0.001 4.455 ( 0.000 -0.000 0.000) 0.000 4.455 ( -0.000 -0.000 0.000) 0.000 5.822 ( 0.000 0.000 0.000) 0.000 6.793 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1086 (185/213) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 17.406 10.050 0.579) 20.107 1.027 ( 2.281 1.317 0.555) 2.691 1.047 ( 32.163 18.570 -0.874) 37.149 2.975 ( 4.613 2.663 -0.104) 5.328 3.701 ( 52.978 30.587 -0.043) 61.173 4.441 ( -1.199 -0.693 0.108) 1.389 4.577 ( 8.566 4.946 -0.142) 9.892 5.802 ( -1.613 -0.931 -0.018) 1.863 6.710 ( -6.887 -3.976 0.141) 7.954 ======================= Grid point 1088 (186/213) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 2.219 1.281 0.394) 2.592 1.149 ( 14.989 8.654 0.659) 17.320 1.736 ( 27.100 15.646 -0.086) 31.293 3.118 ( 7.620 4.400 -0.039) 8.799 4.406 ( -1.690 -0.976 0.045) 1.953 4.706 ( 12.547 7.244 -6.135) 15.734 4.800 ( 29.925 17.277 5.007) 34.916 5.762 ( -1.468 -0.848 -0.080) 1.697 6.513 ( -9.973 -5.758 0.967) 11.557 ======================= Grid point 1090 (187/213) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 1.201 0.693 1.075) 1.755 1.420 ( 9.245 5.337 0.640) 10.694 2.237 ( 17.588 10.155 0.473) 20.315 3.284 ( 6.125 3.536 0.254) 7.077 4.377 ( -0.579 -0.334 -0.282) 0.726 4.762 ( 0.062 0.036 -1.014) 1.016 5.401 ( 17.153 9.904 -1.483) 19.863 5.761 ( 1.978 1.142 -0.390) 2.317 6.286 ( -9.677 -5.587 2.885) 11.541 ======================= Grid point 1092 (188/213) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 2.837 1.638 2.539) 4.145 1.582 ( 5.702 3.292 0.707) 6.622 2.555 ( 11.773 6.797 1.161) 13.644 3.357 ( 0.031 0.018 0.253) 0.255 4.390 ( 1.678 0.969 -0.491) 1.998 4.768 ( 1.132 0.654 1.189) 1.768 5.595 ( 2.825 1.631 -2.671) 4.215 5.798 ( -2.880 -1.663 -3.185) 4.605 6.145 ( -0.544 -0.314 5.246) 5.284 ======================= Grid point 1094 (189/213) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 7.145 4.125 3.981) 9.161 1.698 ( 4.936 2.850 0.837) 5.761 2.805 ( 10.991 6.346 1.557) 12.786 3.294 ( -4.944 -2.855 -0.453) 5.727 4.435 ( 1.731 1.000 -0.177) 2.007 4.822 ( 3.507 2.025 2.790) 4.918 5.562 ( -8.283 -4.782 -2.356) 9.851 5.680 ( -1.555 -0.898 -1.155) 2.135 6.208 ( 3.329 1.922 1.722) 4.212 ======================= Grid point 1096 (190/213) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 7.806 4.507 3.794) 9.780 1.804 ( 4.259 2.459 0.733) 4.973 3.050 ( 10.360 5.982 1.370) 12.041 3.174 ( -4.843 -2.796 -1.074) 5.694 4.449 ( -0.567 -0.327 0.222) 0.691 4.912 ( 4.179 2.413 3.243) 5.814 5.340 ( -9.330 -5.387 -0.825) 10.805 5.697 ( 1.851 1.069 -1.288) 2.496 6.243 ( -0.383 -0.221 -0.070) 0.447 ======================= Grid point 1098 (191/213) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 4.202 2.426 2.177) 5.318 1.873 ( 1.752 1.011 0.302) 2.045 3.103 ( -1.405 -0.811 -0.830) 1.822 3.244 ( 6.312 3.644 0.776) 7.330 4.417 ( -1.828 -1.055 0.284) 2.130 4.996 ( 2.961 1.710 2.356) 4.153 5.178 ( -4.847 -2.798 -0.361) 5.608 5.752 ( 2.750 1.588 -1.049) 3.344 6.200 ( -2.853 -1.647 -0.252) 3.304 ======================= Grid point 1100 (192/213) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 0.001 0.001 0.002) 0.002 1.890 ( -0.000 -0.000 0.001) 0.001 3.093 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.001) 0.001 4.392 ( -0.000 -0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.124 ( -0.000 -0.000 0.001) 0.001 5.792 ( -0.000 -0.000 0.000) 0.000 6.157 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1120 (193/213) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 1.389 2.406 0.001) 2.778 1.082 ( 10.496 18.180 0.001) 20.992 1.546 ( 16.196 28.053 0.000) 32.393 3.090 ( 5.074 8.789 0.000) 10.148 4.416 ( -0.970 -1.681 0.000) 1.941 4.517 ( 25.039 43.368 0.000) 50.077 4.703 ( 3.439 5.958 0.000) 6.879 5.772 ( -1.024 -1.774 0.000) 2.049 6.572 ( -5.544 -9.603 0.000) 11.089 ======================= Grid point 1122 (194/213) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 1.115 1.144 0.418) 1.651 1.394 ( 6.864 14.505 0.317) 16.050 2.046 ( 17.038 15.153 0.152) 22.802 3.292 ( 5.155 13.054 0.107) 14.036 4.382 ( -0.977 -1.427 -0.093) 1.732 4.768 ( 0.299 1.441 -1.058) 1.813 5.207 ( 19.346 18.953 -0.051) 27.083 5.752 ( 0.243 0.270 -0.085) 0.373 6.361 ( -7.806 -9.533 1.098) 12.370 ======================= Grid point 1124 (195/213) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 1.455 1.073 1.404) 2.289 1.597 ( 2.491 11.879 0.392) 12.144 2.407 ( 13.284 7.637 0.729) 15.340 3.472 ( -1.540 15.394 0.428) 15.477 4.370 ( 0.991 -0.357 -0.441) 1.142 4.771 ( -0.272 0.923 0.222) 0.988 5.531 ( 7.167 3.245 -2.134) 8.152 5.803 ( 2.376 2.900 -1.772) 4.147 6.150 ( -5.149 -8.219 3.881) 10.446 ======================= Grid point 1126 (196/213) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 4.857 3.870 2.929) 6.867 1.732 ( 0.573 11.647 0.528) 11.673 2.677 ( 11.549 6.452 1.299) 13.293 3.517 ( -10.851 15.816 0.199) 19.182 4.408 ( 2.629 0.894 -0.406) 2.806 4.798 ( 1.828 2.391 1.943) 3.582 5.595 ( 0.497 -1.580 -2.519) 3.015 5.739 ( -7.827 -3.864 -2.228) 9.008 6.126 ( 6.237 -1.904 3.429) 7.368 ======================= Grid point 1128 (197/213) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 7.501 5.711 3.590) 10.088 1.858 ( 0.072 13.231 0.661) 13.248 2.938 ( 10.966 7.870 1.387) 13.569 3.443 ( -15.830 17.092 -0.558) 23.303 4.450 ( 0.846 0.674 0.076) 1.084 4.872 ( 3.469 2.849 2.930) 5.360 5.451 ( -9.971 -5.717 -1.444) 11.584 5.674 ( 1.310 -0.054 -1.246) 1.808 6.205 ( 4.044 -1.936 0.616) 4.526 ======================= Grid point 1130 (198/213) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 5.752 4.027 2.721) 7.530 1.982 ( -2.326 15.242 0.513) 15.427 3.178 ( 7.744 7.581 0.968) 10.881 3.351 ( -15.328 19.232 -0.860) 24.608 4.443 ( -1.719 -0.090 0.362) 1.759 4.957 ( 3.525 1.876 2.777) 4.864 5.253 ( -7.471 -3.112 -0.625) 8.117 5.719 ( 2.934 1.406 -1.180) 3.461 6.212 ( -0.422 -2.668 -0.206) 2.709 ======================= Grid point 1132 (199/213) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 1.965 1.142 0.988) 2.478 2.058 ( -7.119 16.392 0.160) 17.872 3.306 ( -11.346 19.415 -0.450) 22.492 3.324 ( 0.443 5.537 0.395) 5.569 4.410 ( -1.750 0.458 0.199) 1.819 5.016 ( 1.944 0.199 1.255) 2.322 5.149 ( -3.115 0.045 -0.265) 3.126 5.784 ( 1.969 1.695 -0.599) 2.666 6.162 ( -1.486 -2.042 -0.079) 2.527 ======================= Grid point 1154 (200/213) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.736 1.276 0.001) 1.473 1.654 ( 6.677 11.565 0.001) 13.354 2.316 ( 7.362 12.753 0.000) 14.725 3.584 ( 8.912 15.436 0.000) 17.824 4.357 ( -0.476 -0.824 0.000) 0.952 4.782 ( 0.284 0.492 0.000) 0.568 5.470 ( 4.579 7.931 0.000) 9.158 5.795 ( 2.509 4.346 0.000) 5.018 6.155 ( -6.559 -11.360 0.000) 13.118 ======================= Grid point 1156 (201/213) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 3.043 4.130 1.057) 5.238 1.846 ( 2.387 13.143 0.063) 13.358 2.561 ( 9.860 8.948 0.588) 13.327 3.831 ( -1.409 19.790 0.468) 19.846 4.366 ( 2.365 -0.008 -0.397) 2.398 4.803 ( 0.812 2.437 0.693) 2.660 5.555 ( 2.225 0.117 -1.252) 2.556 5.843 ( -6.509 -0.015 -3.710) 7.491 5.985 ( 3.946 -7.505 4.393) 9.550 ======================= Grid point 1158 (202/213) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 5.892 6.929 2.141) 9.344 2.009 ( 0.466 16.211 0.156) 16.219 2.833 ( 11.400 9.971 1.033) 15.181 3.909 ( -12.695 22.357 0.249) 25.711 4.427 ( 3.206 1.183 -0.177) 3.422 4.856 ( 1.944 3.182 1.852) 4.163 5.544 ( -4.787 -2.856 -1.837) 5.869 5.675 ( -4.174 -2.354 -1.339) 4.976 6.070 ( 8.097 -3.601 1.609) 9.007 ======================= Grid point 1160 (203/213) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 5.692 5.638 2.235) 8.317 2.183 ( -0.572 19.353 0.241) 19.363 3.119 ( 9.719 10.463 0.997) 14.315 3.880 ( -17.318 25.234 -0.386) 30.608 4.467 ( -0.164 1.259 0.365) 1.321 4.921 ( 2.684 1.814 2.316) 3.983 5.371 ( -9.399 -1.607 -1.049) 9.593 5.681 ( 2.831 0.973 -1.158) 3.209 6.146 ( 4.715 -3.813 0.263) 6.070 ======================= Grid point 1162 (204/213) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 3.082 2.000 1.357) 3.916 2.346 ( -4.152 20.829 0.160) 21.240 3.331 ( 4.303 7.719 0.595) 8.857 3.838 ( -17.986 28.042 -0.496) 33.318 4.455 ( -2.275 1.456 0.423) 2.734 4.976 ( 2.690 -0.038 1.752) 3.210 5.237 ( -6.541 1.930 -0.623) 6.848 5.757 ( 3.556 2.501 -0.839) 4.428 6.151 ( 0.358 -3.377 -0.003) 3.396 ======================= Grid point 1164 (205/213) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 0.329 -0.572 0.003) 0.660 2.418 ( -10.832 18.761 0.001) 21.664 3.405 ( -2.173 3.762 0.001) 4.344 3.823 ( -16.997 29.440 0.000) 33.994 4.439 ( -1.465 2.537 0.000) 2.929 5.002 ( 0.959 -1.661 0.000) 1.918 5.190 ( -2.656 4.600 0.000) 5.312 5.811 ( -0.449 0.777 -0.000) 0.897 6.126 ( 0.948 -1.641 0.000) 1.895 ======================= Grid point 1190 (206/213) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 4.444 7.698 0.001) 8.888 2.097 ( 7.287 12.622 0.001) 14.574 2.777 ( 7.705 13.346 0.000) 15.411 4.170 ( 7.602 13.167 0.000) 15.204 4.379 ( 1.151 1.993 0.000) 2.301 4.859 ( 1.701 2.947 0.000) 3.403 5.558 ( 0.279 0.483 0.000) 0.558 5.743 ( -4.682 -8.111 0.000) 9.365 5.939 ( 0.935 1.619 -0.000) 1.870 ======================= Grid point 1192 (207/213) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 4.693 6.659 0.862) 8.192 2.342 ( 4.396 17.539 -0.034) 18.081 3.063 ( 9.881 13.135 0.482) 16.443 4.303 ( -6.911 16.251 0.006) 17.660 4.458 ( 3.974 2.045 0.174) 4.473 4.905 ( 1.150 1.523 0.964) 2.138 5.532 ( -7.452 2.692 -0.551) 7.942 5.649 ( 1.245 -0.330 -1.090) 1.688 5.997 ( 6.492 -3.456 0.682) 7.386 ======================= Grid point 1194 (208/213) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 2.896 2.613 0.949) 4.014 2.580 ( 1.173 20.790 -0.063) 20.823 3.323 ( 6.675 9.827 0.533) 11.892 4.322 ( -9.916 17.935 -0.314) 20.496 4.505 ( -0.899 2.739 0.538) 2.933 4.933 ( 1.796 -0.520 1.269) 2.260 5.423 ( -10.022 7.365 -0.752) 12.459 5.718 ( 4.049 2.796 -0.840) 4.992 6.067 ( 5.312 -4.109 0.344) 6.724 ======================= Grid point 1196 (209/213) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 1.288 -0.527 0.397) 1.447 2.751 ( -5.650 20.067 -0.047) 20.847 3.459 ( 0.950 4.925 0.230) 5.021 4.325 ( -11.198 19.525 -0.171) 22.509 4.502 ( -2.319 3.240 0.268) 3.993 4.956 ( 2.068 -1.857 0.644) 2.853 5.352 ( -8.316 10.376 -0.411) 13.304 5.808 ( 2.462 2.314 -0.356) 3.398 6.087 ( 1.668 -3.083 0.145) 3.508 ======================= Grid point 1224 (210/213) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 1.881 3.259 0.002) 3.762 2.678 ( 9.657 16.727 0.001) 19.314 3.311 ( 6.530 11.312 0.000) 13.061 4.492 ( 1.932 3.344 0.001) 3.862 4.525 ( 2.884 4.999 0.000) 5.771 4.914 ( -0.137 -0.236 0.000) 0.273 5.632 ( 2.164 3.743 0.000) 4.324 5.662 ( 2.079 3.605 0.000) 4.161 5.959 ( 0.079 0.137 0.000) 0.158 ======================= Grid point 1226 (211/213) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 0.658 -0.238 0.215) 0.732 2.969 ( 3.327 18.614 -0.093) 18.909 3.470 ( 2.797 4.492 0.174) 5.295 4.540 ( -0.818 5.329 -0.147) 5.393 4.575 ( -1.728 4.120 0.230) 4.473 4.911 ( 0.891 -1.498 0.367) 1.782 5.627 ( -8.369 11.541 -0.343) 14.261 5.780 ( 4.317 3.159 -0.323) 5.359 5.998 ( 4.679 -2.679 0.299) 5.400 ======================= Grid point 1228 (212/213) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 0.696 -1.207 0.003) 1.393 3.101 ( -8.685 15.044 0.001) 17.371 3.507 ( 0.107 -0.187 0.001) 0.216 4.568 ( -3.654 6.295 0.001) 7.279 4.569 ( -1.871 3.275 -0.000) 3.772 4.912 ( 1.332 -2.307 0.000) 2.664 5.608 ( -7.900 13.684 0.000) 15.801 5.836 ( -0.435 0.753 0.000) 0.870 6.027 ( 1.983 -3.435 0.000) 3.967 ======================= Grid point 1260 (213/213) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 4.63e-04 4.63e-04 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -0.326 -0.565 0.002) 0.652 3.277 ( 6.897 11.944 0.001) 13.793 3.480 ( -1.880 -3.255 0.000) 3.759 4.605 ( 1.138 1.972 0.001) 2.277 4.622 ( 0.376 0.650 0.000) 0.750 4.886 ( -0.460 -0.797 0.000) 0.920 5.768 ( 1.078 1.866 0.000) 2.156 5.860 ( 2.956 5.122 0.000) 5.914 5.962 ( -0.829 -1.437 0.000) 1.659 =================== 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 3/18432 10.0 373.257 373.257 85.915 -0.000 0.000 -0.000 3/18432 20.0 273.627 273.627 39.544 0.000 0.000 -0.000 3/18432 30.0 169.474 169.474 22.880 0.000 0.000 -0.000 3/18432 40.0 110.128 110.128 14.886 0.000 0.000 -0.000 3/18432 50.0 77.843 77.843 10.673 0.000 0.000 -0.000 3/18432 60.0 59.100 59.100 8.234 0.000 0.000 -0.000 3/18432 70.0 47.329 47.329 6.695 0.000 0.000 -0.000 3/18432 80.0 39.408 39.408 5.648 0.000 0.000 -0.000 3/18432 90.0 33.766 33.766 4.894 -0.000 0.000 -0.000 3/18432 100.0 29.561 29.561 4.326 -0.000 0.000 -0.000 3/18432 110.0 26.311 26.311 3.881 -0.000 0.000 -0.000 3/18432 120.0 23.725 23.725 3.522 -0.000 0.000 -0.000 3/18432 130.0 21.617 21.617 3.227 -0.000 0.000 -0.000 3/18432 140.0 19.864 19.864 2.980 -0.000 0.000 -0.000 3/18432 150.0 18.384 18.384 2.769 -0.000 0.000 -0.000 3/18432 160.0 17.115 17.115 2.587 -0.000 0.000 -0.000 3/18432 170.0 16.016 16.016 2.428 -0.000 0.000 -0.000 3/18432 180.0 15.053 15.053 2.287 -0.000 0.000 -0.000 3/18432 190.0 14.203 14.203 2.163 -0.000 0.000 -0.000 3/18432 200.0 13.446 13.446 2.052 -0.000 0.000 -0.000 3/18432 210.0 12.768 12.768 1.952 -0.000 0.000 -0.000 3/18432 220.0 12.156 12.156 1.861 -0.000 0.000 -0.000 3/18432 230.0 11.602 11.602 1.778 -0.000 0.000 -0.000 3/18432 240.0 11.097 11.097 1.703 -0.000 0.000 -0.000 3/18432 250.0 10.635 10.635 1.634 -0.000 0.000 -0.000 3/18432 260.0 10.211 10.211 1.570 -0.000 0.000 -0.000 3/18432 270.0 9.820 9.820 1.511 -0.000 0.000 -0.000 3/18432 280.0 9.458 9.458 1.457 -0.000 0.000 -0.000 3/18432 290.0 9.122 9.122 1.406 -0.000 0.000 -0.000 3/18432 300.0 8.810 8.810 1.359 -0.000 0.000 -0.000 3/18432 310.0 8.518 8.518 1.315 -0.000 0.000 -0.000 3/18432 320.0 8.246 8.246 1.273 -0.000 0.000 -0.000 3/18432 330.0 7.991 7.991 1.234 -0.000 0.000 -0.000 3/18432 340.0 7.751 7.751 1.198 -0.000 0.000 -0.000 3/18432 350.0 7.525 7.525 1.163 -0.000 0.000 -0.000 3/18432 360.0 7.312 7.312 1.131 -0.000 0.000 -0.000 3/18432 370.0 7.112 7.112 1.100 -0.000 0.000 -0.000 3/18432 380.0 6.921 6.921 1.071 -0.000 0.000 -0.000 3/18432 390.0 6.741 6.741 1.044 -0.000 0.000 -0.000 3/18432 400.0 6.570 6.570 1.018 -0.000 0.000 -0.000 3/18432 410.0 6.408 6.408 0.993 -0.000 0.000 -0.000 3/18432 420.0 6.254 6.254 0.969 -0.000 0.000 -0.000 3/18432 430.0 6.107 6.107 0.946 -0.000 0.000 -0.000 3/18432 440.0 5.966 5.966 0.925 -0.000 0.000 -0.000 3/18432 450.0 5.832 5.832 0.904 -0.000 0.000 -0.000 3/18432 460.0 5.704 5.704 0.885 -0.000 0.000 -0.000 3/18432 470.0 5.582 5.582 0.866 -0.000 0.000 -0.000 3/18432 480.0 5.465 5.465 0.848 -0.000 0.000 -0.000 3/18432 490.0 5.352 5.352 0.830 -0.000 0.000 -0.000 3/18432 500.0 5.244 5.244 0.814 -0.000 0.000 -0.000 3/18432 510.0 5.141 5.141 0.798 -0.000 0.000 -0.000 3/18432 520.0 5.041 5.041 0.782 -0.000 0.000 -0.000 3/18432 530.0 4.945 4.945 0.768 -0.000 0.000 -0.000 3/18432 540.0 4.853 4.853 0.753 -0.000 0.000 -0.000 3/18432 550.0 4.764 4.764 0.740 -0.000 0.000 -0.000 3/18432 560.0 4.679 4.679 0.727 -0.000 0.000 -0.000 3/18432 570.0 4.596 4.596 0.714 -0.000 0.000 -0.000 3/18432 580.0 4.517 4.517 0.702 -0.000 0.000 -0.000 3/18432 590.0 4.440 4.440 0.690 -0.000 0.000 -0.000 3/18432 600.0 4.365 4.365 0.678 -0.000 0.000 -0.000 3/18432 610.0 4.293 4.293 0.667 -0.000 0.000 -0.000 3/18432 620.0 4.224 4.224 0.656 -0.000 0.000 -0.000 3/18432 630.0 4.156 4.156 0.646 -0.000 0.000 -0.000 3/18432 640.0 4.091 4.091 0.636 -0.000 0.000 -0.000 3/18432 650.0 4.028 4.028 0.626 -0.000 0.000 -0.000 3/18432 660.0 3.967 3.967 0.617 -0.000 0.000 -0.000 3/18432 670.0 3.907 3.907 0.607 -0.000 0.000 -0.000 3/18432 680.0 3.850 3.850 0.598 -0.000 0.000 -0.000 3/18432 690.0 3.794 3.794 0.590 -0.000 0.000 -0.000 3/18432 700.0 3.739 3.739 0.581 -0.000 0.000 -0.000 3/18432 710.0 3.687 3.687 0.573 -0.000 0.000 -0.000 3/18432 720.0 3.635 3.635 0.565 -0.000 0.000 -0.000 3/18432 730.0 3.585 3.585 0.557 -0.000 0.000 -0.000 3/18432 740.0 3.537 3.537 0.550 -0.000 0.000 -0.000 3/18432 750.0 3.490 3.490 0.543 -0.000 0.000 -0.000 3/18432 760.0 3.443 3.443 0.536 -0.000 0.000 -0.000 3/18432 770.0 3.399 3.399 0.529 -0.000 0.000 -0.000 3/18432 780.0 3.355 3.355 0.522 -0.000 0.000 -0.000 3/18432 790.0 3.312 3.312 0.515 -0.000 0.000 -0.000 3/18432 800.0 3.271 3.271 0.509 -0.000 0.000 -0.000 3/18432 810.0 3.231 3.231 0.502 -0.000 0.000 -0.000 3/18432 820.0 3.191 3.191 0.496 -0.000 0.000 -0.000 3/18432 830.0 3.153 3.153 0.490 -0.000 0.000 -0.000 3/18432 840.0 3.115 3.115 0.485 -0.000 0.000 -0.000 3/18432 850.0 3.078 3.078 0.479 -0.000 0.000 -0.000 3/18432 860.0 3.042 3.042 0.473 -0.000 0.000 -0.000 3/18432 870.0 3.007 3.007 0.468 -0.000 0.000 -0.000 3/18432 880.0 2.973 2.973 0.463 -0.000 0.000 -0.000 3/18432 890.0 2.940 2.940 0.457 -0.000 0.000 -0.000 3/18432 900.0 2.907 2.907 0.452 -0.000 0.000 -0.000 3/18432 910.0 2.875 2.875 0.447 -0.000 0.000 -0.000 3/18432 920.0 2.844 2.844 0.442 -0.000 0.000 -0.000 3/18432 930.0 2.813 2.813 0.438 -0.000 0.000 -0.000 3/18432 940.0 2.783 2.783 0.433 -0.000 0.000 -0.000 3/18432 950.0 2.754 2.754 0.429 -0.000 0.000 -0.000 3/18432 960.0 2.725 2.725 0.424 -0.000 0.000 -0.000 3/18432 970.0 2.697 2.697 0.420 -0.000 0.000 -0.000 3/18432 980.0 2.669 2.669 0.415 -0.000 0.000 -0.000 3/18432 990.0 2.642 2.642 0.411 -0.000 0.000 -0.000 3/18432 1000.0 2.616 2.616 0.407 -0.000 0.000 -0.000 3/18432 Thermal conductivity related properties were written into "kappa-m16168.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:50:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|