----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:12:04]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 576 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 1.910075539659100 1.102782626994699 5.979625749999994 b -1.910075539659096 1.102782626994699 5.979625749999994 c 0.000000000000002 -2.205565253989400 5.979625749999994 Atomic positions (fractional): *1 Cl 0.74642310655208 0.74642310655208 0.74642310655208 35.453 2 Cl 0.25357689344792 0.25357689344792 0.25357689344792 35.453 *3 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.820151079318196 0.000000000000000 0.000000000000000 b -1.910075539659098 3.308347880984099 0.000000000000000 c 0.000000000000000 0.000000000000000 17.938877250000001 Atomic positions (fractional): *1 Cl 0.66666666666667 0.33333333333333 0.07975643988542 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.25357689344792 35.453 > 2 3 Cl 0.33333333333333 0.66666666666667 0.41308977321875 35.453 > 1 4 Cl 0.66666666666667 0.33333333333333 0.58691022678125 35.453 > 2 5 Cl 0.00000000000000 0.00000000000000 0.74642310655208 35.453 > 1 6 Cl 0.33333333333333 0.66666666666667 0.92024356011458 35.453 > 2 *7 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 3 8 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 3 9 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.280604317272784 0.000000000000000 0.000000000000000 b -7.640302158636392 13.233391523936396 0.000000000000000 c 0.000000000000000 0.000000000000000 17.938877250000001 Atomic positions (fractional): *1 Cl 0.16666666666667 0.08333333333333 0.07975643988542 35.453 > 1 2 Cl 0.41666666666667 0.08333333333333 0.07975643988542 35.453 > 1 3 Cl 0.66666666666667 0.08333333333333 0.07975643988542 35.453 > 1 4 Cl 0.91666666666667 0.08333333333333 0.07975643988542 35.453 > 1 5 Cl 0.16666666666667 0.33333333333333 0.07975643988542 35.453 > 1 6 Cl 0.41666666666667 0.33333333333333 0.07975643988542 35.453 > 1 7 Cl 0.66666666666667 0.33333333333333 0.07975643988542 35.453 > 1 8 Cl 0.91666666666667 0.33333333333333 0.07975643988542 35.453 > 1 9 Cl 0.16666666666667 0.58333333333333 0.07975643988542 35.453 > 1 10 Cl 0.41666666666667 0.58333333333333 0.07975643988542 35.453 > 1 11 Cl 0.66666666666667 0.58333333333333 0.07975643988542 35.453 > 1 12 Cl 0.91666666666667 0.58333333333333 0.07975643988542 35.453 > 1 13 Cl 0.16666666666667 0.83333333333333 0.07975643988542 35.453 > 1 14 Cl 0.41666666666667 0.83333333333333 0.07975643988542 35.453 > 1 15 Cl 0.66666666666667 0.83333333333333 0.07975643988542 35.453 > 1 16 Cl 0.91666666666667 0.83333333333333 0.07975643988542 35.453 > 1 17 Cl 0.00000000000000 0.00000000000000 0.25357689344792 35.453 > 2 18 Cl 0.25000000000000 0.00000000000000 0.25357689344792 35.453 > 2 19 Cl 0.50000000000000 0.00000000000000 0.25357689344792 35.453 > 2 20 Cl 0.75000000000000 0.00000000000000 0.25357689344792 35.453 > 2 21 Cl 0.00000000000000 0.25000000000000 0.25357689344792 35.453 > 2 22 Cl 0.25000000000000 0.25000000000000 0.25357689344792 35.453 > 2 23 Cl 0.50000000000000 0.25000000000000 0.25357689344792 35.453 > 2 24 Cl 0.75000000000000 0.25000000000000 0.25357689344792 35.453 > 2 25 Cl 0.00000000000000 0.50000000000000 0.25357689344792 35.453 > 2 26 Cl 0.25000000000000 0.50000000000000 0.25357689344792 35.453 > 2 27 Cl 0.50000000000000 0.50000000000000 0.25357689344792 35.453 > 2 28 Cl 0.75000000000000 0.50000000000000 0.25357689344792 35.453 > 2 29 Cl 0.00000000000000 0.75000000000000 0.25357689344792 35.453 > 2 30 Cl 0.25000000000000 0.75000000000000 0.25357689344792 35.453 > 2 31 Cl 0.50000000000000 0.75000000000000 0.25357689344792 35.453 > 2 32 Cl 0.75000000000000 0.75000000000000 0.25357689344792 35.453 > 2 33 Cl 0.08333333333333 0.16666666666667 0.41308977321875 35.453 > 1 34 Cl 0.33333333333333 0.16666666666667 0.41308977321875 35.453 > 1 35 Cl 0.58333333333333 0.16666666666667 0.41308977321875 35.453 > 1 36 Cl 0.83333333333333 0.16666666666667 0.41308977321875 35.453 > 1 37 Cl 0.08333333333333 0.41666666666667 0.41308977321875 35.453 > 1 38 Cl 0.33333333333333 0.41666666666667 0.41308977321875 35.453 > 1 39 Cl 0.58333333333333 0.41666666666667 0.41308977321875 35.453 > 1 40 Cl 0.83333333333333 0.41666666666667 0.41308977321875 35.453 > 1 41 Cl 0.08333333333333 0.66666666666667 0.41308977321875 35.453 > 1 42 Cl 0.33333333333333 0.66666666666667 0.41308977321875 35.453 > 1 43 Cl 0.58333333333333 0.66666666666667 0.41308977321875 35.453 > 1 44 Cl 0.83333333333333 0.66666666666667 0.41308977321875 35.453 > 1 45 Cl 0.08333333333333 0.91666666666667 0.41308977321875 35.453 > 1 46 Cl 0.33333333333333 0.91666666666667 0.41308977321875 35.453 > 1 47 Cl 0.58333333333333 0.91666666666667 0.41308977321875 35.453 > 1 48 Cl 0.83333333333333 0.91666666666667 0.41308977321875 35.453 > 1 49 Cl 0.16666666666667 0.08333333333333 0.58691022678125 35.453 > 2 50 Cl 0.41666666666667 0.08333333333333 0.58691022678125 35.453 > 2 51 Cl 0.66666666666667 0.08333333333333 0.58691022678125 35.453 > 2 52 Cl 0.91666666666667 0.08333333333333 0.58691022678125 35.453 > 2 53 Cl 0.16666666666667 0.33333333333333 0.58691022678125 35.453 > 2 54 Cl 0.41666666666667 0.33333333333333 0.58691022678125 35.453 > 2 55 Cl 0.66666666666667 0.33333333333333 0.58691022678125 35.453 > 2 56 Cl 0.91666666666667 0.33333333333333 0.58691022678125 35.453 > 2 57 Cl 0.16666666666667 0.58333333333333 0.58691022678125 35.453 > 2 58 Cl 0.41666666666667 0.58333333333333 0.58691022678125 35.453 > 2 59 Cl 0.66666666666667 0.58333333333333 0.58691022678125 35.453 > 2 60 Cl 0.91666666666667 0.58333333333333 0.58691022678125 35.453 > 2 61 Cl 0.16666666666667 0.83333333333333 0.58691022678125 35.453 > 2 62 Cl 0.41666666666667 0.83333333333333 0.58691022678125 35.453 > 2 63 Cl 0.66666666666667 0.83333333333333 0.58691022678125 35.453 > 2 64 Cl 0.91666666666667 0.83333333333333 0.58691022678125 35.453 > 2 65 Cl 0.00000000000000 0.00000000000000 0.74642310655208 35.453 > 1 66 Cl 0.25000000000000 0.00000000000000 0.74642310655208 35.453 > 1 67 Cl 0.50000000000000 0.00000000000000 0.74642310655208 35.453 > 1 68 Cl 0.75000000000000 0.00000000000000 0.74642310655208 35.453 > 1 69 Cl 0.00000000000000 0.25000000000000 0.74642310655208 35.453 > 1 70 Cl 0.25000000000000 0.25000000000000 0.74642310655208 35.453 > 1 71 Cl 0.50000000000000 0.25000000000000 0.74642310655208 35.453 > 1 72 Cl 0.75000000000000 0.25000000000000 0.74642310655208 35.453 > 1 73 Cl 0.00000000000000 0.50000000000000 0.74642310655208 35.453 > 1 74 Cl 0.25000000000000 0.50000000000000 0.74642310655208 35.453 > 1 75 Cl 0.50000000000000 0.50000000000000 0.74642310655208 35.453 > 1 76 Cl 0.75000000000000 0.50000000000000 0.74642310655208 35.453 > 1 77 Cl 0.00000000000000 0.75000000000000 0.74642310655208 35.453 > 1 78 Cl 0.25000000000000 0.75000000000000 0.74642310655208 35.453 > 1 79 Cl 0.50000000000000 0.75000000000000 0.74642310655208 35.453 > 1 80 Cl 0.75000000000000 0.75000000000000 0.74642310655208 35.453 > 1 81 Cl 0.08333333333333 0.16666666666667 0.92024356011458 35.453 > 2 82 Cl 0.33333333333333 0.16666666666667 0.92024356011458 35.453 > 2 83 Cl 0.58333333333333 0.16666666666667 0.92024356011458 35.453 > 2 84 Cl 0.83333333333333 0.16666666666667 0.92024356011458 35.453 > 2 85 Cl 0.08333333333333 0.41666666666667 0.92024356011458 35.453 > 2 86 Cl 0.33333333333333 0.41666666666667 0.92024356011458 35.453 > 2 87 Cl 0.58333333333333 0.41666666666667 0.92024356011458 35.453 > 2 88 Cl 0.83333333333333 0.41666666666667 0.92024356011458 35.453 > 2 89 Cl 0.08333333333333 0.66666666666667 0.92024356011458 35.453 > 2 90 Cl 0.33333333333333 0.66666666666667 0.92024356011458 35.453 > 2 91 Cl 0.58333333333333 0.66666666666667 0.92024356011458 35.453 > 2 92 Cl 0.83333333333333 0.66666666666667 0.92024356011458 35.453 > 2 93 Cl 0.08333333333333 0.91666666666667 0.92024356011458 35.453 > 2 94 Cl 0.33333333333333 0.91666666666667 0.92024356011458 35.453 > 2 95 Cl 0.58333333333333 0.91666666666667 0.92024356011458 35.453 > 2 96 Cl 0.83333333333333 0.91666666666667 0.92024356011458 35.453 > 2 *97 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 3 98 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 3 99 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 3 100 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 3 101 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 3 102 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 3 103 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 3 104 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 3 105 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 3 106 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 3 107 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 3 108 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 3 109 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 3 110 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 3 111 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 3 112 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 3 113 Cd 0.16666666666667 0.08333333333333 0.33333333333333 112.411 > 3 114 Cd 0.41666666666667 0.08333333333333 0.33333333333333 112.411 > 3 115 Cd 0.66666666666667 0.08333333333333 0.33333333333333 112.411 > 3 116 Cd 0.91666666666667 0.08333333333333 0.33333333333333 112.411 > 3 117 Cd 0.16666666666667 0.33333333333333 0.33333333333333 112.411 > 3 118 Cd 0.41666666666667 0.33333333333333 0.33333333333333 112.411 > 3 119 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 3 120 Cd 0.91666666666667 0.33333333333333 0.33333333333333 112.411 > 3 121 Cd 0.16666666666667 0.58333333333333 0.33333333333333 112.411 > 3 122 Cd 0.41666666666667 0.58333333333333 0.33333333333333 112.411 > 3 123 Cd 0.66666666666667 0.58333333333333 0.33333333333333 112.411 > 3 124 Cd 0.91666666666667 0.58333333333333 0.33333333333333 112.411 > 3 125 Cd 0.16666666666667 0.83333333333333 0.33333333333333 112.411 > 3 126 Cd 0.41666666666667 0.83333333333333 0.33333333333333 112.411 > 3 127 Cd 0.66666666666667 0.83333333333333 0.33333333333333 112.411 > 3 128 Cd 0.91666666666667 0.83333333333333 0.33333333333333 112.411 > 3 129 Cd 0.08333333333333 0.16666666666667 0.66666666666667 112.411 > 3 130 Cd 0.33333333333333 0.16666666666667 0.66666666666667 112.411 > 3 131 Cd 0.58333333333333 0.16666666666667 0.66666666666667 112.411 > 3 132 Cd 0.83333333333333 0.16666666666667 0.66666666666667 112.411 > 3 133 Cd 0.08333333333333 0.41666666666667 0.66666666666667 112.411 > 3 134 Cd 0.33333333333333 0.41666666666667 0.66666666666667 112.411 > 3 135 Cd 0.58333333333333 0.41666666666667 0.66666666666667 112.411 > 3 136 Cd 0.83333333333333 0.41666666666667 0.66666666666667 112.411 > 3 137 Cd 0.08333333333333 0.66666666666667 0.66666666666667 112.411 > 3 138 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 3 139 Cd 0.58333333333333 0.66666666666667 0.66666666666667 112.411 > 3 140 Cd 0.83333333333333 0.66666666666667 0.66666666666667 112.411 > 3 141 Cd 0.08333333333333 0.91666666666667 0.66666666666667 112.411 > 3 142 Cd 0.33333333333333 0.91666666666667 0.66666666666667 112.411 > 3 143 Cd 0.58333333333333 0.91666666666667 0.66666666666667 112.411 > 3 144 Cd 0.83333333333333 0.91666666666667 0.66666666666667 112.411 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6777091 0.0000000 0.0000000 0.0000000 3.6777091 0.0000000 0.0000000 0.0000000 2.9668740 -------------------------- Born effective charges -------------------------- 1 Cl -1.3148057 0.0000000 0.0000000 0.0000000 -1.3148057 0.0000000 0.0000000 0.0000000 -0.7424561 2 Cl -1.3148057 0.0000000 0.0000000 0.0000000 -1.3148057 0.0000000 0.0000000 0.0000000 -0.7424561 3 Cd 2.6296114 -0.0000000 0.0000000 0.0000000 2.6296114 0.0000000 0.0000000 0.0000000 1.4849121 ---------------------------------------------------------------------------- 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: 2862/2862 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 152 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (215, 211), data: False |-- (48, 46), data: True |-- (68, 68), data: True |-- (99, 97), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.012 Solver_block: 80 / 80 - Time: 0.117 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.130 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 2862/2862 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 152 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (215, 211), data: False |-- (48, 46), data: True |-- (68, 68), data: True |-- (99, 97), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:12:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:12:08]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 1.910075539659100 1.102782626994699 5.979625749999994 b -1.910075539659096 1.102782626994699 5.979625749999994 c 0.000000000000002 -2.205565253989400 5.979625749999994 Atomic positions (fractional): 1 Cl 0.74642310655208 0.74642310655208 0.74642310655208 35.453 2 Cl 0.25357689344792 0.25357689344792 0.25357689344792 35.453 3 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.280604317272784 0.000000000000000 0.000000000000000 b -7.640302158636392 13.233391523936396 0.000000000000000 c 0.000000000000000 0.000000000000000 17.938877250000001 Atomic positions (fractional): 1 Cl 0.16666666666667 0.08333333333333 0.07975643988542 35.453 > 1 2 Cl 0.41666666666667 0.08333333333333 0.07975643988542 35.453 > 1 3 Cl 0.66666666666667 0.08333333333333 0.07975643988542 35.453 > 1 4 Cl 0.91666666666667 0.08333333333333 0.07975643988542 35.453 > 1 5 Cl 0.16666666666667 0.33333333333333 0.07975643988542 35.453 > 1 6 Cl 0.41666666666667 0.33333333333333 0.07975643988542 35.453 > 1 7 Cl 0.66666666666667 0.33333333333333 0.07975643988542 35.453 > 1 8 Cl 0.91666666666667 0.33333333333333 0.07975643988542 35.453 > 1 9 Cl 0.16666666666667 0.58333333333333 0.07975643988542 35.453 > 1 10 Cl 0.41666666666667 0.58333333333333 0.07975643988542 35.453 > 1 11 Cl 0.66666666666667 0.58333333333333 0.07975643988542 35.453 > 1 12 Cl 0.91666666666667 0.58333333333333 0.07975643988542 35.453 > 1 13 Cl 0.16666666666667 0.83333333333333 0.07975643988542 35.453 > 1 14 Cl 0.41666666666667 0.83333333333333 0.07975643988542 35.453 > 1 15 Cl 0.66666666666667 0.83333333333333 0.07975643988542 35.453 > 1 16 Cl 0.91666666666667 0.83333333333333 0.07975643988542 35.453 > 1 17 Cl 0.00000000000000 0.00000000000000 0.25357689344792 35.453 > 17 18 Cl 0.25000000000000 0.00000000000000 0.25357689344792 35.453 > 17 19 Cl 0.50000000000000 0.00000000000000 0.25357689344792 35.453 > 17 20 Cl 0.75000000000000 0.00000000000000 0.25357689344792 35.453 > 17 21 Cl 0.00000000000000 0.25000000000000 0.25357689344792 35.453 > 17 22 Cl 0.25000000000000 0.25000000000000 0.25357689344792 35.453 > 17 23 Cl 0.50000000000000 0.25000000000000 0.25357689344792 35.453 > 17 24 Cl 0.75000000000000 0.25000000000000 0.25357689344792 35.453 > 17 25 Cl 0.00000000000000 0.50000000000000 0.25357689344792 35.453 > 17 26 Cl 0.25000000000000 0.50000000000000 0.25357689344792 35.453 > 17 27 Cl 0.50000000000000 0.50000000000000 0.25357689344792 35.453 > 17 28 Cl 0.75000000000000 0.50000000000000 0.25357689344792 35.453 > 17 29 Cl 0.00000000000000 0.75000000000000 0.25357689344792 35.453 > 17 30 Cl 0.25000000000000 0.75000000000000 0.25357689344792 35.453 > 17 31 Cl 0.50000000000000 0.75000000000000 0.25357689344792 35.453 > 17 32 Cl 0.75000000000000 0.75000000000000 0.25357689344792 35.453 > 17 33 Cl 0.08333333333333 0.16666666666667 0.41308977321875 35.453 > 1 34 Cl 0.33333333333333 0.16666666666667 0.41308977321875 35.453 > 1 35 Cl 0.58333333333333 0.16666666666667 0.41308977321875 35.453 > 1 36 Cl 0.83333333333333 0.16666666666667 0.41308977321875 35.453 > 1 37 Cl 0.08333333333333 0.41666666666667 0.41308977321875 35.453 > 1 38 Cl 0.33333333333333 0.41666666666667 0.41308977321875 35.453 > 1 39 Cl 0.58333333333333 0.41666666666667 0.41308977321875 35.453 > 1 40 Cl 0.83333333333333 0.41666666666667 0.41308977321875 35.453 > 1 41 Cl 0.08333333333333 0.66666666666667 0.41308977321875 35.453 > 1 42 Cl 0.33333333333333 0.66666666666667 0.41308977321875 35.453 > 1 43 Cl 0.58333333333333 0.66666666666667 0.41308977321875 35.453 > 1 44 Cl 0.83333333333333 0.66666666666667 0.41308977321875 35.453 > 1 45 Cl 0.08333333333333 0.91666666666667 0.41308977321875 35.453 > 1 46 Cl 0.33333333333333 0.91666666666667 0.41308977321875 35.453 > 1 47 Cl 0.58333333333333 0.91666666666667 0.41308977321875 35.453 > 1 48 Cl 0.83333333333333 0.91666666666667 0.41308977321875 35.453 > 1 49 Cl 0.16666666666667 0.08333333333333 0.58691022678125 35.453 > 17 50 Cl 0.41666666666667 0.08333333333333 0.58691022678125 35.453 > 17 51 Cl 0.66666666666667 0.08333333333333 0.58691022678125 35.453 > 17 52 Cl 0.91666666666667 0.08333333333333 0.58691022678125 35.453 > 17 53 Cl 0.16666666666667 0.33333333333333 0.58691022678125 35.453 > 17 54 Cl 0.41666666666667 0.33333333333333 0.58691022678125 35.453 > 17 55 Cl 0.66666666666667 0.33333333333333 0.58691022678125 35.453 > 17 56 Cl 0.91666666666667 0.33333333333333 0.58691022678125 35.453 > 17 57 Cl 0.16666666666667 0.58333333333333 0.58691022678125 35.453 > 17 58 Cl 0.41666666666667 0.58333333333333 0.58691022678125 35.453 > 17 59 Cl 0.66666666666667 0.58333333333333 0.58691022678125 35.453 > 17 60 Cl 0.91666666666667 0.58333333333333 0.58691022678125 35.453 > 17 61 Cl 0.16666666666667 0.83333333333333 0.58691022678125 35.453 > 17 62 Cl 0.41666666666667 0.83333333333333 0.58691022678125 35.453 > 17 63 Cl 0.66666666666667 0.83333333333333 0.58691022678125 35.453 > 17 64 Cl 0.91666666666667 0.83333333333333 0.58691022678125 35.453 > 17 65 Cl 0.00000000000000 0.00000000000000 0.74642310655208 35.453 > 1 66 Cl 0.25000000000000 0.00000000000000 0.74642310655208 35.453 > 1 67 Cl 0.50000000000000 0.00000000000000 0.74642310655208 35.453 > 1 68 Cl 0.75000000000000 0.00000000000000 0.74642310655208 35.453 > 1 69 Cl 0.00000000000000 0.25000000000000 0.74642310655208 35.453 > 1 70 Cl 0.25000000000000 0.25000000000000 0.74642310655208 35.453 > 1 71 Cl 0.50000000000000 0.25000000000000 0.74642310655208 35.453 > 1 72 Cl 0.75000000000000 0.25000000000000 0.74642310655208 35.453 > 1 73 Cl 0.00000000000000 0.50000000000000 0.74642310655208 35.453 > 1 74 Cl 0.25000000000000 0.50000000000000 0.74642310655208 35.453 > 1 75 Cl 0.50000000000000 0.50000000000000 0.74642310655208 35.453 > 1 76 Cl 0.75000000000000 0.50000000000000 0.74642310655208 35.453 > 1 77 Cl 0.00000000000000 0.75000000000000 0.74642310655208 35.453 > 1 78 Cl 0.25000000000000 0.75000000000000 0.74642310655208 35.453 > 1 79 Cl 0.50000000000000 0.75000000000000 0.74642310655208 35.453 > 1 80 Cl 0.75000000000000 0.75000000000000 0.74642310655208 35.453 > 1 81 Cl 0.08333333333333 0.16666666666667 0.92024356011458 35.453 > 17 82 Cl 0.33333333333333 0.16666666666667 0.92024356011458 35.453 > 17 83 Cl 0.58333333333333 0.16666666666667 0.92024356011458 35.453 > 17 84 Cl 0.83333333333333 0.16666666666667 0.92024356011458 35.453 > 17 85 Cl 0.08333333333333 0.41666666666667 0.92024356011458 35.453 > 17 86 Cl 0.33333333333333 0.41666666666667 0.92024356011458 35.453 > 17 87 Cl 0.58333333333333 0.41666666666667 0.92024356011458 35.453 > 17 88 Cl 0.83333333333333 0.41666666666667 0.92024356011458 35.453 > 17 89 Cl 0.08333333333333 0.66666666666667 0.92024356011458 35.453 > 17 90 Cl 0.33333333333333 0.66666666666667 0.92024356011458 35.453 > 17 91 Cl 0.58333333333333 0.66666666666667 0.92024356011458 35.453 > 17 92 Cl 0.83333333333333 0.66666666666667 0.92024356011458 35.453 > 17 93 Cl 0.08333333333333 0.91666666666667 0.92024356011458 35.453 > 17 94 Cl 0.33333333333333 0.91666666666667 0.92024356011458 35.453 > 17 95 Cl 0.58333333333333 0.91666666666667 0.92024356011458 35.453 > 17 96 Cl 0.83333333333333 0.91666666666667 0.92024356011458 35.453 > 17 97 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 97 98 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 97 99 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 97 100 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 97 101 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 97 102 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 97 103 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 97 104 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 97 105 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 97 106 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 97 107 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 97 108 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 97 109 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 97 110 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 97 111 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 97 112 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 97 113 Cd 0.16666666666667 0.08333333333333 0.33333333333333 112.411 > 97 114 Cd 0.41666666666667 0.08333333333333 0.33333333333333 112.411 > 97 115 Cd 0.66666666666667 0.08333333333333 0.33333333333333 112.411 > 97 116 Cd 0.91666666666667 0.08333333333333 0.33333333333333 112.411 > 97 117 Cd 0.16666666666667 0.33333333333333 0.33333333333333 112.411 > 97 118 Cd 0.41666666666667 0.33333333333333 0.33333333333333 112.411 > 97 119 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 97 120 Cd 0.91666666666667 0.33333333333333 0.33333333333333 112.411 > 97 121 Cd 0.16666666666667 0.58333333333333 0.33333333333333 112.411 > 97 122 Cd 0.41666666666667 0.58333333333333 0.33333333333333 112.411 > 97 123 Cd 0.66666666666667 0.58333333333333 0.33333333333333 112.411 > 97 124 Cd 0.91666666666667 0.58333333333333 0.33333333333333 112.411 > 97 125 Cd 0.16666666666667 0.83333333333333 0.33333333333333 112.411 > 97 126 Cd 0.41666666666667 0.83333333333333 0.33333333333333 112.411 > 97 127 Cd 0.66666666666667 0.83333333333333 0.33333333333333 112.411 > 97 128 Cd 0.91666666666667 0.83333333333333 0.33333333333333 112.411 > 97 129 Cd 0.08333333333333 0.16666666666667 0.66666666666667 112.411 > 97 130 Cd 0.33333333333333 0.16666666666667 0.66666666666667 112.411 > 97 131 Cd 0.58333333333333 0.16666666666667 0.66666666666667 112.411 > 97 132 Cd 0.83333333333333 0.16666666666667 0.66666666666667 112.411 > 97 133 Cd 0.08333333333333 0.41666666666667 0.66666666666667 112.411 > 97 134 Cd 0.33333333333333 0.41666666666667 0.66666666666667 112.411 > 97 135 Cd 0.58333333333333 0.41666666666667 0.66666666666667 112.411 > 97 136 Cd 0.83333333333333 0.41666666666667 0.66666666666667 112.411 > 97 137 Cd 0.08333333333333 0.66666666666667 0.66666666666667 112.411 > 97 138 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 97 139 Cd 0.58333333333333 0.66666666666667 0.66666666666667 112.411 > 97 140 Cd 0.83333333333333 0.66666666666667 0.66666666666667 112.411 > 97 141 Cd 0.08333333333333 0.91666666666667 0.66666666666667 112.411 > 97 142 Cd 0.33333333333333 0.91666666666667 0.66666666666667 112.411 > 97 143 Cd 0.58333333333333 0.91666666666667 0.66666666666667 112.411 > 97 144 Cd 0.83333333333333 0.91666666666667 0.66666666666667 112.411 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6777091 0.0000000 0.0000000 0.0000000 3.6777091 0.0000000 0.0000000 0.0000000 2.9668740 -------------------------- Born effective charges -------------------------- 1 Cl -1.3148057 0.0000000 0.0000000 0.0000000 -1.3148057 0.0000000 0.0000000 0.0000000 -0.7424561 2 Cl -1.3148057 0.0000000 0.0000000 0.0000000 -1.3148057 0.0000000 0.0000000 0.0000000 -0.7424561 3 Cd 2.6296114 -0.0000000 0.0000000 0.0000000 2.6296114 0.0000000 0.0000000 0.0000000 1.4849121 ---------------------------------------------------------------------------- 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000006 (zzz) 0.00000006 (zzz) 0.00000006 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:12:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:12:12]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 1.910075539659100 1.102782626994699 5.979625749999994 b -1.910075539659096 1.102782626994699 5.979625749999994 c 0.000000000000002 -2.205565253989400 5.979625749999994 Atomic positions (fractional): 1 Cl 0.74642310655208 0.74642310655208 0.74642310655208 35.453 2 Cl 0.25357689344792 0.25357689344792 0.25357689344792 35.453 3 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.280604317272784 0.000000000000000 0.000000000000000 b -7.640302158636392 13.233391523936396 0.000000000000000 c 0.000000000000000 0.000000000000000 17.938877250000001 Atomic positions (fractional): 1 Cl 0.16666666666667 0.08333333333333 0.07975643988542 35.453 > 1 2 Cl 0.41666666666667 0.08333333333333 0.07975643988542 35.453 > 1 3 Cl 0.66666666666667 0.08333333333333 0.07975643988542 35.453 > 1 4 Cl 0.91666666666667 0.08333333333333 0.07975643988542 35.453 > 1 5 Cl 0.16666666666667 0.33333333333333 0.07975643988542 35.453 > 1 6 Cl 0.41666666666667 0.33333333333333 0.07975643988542 35.453 > 1 7 Cl 0.66666666666667 0.33333333333333 0.07975643988542 35.453 > 1 8 Cl 0.91666666666667 0.33333333333333 0.07975643988542 35.453 > 1 9 Cl 0.16666666666667 0.58333333333333 0.07975643988542 35.453 > 1 10 Cl 0.41666666666667 0.58333333333333 0.07975643988542 35.453 > 1 11 Cl 0.66666666666667 0.58333333333333 0.07975643988542 35.453 > 1 12 Cl 0.91666666666667 0.58333333333333 0.07975643988542 35.453 > 1 13 Cl 0.16666666666667 0.83333333333333 0.07975643988542 35.453 > 1 14 Cl 0.41666666666667 0.83333333333333 0.07975643988542 35.453 > 1 15 Cl 0.66666666666667 0.83333333333333 0.07975643988542 35.453 > 1 16 Cl 0.91666666666667 0.83333333333333 0.07975643988542 35.453 > 1 17 Cl 0.00000000000000 0.00000000000000 0.25357689344792 35.453 > 17 18 Cl 0.25000000000000 0.00000000000000 0.25357689344792 35.453 > 17 19 Cl 0.50000000000000 0.00000000000000 0.25357689344792 35.453 > 17 20 Cl 0.75000000000000 0.00000000000000 0.25357689344792 35.453 > 17 21 Cl 0.00000000000000 0.25000000000000 0.25357689344792 35.453 > 17 22 Cl 0.25000000000000 0.25000000000000 0.25357689344792 35.453 > 17 23 Cl 0.50000000000000 0.25000000000000 0.25357689344792 35.453 > 17 24 Cl 0.75000000000000 0.25000000000000 0.25357689344792 35.453 > 17 25 Cl 0.00000000000000 0.50000000000000 0.25357689344792 35.453 > 17 26 Cl 0.25000000000000 0.50000000000000 0.25357689344792 35.453 > 17 27 Cl 0.50000000000000 0.50000000000000 0.25357689344792 35.453 > 17 28 Cl 0.75000000000000 0.50000000000000 0.25357689344792 35.453 > 17 29 Cl 0.00000000000000 0.75000000000000 0.25357689344792 35.453 > 17 30 Cl 0.25000000000000 0.75000000000000 0.25357689344792 35.453 > 17 31 Cl 0.50000000000000 0.75000000000000 0.25357689344792 35.453 > 17 32 Cl 0.75000000000000 0.75000000000000 0.25357689344792 35.453 > 17 33 Cl 0.08333333333333 0.16666666666667 0.41308977321875 35.453 > 1 34 Cl 0.33333333333333 0.16666666666667 0.41308977321875 35.453 > 1 35 Cl 0.58333333333333 0.16666666666667 0.41308977321875 35.453 > 1 36 Cl 0.83333333333333 0.16666666666667 0.41308977321875 35.453 > 1 37 Cl 0.08333333333333 0.41666666666667 0.41308977321875 35.453 > 1 38 Cl 0.33333333333333 0.41666666666667 0.41308977321875 35.453 > 1 39 Cl 0.58333333333333 0.41666666666667 0.41308977321875 35.453 > 1 40 Cl 0.83333333333333 0.41666666666667 0.41308977321875 35.453 > 1 41 Cl 0.08333333333333 0.66666666666667 0.41308977321875 35.453 > 1 42 Cl 0.33333333333333 0.66666666666667 0.41308977321875 35.453 > 1 43 Cl 0.58333333333333 0.66666666666667 0.41308977321875 35.453 > 1 44 Cl 0.83333333333333 0.66666666666667 0.41308977321875 35.453 > 1 45 Cl 0.08333333333333 0.91666666666667 0.41308977321875 35.453 > 1 46 Cl 0.33333333333333 0.91666666666667 0.41308977321875 35.453 > 1 47 Cl 0.58333333333333 0.91666666666667 0.41308977321875 35.453 > 1 48 Cl 0.83333333333333 0.91666666666667 0.41308977321875 35.453 > 1 49 Cl 0.16666666666667 0.08333333333333 0.58691022678125 35.453 > 17 50 Cl 0.41666666666667 0.08333333333333 0.58691022678125 35.453 > 17 51 Cl 0.66666666666667 0.08333333333333 0.58691022678125 35.453 > 17 52 Cl 0.91666666666667 0.08333333333333 0.58691022678125 35.453 > 17 53 Cl 0.16666666666667 0.33333333333333 0.58691022678125 35.453 > 17 54 Cl 0.41666666666667 0.33333333333333 0.58691022678125 35.453 > 17 55 Cl 0.66666666666667 0.33333333333333 0.58691022678125 35.453 > 17 56 Cl 0.91666666666667 0.33333333333333 0.58691022678125 35.453 > 17 57 Cl 0.16666666666667 0.58333333333333 0.58691022678125 35.453 > 17 58 Cl 0.41666666666667 0.58333333333333 0.58691022678125 35.453 > 17 59 Cl 0.66666666666667 0.58333333333333 0.58691022678125 35.453 > 17 60 Cl 0.91666666666667 0.58333333333333 0.58691022678125 35.453 > 17 61 Cl 0.16666666666667 0.83333333333333 0.58691022678125 35.453 > 17 62 Cl 0.41666666666667 0.83333333333333 0.58691022678125 35.453 > 17 63 Cl 0.66666666666667 0.83333333333333 0.58691022678125 35.453 > 17 64 Cl 0.91666666666667 0.83333333333333 0.58691022678125 35.453 > 17 65 Cl 0.00000000000000 0.00000000000000 0.74642310655208 35.453 > 1 66 Cl 0.25000000000000 0.00000000000000 0.74642310655208 35.453 > 1 67 Cl 0.50000000000000 0.00000000000000 0.74642310655208 35.453 > 1 68 Cl 0.75000000000000 0.00000000000000 0.74642310655208 35.453 > 1 69 Cl 0.00000000000000 0.25000000000000 0.74642310655208 35.453 > 1 70 Cl 0.25000000000000 0.25000000000000 0.74642310655208 35.453 > 1 71 Cl 0.50000000000000 0.25000000000000 0.74642310655208 35.453 > 1 72 Cl 0.75000000000000 0.25000000000000 0.74642310655208 35.453 > 1 73 Cl 0.00000000000000 0.50000000000000 0.74642310655208 35.453 > 1 74 Cl 0.25000000000000 0.50000000000000 0.74642310655208 35.453 > 1 75 Cl 0.50000000000000 0.50000000000000 0.74642310655208 35.453 > 1 76 Cl 0.75000000000000 0.50000000000000 0.74642310655208 35.453 > 1 77 Cl 0.00000000000000 0.75000000000000 0.74642310655208 35.453 > 1 78 Cl 0.25000000000000 0.75000000000000 0.74642310655208 35.453 > 1 79 Cl 0.50000000000000 0.75000000000000 0.74642310655208 35.453 > 1 80 Cl 0.75000000000000 0.75000000000000 0.74642310655208 35.453 > 1 81 Cl 0.08333333333333 0.16666666666667 0.92024356011458 35.453 > 17 82 Cl 0.33333333333333 0.16666666666667 0.92024356011458 35.453 > 17 83 Cl 0.58333333333333 0.16666666666667 0.92024356011458 35.453 > 17 84 Cl 0.83333333333333 0.16666666666667 0.92024356011458 35.453 > 17 85 Cl 0.08333333333333 0.41666666666667 0.92024356011458 35.453 > 17 86 Cl 0.33333333333333 0.41666666666667 0.92024356011458 35.453 > 17 87 Cl 0.58333333333333 0.41666666666667 0.92024356011458 35.453 > 17 88 Cl 0.83333333333333 0.41666666666667 0.92024356011458 35.453 > 17 89 Cl 0.08333333333333 0.66666666666667 0.92024356011458 35.453 > 17 90 Cl 0.33333333333333 0.66666666666667 0.92024356011458 35.453 > 17 91 Cl 0.58333333333333 0.66666666666667 0.92024356011458 35.453 > 17 92 Cl 0.83333333333333 0.66666666666667 0.92024356011458 35.453 > 17 93 Cl 0.08333333333333 0.91666666666667 0.92024356011458 35.453 > 17 94 Cl 0.33333333333333 0.91666666666667 0.92024356011458 35.453 > 17 95 Cl 0.58333333333333 0.91666666666667 0.92024356011458 35.453 > 17 96 Cl 0.83333333333333 0.91666666666667 0.92024356011458 35.453 > 17 97 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 97 98 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 97 99 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 97 100 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 97 101 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 97 102 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 97 103 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 97 104 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 97 105 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 97 106 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 97 107 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 97 108 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 97 109 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 97 110 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 97 111 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 97 112 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 97 113 Cd 0.16666666666667 0.08333333333333 0.33333333333333 112.411 > 97 114 Cd 0.41666666666667 0.08333333333333 0.33333333333333 112.411 > 97 115 Cd 0.66666666666667 0.08333333333333 0.33333333333333 112.411 > 97 116 Cd 0.91666666666667 0.08333333333333 0.33333333333333 112.411 > 97 117 Cd 0.16666666666667 0.33333333333333 0.33333333333333 112.411 > 97 118 Cd 0.41666666666667 0.33333333333333 0.33333333333333 112.411 > 97 119 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 97 120 Cd 0.91666666666667 0.33333333333333 0.33333333333333 112.411 > 97 121 Cd 0.16666666666667 0.58333333333333 0.33333333333333 112.411 > 97 122 Cd 0.41666666666667 0.58333333333333 0.33333333333333 112.411 > 97 123 Cd 0.66666666666667 0.58333333333333 0.33333333333333 112.411 > 97 124 Cd 0.91666666666667 0.58333333333333 0.33333333333333 112.411 > 97 125 Cd 0.16666666666667 0.83333333333333 0.33333333333333 112.411 > 97 126 Cd 0.41666666666667 0.83333333333333 0.33333333333333 112.411 > 97 127 Cd 0.66666666666667 0.83333333333333 0.33333333333333 112.411 > 97 128 Cd 0.91666666666667 0.83333333333333 0.33333333333333 112.411 > 97 129 Cd 0.08333333333333 0.16666666666667 0.66666666666667 112.411 > 97 130 Cd 0.33333333333333 0.16666666666667 0.66666666666667 112.411 > 97 131 Cd 0.58333333333333 0.16666666666667 0.66666666666667 112.411 > 97 132 Cd 0.83333333333333 0.16666666666667 0.66666666666667 112.411 > 97 133 Cd 0.08333333333333 0.41666666666667 0.66666666666667 112.411 > 97 134 Cd 0.33333333333333 0.41666666666667 0.66666666666667 112.411 > 97 135 Cd 0.58333333333333 0.41666666666667 0.66666666666667 112.411 > 97 136 Cd 0.83333333333333 0.41666666666667 0.66666666666667 112.411 > 97 137 Cd 0.08333333333333 0.66666666666667 0.66666666666667 112.411 > 97 138 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 97 139 Cd 0.58333333333333 0.66666666666667 0.66666666666667 112.411 > 97 140 Cd 0.83333333333333 0.66666666666667 0.66666666666667 112.411 > 97 141 Cd 0.08333333333333 0.91666666666667 0.66666666666667 112.411 > 97 142 Cd 0.33333333333333 0.91666666666667 0.66666666666667 112.411 > 97 143 Cd 0.58333333333333 0.91666666666667 0.66666666666667 112.411 > 97 144 Cd 0.83333333333333 0.91666666666667 0.66666666666667 112.411 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6777091 0.0000000 0.0000000 0.0000000 3.6777091 0.0000000 0.0000000 0.0000000 2.9668740 -------------------------- Born effective charges -------------------------- 1 Cl -1.3148057 0.0000000 0.0000000 0.0000000 -1.3148057 0.0000000 0.0000000 0.0000000 -0.7424561 2 Cl -1.3148057 0.0000000 0.0000000 0.0000000 -1.3148057 0.0000000 0.0000000 0.0000000 -0.7424561 3 Cd 2.6296114 -0.0000000 0.0000000 0.0000000 2.6296114 0.0000000 0.0000000 0.0000000 1.4849121 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000006 (zzz) 0.00000006 (zzz) 0.00000006 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 15 ] 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: 0.98, Number of G-points: 299, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/344) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.630 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/344) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.181 ( 8.442 4.874 5.051) 10.979 0.400 ( 16.781 9.688 1.507) 19.435 0.733 ( 30.849 17.811 0.053) 35.621 3.829 ( -1.761 -1.017 0.102) 2.036 4.009 ( 12.534 7.237 2.169) 14.635 4.703 ( 4.939 2.851 -0.099) 5.703 6.160 ( -0.390 -0.225 -16.159) 16.165 6.611 ( -1.457 -0.841 -0.513) 1.759 6.839 ( -1.089 -0.629 -1.949) 2.320 ======================= Grid point 2 (3/344) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 10.982 6.340 3.796) 13.236 0.787 ( 15.882 9.169 1.444) 18.395 1.421 ( 28.054 16.197 -0.153) 32.394 3.779 ( -2.461 -1.421 0.242) 2.852 4.399 ( 18.952 10.942 2.758) 22.057 4.857 ( 7.954 4.592 -0.208) 9.186 6.049 ( -7.042 -4.066 2.007) 8.375 6.566 ( -1.671 -0.965 -2.221) 2.942 6.807 ( 0.363 0.210 -9.012) 9.021 ======================= Grid point 3 (4/344) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 11.033 6.370 2.222) 12.932 1.143 ( 14.072 8.125 1.218) 16.295 2.024 ( 23.677 13.670 -0.716) 27.350 3.723 ( -2.329 -1.345 0.285) 2.705 4.860 ( 19.136 11.048 1.580) 22.153 5.056 ( 8.875 5.124 -0.226) 10.250 5.851 ( -11.203 -6.468 7.906) 15.161 6.532 ( -0.323 -0.187 -2.394) 2.423 6.794 ( 1.514 0.874 -9.644) 9.801 ======================= Grid point 4 (5/344) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 9.577 5.529 0.548) 11.072 1.443 ( 11.283 6.514 0.843) 13.055 2.510 ( 18.356 10.598 -1.524) 21.251 3.676 ( -1.684 -0.972 0.141) 1.950 5.256 ( 8.128 4.693 -0.126) 9.386 5.271 ( 15.445 8.917 -0.483) 17.841 5.609 ( -11.592 -6.693 8.768) 16.001 6.535 ( 1.001 0.578 -0.813) 1.413 6.804 ( 1.895 1.094 -7.468) 7.782 ======================= Grid point 5 (6/344) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 7.497 4.328 -0.730) 8.687 1.669 ( 7.870 4.544 0.474) 9.100 2.867 ( 12.904 7.450 -2.037) 15.039 3.647 ( -0.816 -0.471 -0.100) 0.947 5.370 ( -8.932 -5.157 6.171) 12.019 5.425 ( 6.265 3.617 0.004) 7.234 5.593 ( 10.145 5.857 -0.139) 11.715 6.568 ( 1.882 1.086 0.283) 2.191 6.820 ( 1.345 0.777 -4.669) 4.921 ======================= Grid point 6 (7/344) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 4.953 2.860 -1.091) 5.823 1.813 ( 4.458 2.574 0.224) 5.152 3.099 ( 7.699 4.445 -1.749) 9.061 3.636 ( -0.161 -0.093 -0.229) 0.295 5.211 ( -6.084 -3.513 4.911) 8.572 5.543 ( 3.851 2.224 0.066) 4.448 5.782 ( 6.056 3.496 -1.067) 7.073 6.618 ( 2.054 1.186 0.700) 2.473 6.827 ( 0.374 0.216 -2.605) 2.641 ======================= Grid point 7 (8/344) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 1.770 1.022 -0.496) 2.103 1.881 ( 1.417 0.818 0.066) 1.637 3.214 ( 2.579 1.489 -0.685) 3.056 3.634 ( 0.027 0.015 -0.118) 0.122 5.128 ( -2.074 -1.197 1.843) 3.022 5.603 ( 1.286 0.743 0.036) 1.486 5.870 ( 1.916 1.106 -0.483) 2.264 6.658 ( 0.950 0.548 0.441) 1.182 6.822 ( -0.063 -0.036 -0.955) 0.958 ======================= Grid point 16 (9/344) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.199 ( 0.000 8.074 7.708) 11.163 0.395 ( 0.000 19.219 0.688) 19.232 0.741 ( 0.000 35.474 1.484) 35.505 3.826 ( -0.000 -2.207 -0.518) 2.267 3.983 ( 0.000 13.475 -2.253) 13.662 4.706 ( 0.000 5.829 0.376) 5.841 6.024 ( 0.000 7.543 -33.819) 34.650 6.611 ( -0.000 -1.412 -0.646) 1.553 6.894 ( -0.000 -0.870 4.715) 4.794 ======================= Grid point 17 (10/344) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 5.872 8.569 5.788) 11.891 0.705 ( 10.698 17.118 1.274) 20.226 1.240 ( 15.826 28.424 0.703) 32.541 3.939 ( 0.911 5.644 -1.413) 5.889 4.073 ( 8.833 4.954 0.540) 10.142 4.851 ( 5.923 10.581 0.374) 12.132 6.017 ( 3.723 -3.573 -11.559) 12.658 6.579 ( -1.617 -1.464 -1.193) 2.486 6.840 ( -5.306 1.895 -2.412) 6.129 ======================= Grid point 18 (11/344) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 9.109 7.725 3.466) 12.436 1.070 ( 10.533 16.473 1.364) 19.600 1.802 ( 19.306 20.348 -0.151) 28.050 3.903 ( -10.968 12.313 -0.792) 16.509 4.413 ( 25.821 -6.407 0.838) 26.617 5.087 ( 5.864 13.961 0.361) 15.147 5.966 ( -2.628 -5.293 2.742) 6.515 6.528 ( -1.499 -0.580 -2.749) 3.185 6.770 ( -2.433 2.045 -7.478) 8.126 ======================= Grid point 19 (12/344) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 9.250 6.334 1.285) 11.284 1.400 ( 7.966 15.664 1.052) 17.605 2.300 ( 18.000 13.745 -1.115) 22.675 3.833 ( -10.091 11.161 -0.378) 15.051 4.787 ( 25.009 -9.275 0.270) 26.675 5.304 ( 4.561 9.062 0.047) 10.145 5.857 ( -9.324 2.769 7.624) 12.359 6.512 ( 1.084 -0.008 -2.097) 2.360 6.744 ( 1.142 0.627 -7.981) 8.087 ======================= Grid point 20 (13/344) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 8.065 4.825 -0.458) 9.409 1.664 ( 4.551 14.145 0.639) 14.873 2.692 ( 14.658 8.362 -1.894) 16.982 3.779 ( -8.283 10.364 -0.350) 13.272 5.063 ( 17.370 -13.052 1.380) 21.771 5.412 ( 3.615 0.568 0.551) 3.701 5.807 ( -8.872 15.211 4.432) 18.158 6.541 ( 2.209 0.375 -0.042) 2.241 6.756 ( 3.096 -0.824 -5.860) 6.678 ======================= Grid point 21 (14/344) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 6.297 3.393 -1.310) 7.272 1.847 ( 0.999 12.224 0.345) 12.270 2.967 ( 10.671 3.851 -1.945) 11.510 3.753 ( -6.632 10.456 -0.454) 12.390 5.105 ( 4.854 -15.481 3.363) 16.569 5.531 ( 7.304 3.385 -0.208) 8.052 5.847 ( -5.764 13.740 0.778) 14.920 6.589 ( 2.474 0.468 0.809) 2.645 6.781 ( 2.844 -1.555 -3.233) 4.578 ======================= Grid point 22 (15/344) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 3.786 1.802 -1.109) 4.337 1.950 ( -2.208 10.334 0.188) 10.568 3.129 ( 6.548 -0.075 -1.142) 6.647 3.751 ( -5.959 11.059 -0.496) 12.572 5.028 ( 2.942 -12.949 1.942) 13.420 5.684 ( 3.278 7.273 -0.009) 7.978 5.864 ( -3.572 5.620 -0.541) 6.681 6.635 ( 2.023 -0.234 0.885) 2.220 6.797 ( 1.732 -1.461 -1.285) 2.605 ======================= Grid point 23 (16/344) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 0.458 -0.164 -0.248) 0.546 1.982 ( -5.051 8.651 0.066) 10.018 3.188 ( 2.248 -3.198 0.127) 3.911 3.756 ( -6.298 11.135 -0.396) 12.799 4.982 ( 5.322 -10.491 -0.770) 11.789 5.761 ( -7.054 11.869 -0.108) 13.808 5.850 ( 1.986 -2.796 -0.356) 3.448 6.652 ( 0.467 -1.355 0.233) 1.452 6.807 ( 1.218 -1.290 0.544) 1.856 ======================= Grid point 24 (17/344) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -3.054 -2.203 0.560) 3.808 1.948 ( -7.932 7.024 -0.087) 10.595 3.143 ( -2.708 -5.468 1.312) 6.241 3.752 ( -6.384 10.668 -0.273) 12.435 5.000 ( 8.586 -8.916 -3.158) 12.775 5.683 ( -8.102 1.524 -0.216) 8.247 5.866 ( -2.668 4.834 -0.161) 5.523 6.628 ( -1.065 -1.938 -0.338) 2.237 6.817 ( 1.067 -1.912 2.123) 3.050 ======================= Grid point 25 (18/344) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -6.122 -3.805 0.700) 7.242 1.843 ( -11.207 5.186 -0.291) 12.352 2.988 ( -8.493 -7.285 1.893) 11.348 3.754 ( -5.598 10.925 -0.233) 12.278 5.063 ( 10.636 -10.920 -4.023) 15.766 5.533 ( -6.882 -4.166 0.063) 8.045 5.835 ( -9.315 10.280 -1.279) 13.931 6.583 ( -1.547 -1.860 -0.298) 2.437 6.820 ( 0.836 -2.798 3.530) 4.581 ======================= Grid point 26 (19/344) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -8.753 -4.776 0.040) 9.971 1.657 ( -14.720 3.081 -0.542) 15.049 2.712 ( -14.755 -8.697 1.667) 17.208 3.780 ( -4.797 12.463 -0.247) 13.357 5.043 ( 3.980 -20.742 -2.174) 21.232 5.407 ( -2.374 -2.894 -0.387) 3.763 5.759 ( -11.153 14.601 -3.997) 18.803 6.543 ( -0.928 -1.412 0.265) 1.710 6.819 ( 0.590 -2.873 5.160) 5.936 ======================= Grid point 27 (20/344) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -11.026 -5.036 -0.952) 12.159 1.390 ( -17.802 0.969 -0.731) 17.843 2.312 ( -21.250 -9.014 0.978) 23.103 3.834 ( -4.633 14.745 -0.188) 15.457 4.780 ( -4.411 -26.244 -1.113) 26.635 5.304 ( -10.010 0.273 0.074) 10.014 5.780 ( 1.167 11.204 -6.146) 12.832 6.529 ( 0.353 -0.665 1.091) 1.325 6.825 ( 0.417 -1.768 6.264) 6.522 ======================= Grid point 28 (21/344) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -12.439 -3.962 -1.420) 13.132 1.058 ( -19.796 -0.614 -0.650) 19.817 1.805 ( -27.558 -6.908 0.355) 28.413 3.909 ( -5.192 16.635 0.180) 17.428 4.399 ( -7.853 -25.032 -1.572) 26.281 5.085 ( -15.065 1.763 -0.082) 15.168 5.930 ( 7.868 4.135 -3.690) 9.624 6.549 ( 1.600 0.108 1.054) 1.919 6.843 ( 0.252 -0.256 5.164) 5.176 ======================= Grid point 29 (22/344) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( -11.914 0.000 0.000) 11.914 0.697 ( -20.364 0.000 0.000) 20.364 1.236 ( -32.752 0.000 0.000) 32.752 3.947 ( -5.346 0.000 0.000) 5.346 4.069 ( -8.757 0.000 0.000) 8.757 4.848 ( -12.099 0.000 0.000) 12.099 6.084 ( 7.876 -0.000 -0.000) 7.876 6.586 ( 1.995 -0.000 -0.000) 1.995 6.856 ( -0.138 0.000 0.000) 0.138 ======================= Grid point 32 (23/344) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 0.000 10.927 4.958) 11.999 0.780 ( 0.000 18.228 0.861) 18.249 1.437 ( 0.000 32.312 1.078) 32.330 3.763 ( -0.000 -3.208 -1.101) 3.392 4.328 ( 0.000 21.657 -3.023) 21.867 4.868 ( 0.000 9.382 0.722) 9.409 5.882 ( 0.000 -4.992 -10.811) 11.908 6.573 ( -0.000 -1.493 -1.129) 1.871 6.913 ( 0.000 1.147 -0.607) 1.298 ======================= Grid point 33 (24/344) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 3.268 10.693 3.505) 11.718 1.062 ( 9.889 16.993 0.998) 19.686 1.815 ( 7.069 27.337 0.433) 28.239 3.897 ( 17.819 -4.280 -1.237) 18.368 4.360 ( -15.319 18.983 -1.583) 24.445 5.090 ( 8.959 12.095 0.553) 15.062 5.843 ( 5.877 -7.767 -3.655) 10.404 6.544 ( -1.282 -0.831 -1.240) 1.968 6.863 ( -5.822 2.222 -2.961) 6.899 ======================= Grid point 34 (25/344) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 5.828 8.787 1.634) 10.670 1.422 ( 10.387 16.829 0.935) 19.799 2.206 ( 10.220 19.571 -0.579) 22.087 4.172 ( 2.040 8.949 -2.441) 9.497 4.300 ( 6.306 0.847 0.782) 6.411 5.312 ( 3.712 6.809 0.576) 7.776 5.909 ( 7.197 -1.436 2.588) 7.782 6.510 ( -1.506 0.374 -1.409) 2.096 6.767 ( -5.254 2.176 -5.078) 7.624 ======================= Grid point 35 (26/344) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 6.486 6.554 -0.175) 9.222 1.746 ( 6.370 17.106 0.662) 18.266 2.549 ( 11.125 11.795 -1.533) 16.286 4.113 ( -14.063 15.622 -0.740) 21.032 4.594 ( 22.889 -9.362 0.193) 24.730 5.374 ( 1.081 -0.366 0.935) 1.476 6.047 ( 0.868 9.328 4.397) 10.348 6.503 ( 1.152 0.230 -1.031) 1.563 6.701 ( -1.250 0.190 -5.327) 5.475 ======================= Grid point 36 (27/344) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 6.053 4.677 -1.286) 7.757 1.987 ( 1.396 16.609 0.402) 16.672 2.816 ( 10.197 5.466 -1.893) 11.724 4.042 ( -11.093 14.648 -0.272) 18.376 4.818 ( 13.180 -11.390 1.379) 17.474 5.418 ( 5.566 0.075 -0.115) 5.568 6.124 ( -6.657 13.037 2.519) 14.854 6.543 ( 3.352 -0.757 0.399) 3.459 6.691 ( 2.728 -1.673 -3.850) 5.006 ======================= Grid point 37 (28/344) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 4.736 3.020 -1.437) 5.798 2.134 ( -2.864 15.240 0.257) 15.509 2.999 ( 7.810 0.780 -1.415) 7.975 4.020 ( -8.700 15.242 -0.238) 17.552 4.844 ( 4.196 -11.867 1.464) 12.672 5.570 ( 10.097 0.911 -1.127) 10.200 6.105 ( -9.669 11.170 0.653) 14.787 6.591 ( 2.782 -1.151 0.965) 3.162 6.723 ( 3.793 -2.036 -1.628) 4.602 ======================= Grid point 38 (29/344) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 2.216 1.137 -0.860) 2.635 2.201 ( -6.096 13.570 0.147) 14.877 3.095 ( 4.656 -2.534 -0.378) 5.314 4.029 ( -8.521 15.795 -0.478) 17.953 4.791 ( 3.521 -10.595 0.033) 11.164 5.729 ( 7.737 -1.787 -1.110) 8.017 6.037 ( -9.842 10.722 -0.184) 14.555 6.618 ( 1.634 -1.965 0.731) 2.658 6.758 ( 2.677 -2.010 0.179) 3.352 ======================= Grid point 39 (30/344) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -1.175 -0.909 -0.089) 1.488 2.199 ( -8.861 11.923 -0.008) 14.855 3.108 ( 0.946 -4.782 0.732) 4.929 4.026 ( -9.245 14.833 -0.742) 17.494 4.774 ( 5.755 -8.278 -1.469) 10.189 5.738 ( -1.531 -7.038 -0.353) 7.212 6.026 ( -4.907 13.343 -1.074) 14.257 6.613 ( 0.193 -2.579 0.273) 2.601 6.775 ( 1.680 -2.821 1.559) 3.635 ======================= Grid point 40 (31/344) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -4.527 -2.464 0.348) 5.166 2.129 ( -11.887 9.952 -0.191) 15.504 3.032 ( -3.849 -6.264 1.425) 7.488 4.014 ( -8.224 14.486 -0.717) 16.673 4.800 ( 6.611 -8.098 -2.347) 10.714 5.585 ( -5.884 -7.930 0.173) 9.876 6.074 ( -5.339 12.899 -1.830) 14.080 6.580 ( -0.754 -2.753 0.003) 2.854 6.774 ( 1.450 -3.935 2.598) 4.933 ======================= Grid point 41 (32/344) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -7.458 -2.987 0.233) 8.037 1.978 ( -15.277 7.072 -0.329) 16.838 2.855 ( -9.723 -6.529 1.369) 11.792 4.040 ( -6.447 16.715 -0.356) 17.919 4.778 ( 3.453 -14.709 -2.072) 15.250 5.421 ( -3.965 -5.168 0.082) 6.515 6.064 ( -9.319 11.562 -2.503) 15.060 6.539 ( -0.659 -2.405 0.171) 2.499 6.774 ( 1.996 -3.775 3.133) 5.296 ======================= Grid point 42 (33/344) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -10.110 -2.293 -0.137) 10.368 1.735 ( -18.330 3.292 -0.308) 18.626 2.575 ( -16.148 -4.588 0.722) 16.803 4.121 ( -5.907 20.669 0.088) 21.497 4.580 ( -2.940 -23.247 -1.043) 23.455 5.362 ( -0.363 -1.157 -0.185) 1.226 5.969 ( -10.452 7.127 -2.394) 12.875 6.518 ( 0.201 -1.114 0.427) 1.210 6.795 ( 2.375 -1.895 2.551) 3.967 ======================= Grid point 43 (34/344) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -12.132 0.000 0.000) 12.132 1.411 ( -20.110 0.000 0.000) 20.110 2.213 ( -22.524 0.000 0.000) 22.524 4.202 ( -8.758 0.000 0.000) 8.758 4.289 ( -3.585 0.000 0.000) 3.585 5.305 ( -7.608 0.000 0.000) 7.608 5.880 ( -1.552 0.000 0.000) 1.552 6.526 ( 1.114 -0.000 -0.000) 1.114 6.830 ( 1.825 -0.000 -0.000) 1.825 ======================= Grid point 48 (35/344) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 0.000 11.441 2.324) 11.674 1.135 ( 0.000 16.137 0.826) 16.158 2.047 ( 0.000 27.444 0.342) 27.446 3.689 ( -0.000 -2.965 -1.445) 3.298 4.767 ( 0.000 23.076 -2.893) 23.257 5.076 ( 0.000 10.281 0.819) 10.313 5.674 ( -0.000 -10.459 -2.121) 10.672 6.544 ( 0.000 -0.383 -0.993) 1.064 6.928 ( 0.000 1.359 -2.221) 2.604 ======================= Grid point 49 (36/344) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 1.561 10.480 1.013) 10.644 1.389 ( 10.002 14.569 0.704) 17.686 2.326 ( 2.103 23.056 -0.302) 23.154 3.804 ( 16.095 -3.652 -1.420) 16.565 4.725 ( -19.166 17.050 -1.500) 25.695 5.315 ( 5.435 8.677 0.536) 10.253 5.676 ( 12.783 -6.153 0.206) 14.188 6.534 ( -0.846 0.605 -0.605) 1.204 6.882 ( -5.363 1.766 -2.782) 6.295 ======================= Grid point 50 (37/344) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 3.079 8.492 -0.353) 9.040 1.739 ( 12.334 13.697 0.489) 18.438 2.568 ( 2.812 16.696 -1.106) 16.968 4.109 ( 22.682 -5.001 -0.997) 23.248 4.544 ( -17.599 13.293 -0.524) 22.062 5.375 ( -0.738 0.409 1.034) 1.334 5.951 ( 15.793 3.184 1.241) 16.159 6.524 ( -1.444 1.540 -0.051) 2.111 6.779 ( -6.811 2.032 -3.265) 7.821 ======================= Grid point 51 (38/344) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 3.976 6.335 -1.328) 7.597 2.068 ( 8.641 13.927 0.358) 16.394 2.753 ( 3.829 9.642 -1.637) 10.503 4.376 ( -5.133 3.391 2.500) 6.640 4.457 ( 11.887 2.224 -2.577) 12.365 5.367 ( 0.161 0.154 0.277) 0.355 6.229 ( 9.695 5.175 2.142) 11.197 6.508 ( -2.084 0.997 -0.112) 2.313 6.683 ( -4.055 1.376 -2.998) 5.227 ======================= Grid point 52 (39/344) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 4.115 4.410 -1.570) 6.233 2.307 ( 2.090 14.322 0.354) 14.478 2.889 ( 5.129 3.129 -1.517) 6.197 4.313 ( -7.925 10.555 1.348) 13.268 4.648 ( 8.648 -5.315 -0.496) 10.162 5.418 ( 5.927 0.510 -1.131) 6.056 6.364 ( -5.485 9.190 1.769) 10.848 6.498 ( 4.927 -3.636 -0.402) 6.137 6.656 ( 0.642 0.319 -1.431) 1.600 ======================= Grid point 53 (40/344) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 3.021 2.488 -1.191) 4.091 2.434 ( -3.668 13.677 0.264) 14.163 2.983 ( 5.085 -1.494 -0.742) 5.352 4.322 ( -6.244 13.669 0.545) 15.037 4.657 ( 1.430 -6.921 -0.256) 7.072 5.553 ( 9.064 -1.377 -1.662) 9.318 6.302 ( -9.205 8.115 -0.309) 12.275 6.559 ( 3.549 -2.272 0.958) 4.321 6.684 ( 2.980 -1.349 -0.074) 3.272 ======================= Grid point 54 (41/344) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 0.495 0.521 -0.559) 0.910 2.467 ( -7.271 12.105 0.049) 14.121 3.027 ( 3.233 -4.026 0.213) 5.168 4.330 ( -9.024 12.784 -1.104) 15.687 4.628 ( 3.336 -4.558 0.220) 5.652 5.639 ( 4.289 -5.460 -1.241) 7.054 6.247 ( -6.528 10.036 -1.045) 12.018 6.576 ( 1.054 -2.550 0.814) 2.877 6.715 ( 2.411 -2.796 0.983) 3.821 ======================= Grid point 55 (42/344) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -2.686 -0.902 -0.058) 2.834 2.425 ( -10.163 9.656 -0.149) 14.020 3.013 ( -0.036 -4.900 0.815) 4.967 4.276 ( -7.598 8.767 -1.490) 11.696 4.668 ( 2.650 -0.654 -0.063) 2.730 5.577 ( -2.515 -7.724 -0.411) 8.133 6.269 ( -3.657 11.494 -1.748) 12.188 6.554 ( -0.119 -3.747 0.656) 3.806 6.719 ( 1.365 -3.546 1.581) 4.115 ======================= Grid point 56 (43/344) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -5.612 -1.122 0.093) 5.724 2.297 ( -13.441 5.420 -0.180) 14.494 2.932 ( -4.651 -3.655 0.707) 5.957 4.265 ( -2.967 8.890 -0.680) 9.397 4.656 ( -2.034 -4.503 -0.527) 4.969 5.441 ( -4.264 -4.798 0.033) 6.419 6.294 ( -6.129 8.938 -1.747) 10.977 6.513 ( 0.301 -3.968 0.617) 4.027 6.715 ( 1.568 -2.596 1.399) 3.340 ======================= Grid point 57 (44/344) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -8.120 0.000 0.000) 8.120 2.061 ( -16.540 0.000 0.000) 16.540 2.784 ( -10.237 0.000 0.000) 10.237 4.324 ( 0.930 -0.000 -0.000) 0.930 4.510 ( -8.035 0.000 0.000) 8.035 5.365 ( -1.708 0.000 0.000) 1.708 6.190 ( -10.153 0.000 0.000) 10.153 6.505 ( 0.549 -0.000 -0.000) 0.549 6.741 ( 2.627 -0.000 -0.000) 2.627 ======================= Grid point 64 (45/344) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.000 10.262 -0.042) 10.262 1.435 ( 0.000 13.005 0.591) 13.018 2.540 ( 0.000 21.498 -0.566) 21.505 3.626 ( -0.000 -2.126 -1.533) 2.621 5.168 ( 0.000 16.798 -2.845) 17.037 5.282 ( 0.000 9.285 0.731) 9.314 5.452 ( -0.000 -9.850 1.773) 10.008 6.549 ( 0.000 1.449 -0.167) 1.459 6.935 ( 0.000 0.991 -2.231) 2.441 ======================= Grid point 65 (46/344) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 0.497 9.032 -1.008) 9.102 1.653 ( 10.031 11.131 0.421) 14.990 2.731 ( -0.734 17.447 -1.048) 17.494 3.733 ( 14.366 -2.363 -1.368) 14.623 4.962 ( -18.535 5.242 -0.132) 19.263 5.413 ( -1.165 2.640 0.793) 2.993 5.668 ( 19.229 4.560 -0.029) 19.763 6.562 ( -0.750 2.257 0.382) 2.408 6.894 ( -4.591 1.283 -2.064) 5.194 ======================= Grid point 66 (47/344) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 1.351 7.242 -1.625) 7.544 1.976 ( 13.844 9.604 0.256) 16.851 2.854 ( -1.812 12.348 -1.405) 12.559 4.020 ( 20.431 -3.039 -0.546) 20.663 4.720 ( -13.598 3.448 0.388) 14.034 5.416 ( -2.771 4.361 -0.072) 5.168 6.011 ( 16.272 1.577 0.255) 16.350 6.569 ( -1.664 2.498 0.829) 3.113 6.803 ( -6.613 2.243 -1.870) 7.229 ======================= Grid point 67 (48/344) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 2.285 5.278 -1.684) 5.993 2.301 ( 11.854 8.833 0.295) 14.786 2.911 ( -1.996 7.058 -1.408) 7.469 4.316 ( 14.717 -3.464 1.865) 15.234 4.587 ( -4.977 4.388 -1.244) 6.751 5.407 ( -2.479 4.172 -1.088) 4.974 6.266 ( 12.792 -1.733 0.432) 12.916 6.554 ( -3.649 2.960 0.862) 4.777 6.713 ( -5.432 2.859 -1.334) 6.282 ======================= Grid point 68 (49/344) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 2.604 3.286 -1.276) 4.383 2.549 ( 5.669 9.032 0.446) 10.673 2.925 ( -0.520 1.534 -1.035) 1.923 4.448 ( 2.948 1.691 3.606) 4.956 4.608 ( 1.125 1.427 -2.922) 3.441 5.430 ( 2.660 1.848 -1.727) 3.670 6.415 ( 6.345 -3.704 -0.409) 7.358 6.520 ( -3.931 5.274 1.156) 6.679 6.667 ( -1.994 1.027 -0.359) 2.272 ======================= Grid point 69 (50/344) ======================= q-point: ( 0.60 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 1.587 1.390 -0.692) 2.221 2.673 ( -2.542 9.752 0.246) 10.081 2.929 ( 2.680 -3.519 -0.282) 4.432 4.548 ( 1.339 7.191 1.626) 7.493 4.561 ( -3.671 -1.968 -1.487) 4.423 5.505 ( 5.191 -1.701 -1.528) 5.673 6.412 ( -3.037 2.875 -1.091) 4.322 6.547 ( 0.442 1.099 1.204) 1.689 6.654 ( 1.112 -1.987 0.415) 2.314 ======================= Grid point 70 (51/344) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -0.687 0.101 -0.206) 0.724 2.663 ( -7.733 6.420 -0.084) 10.051 2.946 ( 3.036 -3.538 0.282) 4.671 4.435 ( -6.885 0.371 -1.347) 7.026 4.663 ( 2.367 4.329 1.065) 5.047 5.529 ( 0.879 -3.538 -0.706) 3.714 6.409 ( -1.796 6.162 -1.273) 6.543 6.532 ( -1.764 -2.410 0.924) 3.126 6.665 ( 2.017 -2.177 0.665) 3.041 ======================= Grid point 71 (52/344) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -3.313 0.000 0.000) 3.313 2.536 ( -10.561 0.000 0.000) 10.561 2.955 ( -0.201 0.000 0.000) 0.201 4.343 ( -3.553 0.000 0.000) 3.553 4.695 ( -1.704 0.000 0.000) 1.704 5.481 ( -3.090 0.000 0.000) 3.090 6.444 ( -4.748 0.000 0.000) 4.748 6.460 ( 1.520 -0.000 -0.000) 1.520 6.682 ( 1.184 -0.000 -0.000) 1.184 ======================= Grid point 80 (53/344) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 0.000 8.280 -1.664) 8.446 1.665 ( 0.000 9.403 0.414) 9.412 2.903 ( 0.000 15.208 -1.230) 15.258 3.579 ( -0.000 -1.464 -1.562) 2.141 5.164 ( -0.000 -10.570 1.705) 10.706 5.455 ( 0.000 7.266 0.630) 7.294 5.535 ( 0.000 11.930 -1.619) 12.040 6.598 ( 0.000 2.937 0.789) 3.041 6.937 ( 0.000 0.630 -1.584) 1.705 ======================= Grid point 81 (54/344) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -0.074 6.873 -1.952) 7.145 1.843 ( 9.899 7.488 0.317) 12.417 3.011 ( -2.499 11.289 -1.372) 11.644 3.688 ( 13.766 -1.167 -1.224) 13.869 4.936 ( -11.583 -6.006 1.510) 13.135 5.526 ( -1.711 7.493 -0.292) 7.691 5.763 ( 13.060 3.912 -0.609) 13.647 6.623 ( -1.010 2.974 1.052) 3.313 6.905 ( -3.565 1.040 -1.256) 3.920 ======================= Grid point 82 (55/344) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 0.457 5.080 -1.735) 5.387 2.131 ( 14.401 5.653 0.224) 15.473 3.040 ( -4.030 7.069 -1.256) 8.234 3.980 ( 19.504 -0.738 -0.248) 19.519 4.713 ( -8.454 -3.187 0.823) 9.072 5.540 ( -5.010 7.303 -1.091) 8.923 6.012 ( 13.798 -1.414 0.051) 13.870 6.629 ( -1.984 2.513 1.008) 3.357 6.837 ( -5.272 1.964 -0.914) 5.700 ======================= Grid point 83 (56/344) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 1.329 3.095 -1.151) 3.559 2.431 ( 13.562 4.023 0.245) 14.148 3.011 ( -4.856 3.589 -0.856) 6.098 4.298 ( 15.587 0.218 1.320) 15.644 4.597 ( -1.927 -1.599 -0.732) 2.609 5.497 ( -5.687 4.735 -1.298) 7.513 6.213 ( 11.616 -2.737 0.115) 11.934 6.614 ( -2.543 2.011 0.727) 3.322 6.760 ( -5.476 2.077 -0.485) 5.877 ======================= Grid point 84 (57/344) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 1.722 1.226 -0.495) 2.171 2.672 ( 9.791 2.905 0.255) 10.216 2.939 ( -5.377 0.476 -0.410) 5.413 4.505 ( 5.949 2.261 2.537) 6.851 4.589 ( 2.073 -1.641 -2.245) 3.468 5.458 ( -1.166 1.399 -0.890) 2.027 6.358 ( 7.172 -1.497 -0.100) 7.327 6.595 ( -1.535 1.617 0.450) 2.275 6.682 ( -4.918 0.541 -0.097) 4.949 ======================= Grid point 85 (58/344) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 1.004 -0.000 -0.000) 1.004 2.827 ( -6.860 0.000 0.000) 6.860 2.837 ( 6.773 -0.000 -0.000) 6.773 4.536 ( -4.220 0.000 0.000) 4.220 4.630 ( 4.041 -0.000 -0.000) 4.041 5.479 ( 2.459 -0.000 -0.000) 2.459 6.427 ( 1.766 -0.000 -0.000) 1.766 6.595 ( -4.791 0.000 0.000) 4.791 6.614 ( 2.090 -0.000 -0.000) 2.090 ======================= Grid point 96 (59/344) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 0.000 5.585 -1.951) 5.916 1.820 ( 0.000 5.761 0.360) 5.772 3.138 ( 0.000 9.065 -1.231) 9.148 3.543 ( -0.000 -1.079 -1.373) 1.746 4.974 ( -0.000 -8.742 1.754) 8.916 5.580 ( 0.000 4.662 0.489) 4.687 5.717 ( 0.000 7.034 -1.649) 7.225 6.667 ( 0.000 2.785 1.137) 3.009 6.939 ( 0.000 0.496 -0.912) 1.038 ======================= Grid point 97 (60/344) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -0.302 3.838 -1.491) 4.128 1.960 ( 9.717 3.831 0.249) 10.448 3.167 ( -3.842 5.207 -0.998) 6.547 3.668 ( 14.352 -0.169 -0.783) 14.374 4.821 ( -7.885 -5.175 1.106) 9.496 5.666 ( 0.530 6.185 -0.298) 6.215 5.800 ( 6.770 0.155 -0.560) 6.794 6.684 ( -1.209 2.051 0.917) 2.551 6.917 ( -2.658 0.707 -0.610) 2.817 ======================= Grid point 98 (61/344) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 0.101 1.865 -0.735) 2.007 2.208 ( 14.432 1.878 0.114) 14.554 3.124 ( -4.780 2.142 -0.522) 5.264 3.978 ( 19.819 0.258 -0.056) 19.820 4.654 ( -6.607 -2.118 0.324) 6.946 5.654 ( -6.585 3.795 -0.669) 7.630 5.974 ( 12.829 -1.645 0.127) 12.935 6.673 ( -2.148 1.101 0.456) 2.456 6.861 ( -4.314 0.751 -0.284) 4.388 ======================= Grid point 99 (62/344) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 1.011 -0.000 -0.000) 1.011 2.472 ( 13.918 -0.000 -0.000) 13.918 3.043 ( -5.531 0.000 0.000) 5.531 4.315 ( 17.120 -0.000 -0.000) 17.120 4.566 ( -2.139 0.000 0.000) 2.139 5.545 ( -6.885 0.000 0.000) 6.885 6.183 ( 11.456 -0.000 -0.000) 11.456 6.638 ( -2.440 0.000 0.000) 2.440 6.780 ( -5.280 0.000 0.000) 5.280 ======================= Grid point 113 (63/344) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.000 2.011 -0.851) 2.184 1.901 ( 0.000 1.974 0.173) 1.982 3.253 ( 0.000 3.035 -0.514) 3.078 3.519 ( -0.000 -0.452 -0.584) 0.739 4.858 ( -0.000 -3.336 0.673) 3.404 5.646 ( 0.000 1.617 0.194) 1.628 5.799 ( 0.000 2.174 -0.669) 2.275 6.714 ( 0.000 1.085 0.553) 1.218 6.942 ( 0.000 0.244 -0.319) 0.402 ======================= Grid point 114 (64/344) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -0.353 0.000 0.000) 0.353 2.000 ( 9.629 -0.000 -0.000) 9.629 3.214 ( -4.413 0.000 0.000) 4.413 3.665 ( 14.866 -0.000 -0.000) 14.866 4.770 ( -7.035 0.000 0.000) 7.035 5.755 ( 10.218 -0.000 -0.000) 10.218 5.772 ( -4.083 0.000 0.000) 4.083 6.710 ( -1.219 0.000 0.000) 1.219 6.922 ( -2.331 0.000 0.000) 2.331 ======================= Grid point 245 (65/344) ======================= q-point: ( 0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.096 ( -0.000 -0.000 8.467) 8.467 0.096 ( -0.000 -0.000 8.467) 8.467 0.183 ( -0.000 -0.000 16.223) 16.223 3.849 ( 0.000 0.000 -0.374) 0.374 3.849 ( 0.000 -0.000 -0.374) 0.374 4.645 ( -0.000 -0.000 0.257) 0.257 4.645 ( -0.000 -0.000 0.257) 0.257 6.623 ( 0.000 0.000 -1.230) 1.230 7.000 ( -0.000 -0.000 0.748) 0.748 ======================= Grid point 246 (66/344) ======================= q-point: ( 0.13 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 5.338 3.082 11.064) 12.665 0.427 ( 16.079 9.283 3.228) 18.845 0.743 ( 30.102 17.380 1.718) 34.802 3.828 ( -1.652 -0.954 -0.332) 1.936 4.026 ( 13.497 7.793 0.780) 15.605 4.704 ( 4.849 2.800 0.195) 5.602 5.781 ( 28.688 16.563 -40.645) 52.435 6.601 ( -1.607 -0.928 -1.433) 2.345 6.856 ( -8.058 -4.652 3.081) 9.801 ======================= Grid point 247 (67/344) ======================= q-point: ( 0.20 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 9.156 5.286 6.395) 12.356 0.808 ( 15.549 8.977 2.264) 18.097 1.424 ( 27.622 15.947 0.514) 31.899 3.778 ( -2.341 -1.351 -0.300) 2.719 4.422 ( 18.945 10.938 1.236) 21.910 4.857 ( 7.868 4.543 0.136) 9.086 6.022 ( 3.625 2.093 -7.014) 8.167 6.531 ( -3.114 -1.798 -3.490) 5.010 6.720 ( -2.621 -1.513 -5.775) 6.520 ======================= Grid point 248 (68/344) ======================= q-point: ( 0.27 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 9.771 5.641 2.945) 11.661 1.159 ( 13.771 7.951 1.603) 15.982 2.017 ( 23.197 13.393 -0.536) 26.790 3.722 ( -2.268 -1.309 -0.332) 2.640 4.869 ( 18.516 10.690 -0.098) 21.381 5.055 ( 8.839 5.103 0.128) 10.207 5.945 ( -9.600 -5.542 8.879) 14.203 6.489 ( 1.408 0.813 -5.729) 5.955 6.685 ( 1.638 0.946 -9.150) 9.344 ======================= Grid point 249 (69/344) ======================= q-point: ( 0.33 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 8.702 5.024 0.354) 10.054 1.453 ( 11.026 6.366 0.969) 12.768 2.493 ( 17.972 10.376 -1.568) 20.811 3.674 ( -1.697 -0.980 -0.520) 2.028 5.256 ( 8.135 4.697 0.207) 9.395 5.259 ( 14.851 8.574 -1.685) 17.231 5.710 ( -12.149 -7.015 9.094) 16.719 6.524 ( 2.140 1.236 -1.026) 2.676 6.716 ( 3.485 2.012 -7.877) 8.846 ======================= Grid point 250 (70/344) ======================= q-point: ( 0.40 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 7.125 4.114 -1.252) 8.322 1.675 ( 7.709 4.451 0.518) 8.917 2.844 ( 12.867 7.429 -1.995) 14.991 3.642 ( -0.827 -0.478 -0.821) 1.260 5.426 ( 6.266 3.618 0.320) 7.242 5.432 ( -7.194 -4.153 4.731) 9.560 5.589 ( 7.433 4.292 -0.491) 8.597 6.574 ( 2.188 1.263 0.673) 2.614 6.770 ( 2.687 1.552 -4.211) 5.231 ======================= Grid point 251 (71/344) ======================= q-point: ( 0.47 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 5.134 2.964 -1.613) 6.144 1.816 ( 4.368 2.522 0.311) 5.053 3.080 ( 8.057 4.652 -1.489) 9.422 3.629 ( -0.060 -0.035 -1.041) 1.043 5.257 ( -7.210 -4.163 3.231) 8.931 5.546 ( 3.810 2.200 0.391) 4.417 5.765 ( 6.324 3.651 -1.901) 7.546 6.629 ( 2.060 1.189 1.177) 2.654 6.803 ( 1.109 0.640 -1.674) 2.107 ======================= Grid point 252 (72/344) ======================= q-point: ( 0.53 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 2.292 1.323 -0.970) 2.819 1.883 ( 1.337 0.772 0.212) 1.558 3.208 ( 3.160 1.824 -0.330) 3.663 3.628 ( 0.259 0.149 -1.010) 1.054 5.136 ( -3.487 -2.013 -0.395) 4.046 5.605 ( 1.205 0.695 0.382) 1.442 5.861 ( 2.469 1.426 -1.113) 3.061 6.666 ( 0.511 0.295 0.867) 1.049 6.818 ( 0.661 0.382 0.184) 0.785 ======================= Grid point 253 (73/344) ======================= q-point: (-0.40 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -1.266 -0.731 -0.042) 1.463 1.881 ( -1.513 -0.873 0.085) 1.749 3.223 ( -2.030 -1.172 0.915) 2.516 3.631 ( 0.228 0.132 -0.792) 0.835 5.096 ( 0.830 0.479 -3.719) 3.841 5.605 ( -1.375 -0.794 0.318) 1.620 5.872 ( -1.414 -0.817 -0.242) 1.651 6.656 ( -1.333 -0.770 0.099) 1.542 6.838 ( 0.681 0.393 1.848) 2.008 ======================= Grid point 254 (74/344) ======================= q-point: (-0.33 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -4.788 -2.765 0.423) 5.545 1.811 ( -4.578 -2.643 -0.114) 5.288 3.118 ( -7.412 -4.279 1.696) 8.725 3.634 ( 0.314 0.181 -0.617) 0.715 5.150 ( 5.332 3.078 -5.730) 8.410 5.544 ( -3.905 -2.254 0.273) 4.517 5.788 ( -5.883 -3.397 0.111) 6.794 6.614 ( -2.098 -1.212 -0.075) 2.424 6.859 ( 0.236 0.136 2.959) 2.971 ======================= Grid point 255 (75/344) ======================= q-point: (-0.27 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -7.767 -4.484 0.106) 8.969 1.664 ( -8.026 -4.634 -0.364) 9.275 2.888 ( -12.968 -7.487 1.741) 15.075 3.644 ( 0.854 0.493 -0.631) 1.171 5.299 ( 9.196 5.309 -6.302) 12.347 5.426 ( -6.267 -3.618 0.314) 7.244 5.592 ( -11.085 -6.400 -0.427) 12.807 6.568 ( -1.691 -0.977 0.167) 1.960 6.871 ( -0.311 -0.180 4.208) 4.223 ======================= Grid point 256 (76/344) ======================= q-point: (-0.20 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -10.121 -5.843 -0.643) 11.704 1.435 ( -11.459 -6.616 -0.578) 13.244 2.526 ( -18.639 -10.761 1.262) 21.560 3.671 ( 1.697 0.980 -0.770) 2.105 5.259 ( -8.112 -4.684 0.434) 9.377 5.267 ( -16.297 -9.409 -1.208) 18.857 5.521 ( 11.560 6.674 -6.713) 14.941 6.543 ( -0.517 -0.298 0.597) 0.844 6.878 ( -0.599 -0.346 5.680) 5.722 ======================= Grid point 257 (77/344) ======================= q-point: (-0.13 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -11.596 -6.695 -0.973) 13.425 1.132 ( -14.222 -8.211 -0.609) 16.434 2.033 ( -23.941 -13.822 0.790) 27.656 3.716 ( 2.409 1.391 -0.847) 2.908 4.836 ( -19.686 -11.366 -2.756) 22.897 5.060 ( -8.900 -5.139 0.536) 10.291 5.771 ( 11.553 6.670 -6.365) 14.781 6.549 ( 0.771 0.445 0.768) 1.176 6.886 ( -0.661 -0.381 6.356) 6.401 ======================= Grid point 258 (78/344) ======================= q-point: (-0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( -11.250 -6.495 0.534) 13.002 0.777 ( -15.972 -9.221 -0.327) 18.446 1.427 ( -28.175 -16.267 0.744) 32.542 3.773 ( 2.616 1.510 -0.739) 3.110 4.364 ( -18.925 -10.926 -3.342) 22.106 4.861 ( -8.045 -4.645 0.513) 9.304 5.990 ( 8.871 5.122 -8.015) 13.007 6.579 ( 1.487 0.858 0.186) 1.727 6.891 ( -0.823 -0.475 4.973) 5.063 ======================= Grid point 261 (79/344) ======================= q-point: ( 0.13 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( -0.000 4.268 11.958) 12.697 0.415 ( 0.000 18.084 2.653) 18.277 0.764 ( 0.000 34.364 2.624) 34.464 3.818 ( -0.000 -2.395 -0.840) 2.538 3.962 ( 0.000 12.331 -1.457) 12.417 4.712 ( 0.000 5.953 0.582) 5.982 5.608 ( 0.000 33.227 -34.792) 48.109 6.597 ( -0.000 -1.265 -1.752) 2.161 6.926 ( -0.000 -3.671 1.650) 4.025 ======================= Grid point 262 (80/344) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 4.525 5.981 8.652) 11.450 0.725 ( 10.921 16.400 2.276) 19.834 1.251 ( 15.240 28.043 1.232) 31.940 3.918 ( 0.681 5.616 -2.203) 6.071 4.079 ( 10.904 3.770 0.464) 11.547 4.856 ( 5.832 10.703 0.635) 12.206 5.851 ( 11.134 7.356 -16.721) 21.393 6.561 ( -1.964 -1.452 -1.830) 3.052 6.815 ( -8.313 -0.027 -1.773) 8.500 ======================= Grid point 263 (81/344) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 7.744 6.250 4.646) 10.982 1.088 ( 10.450 16.028 1.818) 19.220 1.801 ( 18.787 20.004 0.030) 27.443 3.892 ( -10.097 11.766 -1.286) 15.558 4.417 ( 25.647 -6.610 -0.171) 26.485 5.092 ( 5.622 13.979 0.482) 15.075 5.988 ( 4.684 -3.024 1.004) 5.665 6.489 ( -3.501 0.658 -4.112) 5.440 6.689 ( -4.562 2.374 -6.455) 8.253 ======================= Grid point 264 (82/344) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 8.195 5.422 1.404) 9.926 1.413 ( 7.766 15.369 1.182) 17.260 2.288 ( 17.531 13.435 -1.119) 22.115 3.826 ( -9.786 11.006 -0.909) 14.755 4.785 ( 25.032 -8.998 -0.624) 26.607 5.305 ( 4.304 9.503 0.167) 10.434 5.947 ( -8.642 0.870 8.472) 12.133 6.479 ( 2.775 1.601 -3.966) 5.098 6.655 ( 0.856 1.845 -7.448) 7.720 ======================= Grid point 265 (83/344) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 7.439 4.379 -0.807) 8.670 1.671 ( 4.392 13.972 0.628) 14.659 2.671 ( 14.450 8.251 -1.822) 16.739 3.772 ( -8.260 10.422 -0.913) 13.330 5.073 ( 18.598 -12.088 0.408) 22.185 5.419 ( 3.433 0.758 0.707) 3.586 5.855 ( -10.987 13.150 3.964) 17.588 6.542 ( 3.056 0.750 0.189) 3.152 6.692 ( 4.392 0.291 -5.442) 6.999 ======================= Grid point 266 (84/344) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 6.203 3.386 -1.740) 7.278 1.850 ( 0.930 12.141 0.345) 12.181 2.946 ( 10.857 3.986 -1.656) 11.683 3.744 ( -6.707 10.663 -1.075) 12.643 5.136 ( 5.354 -16.052 2.223) 17.066 5.528 ( 7.453 2.733 -0.334) 7.945 5.851 ( -7.312 14.191 -0.032) 15.964 6.600 ( 2.629 0.558 1.133) 2.916 6.751 ( 3.880 -0.999 -2.194) 4.568 ======================= Grid point 267 (85/344) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 4.130 2.067 -1.506) 4.858 1.952 ( -2.247 10.277 0.262) 10.524 3.119 ( 7.028 0.200 -0.771) 7.073 3.742 ( -5.963 11.326 -1.177) 12.854 5.042 ( 2.060 -13.674 0.416) 13.834 5.682 ( 4.037 6.407 -0.300) 7.579 5.855 ( -4.296 6.561 -1.138) 7.924 6.647 ( 1.854 -0.425 1.233) 2.266 6.789 ( 2.413 -1.043 -0.136) 2.632 ======================= Grid point 268 (86/344) ======================= q-point: (-0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 0.962 0.134 -0.705) 1.200 1.984 ( -5.115 8.578 0.187) 9.989 3.190 ( 2.820 -2.923 0.350) 4.077 3.747 ( -6.181 11.344 -1.105) 12.966 4.965 ( 4.054 -10.639 -2.215) 11.599 5.759 ( -7.125 11.404 -0.254) 13.449 5.842 ( 2.517 -2.553 -0.979) 3.716 6.657 ( 0.043 -1.577 0.661) 1.710 6.819 ( 1.864 -0.985 1.480) 2.575 ======================= Grid point 269 (87/344) ======================= q-point: (-0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -2.713 -2.046 -0.061) 3.399 1.948 ( -8.026 6.934 0.025) 10.606 3.158 ( -2.273 -5.305 1.242) 5.903 3.745 ( -6.227 10.773 -0.969) 12.481 4.960 ( 7.528 -8.356 -3.918) 11.910 5.680 ( -8.010 1.732 -0.293) 8.201 5.861 ( -2.359 4.045 -0.786) 4.748 6.628 ( -1.285 -2.015 0.274) 2.406 6.843 ( 1.570 -1.725 2.483) 3.407 ======================= Grid point 270 (88/344) ======================= q-point: (-0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -6.136 -3.817 -0.005) 7.226 1.840 ( -11.325 5.102 -0.195) 12.423 3.008 ( -8.369 -7.318 1.513) 11.220 3.748 ( -5.494 11.034 -0.844) 12.355 5.017 ( 10.283 -9.737 -4.068) 14.735 5.533 ( -6.957 -3.922 -0.033) 7.986 5.819 ( -9.487 9.053 -1.510) 13.200 6.583 ( -1.524 -1.871 0.266) 2.428 6.858 ( 1.494 -2.598 3.146) 4.345 ======================= Grid point 271 (89/344) ======================= q-point: (-0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -9.058 -4.829 -0.366) 10.271 1.652 ( -14.847 3.051 -0.352) 15.161 2.728 ( -14.871 -8.906 1.174) 17.374 3.774 ( -4.808 12.695 -0.772) 13.597 5.016 ( 4.953 -19.792 -2.493) 20.554 5.404 ( -2.485 -2.817 -0.183) 3.761 5.719 ( -12.833 14.046 -3.092) 19.275 6.547 ( -0.719 -1.308 0.423) 1.551 6.869 ( 1.579 -2.990 3.675) 4.994 ======================= Grid point 272 (90/344) ======================= q-point: (-0.13 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -11.349 -4.908 -0.379) 12.371 1.384 ( -17.907 1.069 -0.275) 17.941 2.321 ( -21.378 -9.314 0.679) 23.329 3.829 ( -4.688 15.199 -0.714) 15.921 4.764 ( -4.529 -26.002 -1.676) 26.447 5.306 ( -9.988 0.139 0.227) 9.992 5.721 ( 0.195 12.684 -4.209) 13.366 6.537 ( 0.563 -0.644 0.382) 0.937 6.879 ( 1.484 -3.016 3.327) 4.729 ======================= Grid point 273 (91/344) ======================= q-point: (-0.07 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -12.341 -3.363 1.168) 12.844 1.056 ( -19.843 -0.274 0.190) 19.846 1.810 ( -27.525 -7.277 0.464) 28.475 3.907 ( -5.197 17.358 -0.522) 18.127 4.379 ( -8.380 -24.040 -1.822) 25.523 5.086 ( -15.035 1.706 0.269) 15.133 5.886 ( 6.921 7.319 -3.984) 10.832 6.553 ( 1.600 -0.316 -0.267) 1.652 6.877 ( 0.938 -3.630 0.802) 3.834 ======================= Grid point 277 (92/344) ======================= q-point: ( 0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 0.000 7.855 7.591) 10.923 0.796 ( 0.000 17.749 1.866) 17.847 1.450 ( 0.000 31.786 1.124) 31.805 3.749 ( -0.000 -3.371 -1.269) 3.602 4.299 ( 0.000 21.279 -2.206) 21.393 4.877 ( 0.000 9.444 0.799) 9.478 5.759 ( 0.000 3.277 -10.696) 11.187 6.556 ( -0.000 -1.248 -1.887) 2.262 6.890 ( 0.000 0.356 -3.047) 3.068 ======================= Grid point 278 (93/344) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 2.790 8.363 4.961) 10.116 1.077 ( 9.942 16.531 1.614) 19.357 1.819 ( 6.715 26.930 0.260) 27.756 3.880 ( 17.449 -4.080 -1.781) 18.008 4.345 ( -14.041 18.510 -1.095) 23.259 5.098 ( 8.948 11.989 0.675) 14.975 5.807 ( 8.279 -3.922 -2.725) 9.557 6.527 ( -1.440 -0.376 -1.788) 2.326 6.818 ( -6.976 2.557 -4.886) 8.893 ======================= Grid point 279 (94/344) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 5.066 7.292 2.043) 9.112 1.434 ( 10.332 16.431 1.167) 19.445 2.199 ( 9.765 19.265 -0.811) 21.614 4.141 ( 2.767 8.540 -2.963) 9.453 4.309 ( 6.194 1.320 0.764) 6.379 5.319 ( 3.744 7.096 0.779) 8.061 5.945 ( 10.192 -2.114 3.732) 11.058 6.491 ( -2.287 1.646 -2.039) 3.478 6.704 ( -6.275 3.494 -6.118) 9.435 ======================= Grid point 280 (95/344) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 5.866 5.773 -0.318) 8.237 1.754 ( 6.263 16.870 0.657) 18.007 2.531 ( 10.826 11.651 -1.612) 15.986 4.102 ( -13.600 15.882 -1.107) 20.939 4.594 ( 23.123 -9.095 -0.164) 24.848 5.386 ( 0.948 -0.359 1.269) 1.624 6.099 ( 0.958 7.540 4.894) 9.040 6.487 ( 1.656 1.204 -1.913) 2.802 6.642 ( -1.233 1.510 -5.146) 5.502 ======================= Grid point 281 (96/344) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 5.805 4.495 -1.575) 7.509 1.991 ( 1.322 16.537 0.324) 16.593 2.796 ( 10.241 5.542 -1.677) 11.764 4.036 ( -11.205 15.180 -0.671) 18.880 4.831 ( 14.096 -11.514 0.760) 18.216 5.417 ( 4.766 -0.594 0.062) 4.803 6.147 ( -8.063 12.740 1.535) 15.155 6.548 ( 4.424 -0.987 0.498) 4.560 6.652 ( 3.467 -0.630 -2.904) 4.566 ======================= Grid point 282 (97/344) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 4.871 3.215 -1.709) 6.081 2.137 ( -2.895 15.226 0.217) 15.500 2.985 ( 8.146 1.014 -1.027) 8.273 4.015 ( -8.991 15.738 -0.723) 18.140 4.856 ( 4.034 -12.480 0.660) 13.132 5.556 ( 10.012 0.566 -1.293) 10.111 6.106 ( -10.176 11.185 -0.412) 15.127 6.604 ( 2.866 -1.323 1.209) 3.380 6.711 ( 4.572 -1.501 -0.460) 4.834 ======================= Grid point 283 (98/344) ======================= q-point: ( 0.60 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 2.575 1.435 -1.178) 3.175 2.203 ( -6.134 13.517 0.182) 14.845 3.092 ( 5.118 -2.267 -0.091) 5.598 4.021 ( -8.715 16.005 -0.956) 18.249 4.787 ( 2.749 -10.705 -0.832) 11.083 5.714 ( 8.003 -1.854 -1.559) 8.361 6.031 ( -9.908 10.596 -0.824) 14.530 6.629 ( 1.425 -2.124 1.066) 2.771 6.765 ( 3.233 -1.766 1.073) 3.837 ======================= Grid point 284 (99/344) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -0.821 -0.698 -0.577) 1.222 2.199 ( -8.926 11.818 0.074) 14.810 3.116 ( 1.375 -4.619 0.717) 4.872 4.016 ( -9.193 14.785 -1.089) 17.444 4.754 ( 4.840 -7.661 -2.047) 9.290 5.730 ( -0.961 -6.863 -1.041) 7.008 6.012 ( -5.139 12.955 -1.288) 13.996 6.619 ( -0.106 -2.642 0.752) 2.749 6.795 ( 2.167 -2.793 1.950) 4.037 ======================= Grid point 285 (100/344) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -4.367 -2.378 -0.312) 4.983 2.127 ( -11.963 9.858 -0.100) 15.502 3.046 ( -3.615 -6.341 1.041) 7.373 4.005 ( -8.026 14.556 -0.869) 16.644 4.772 ( 5.955 -7.142 -2.458) 9.618 5.584 ( -5.597 -7.795 -0.388) 9.605 6.054 ( -5.488 12.559 -1.782) 13.821 6.583 ( -0.931 -2.747 0.533) 2.948 6.802 ( 1.879 -4.065 2.303) 5.036 ======================= Grid point 286 (101/344) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -7.500 -2.930 -0.376) 8.061 1.975 ( -15.336 7.087 -0.196) 16.896 2.867 ( -9.704 -6.876 0.729) 11.915 4.035 ( -6.364 17.077 -0.425) 18.229 4.755 ( 3.427 -13.721 -2.023) 14.287 5.421 ( -4.010 -5.176 -0.067) 6.548 6.039 ( -9.649 11.747 -1.918) 15.322 6.543 ( -0.665 -2.338 0.496) 2.481 6.803 ( 2.406 -4.457 1.986) 5.440 ======================= Grid point 287 (102/344) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -10.120 -2.103 -0.242) 10.339 1.733 ( -18.340 3.486 -0.019) 18.668 2.580 ( -16.162 -5.107 0.106) 16.950 4.121 ( -6.008 21.244 -0.178) 22.078 4.567 ( -2.821 -22.606 -1.239) 22.815 5.362 ( -0.331 -1.084 0.191) 1.149 5.949 ( -10.893 8.860 -1.153) 14.088 6.522 ( 0.189 -1.352 0.253) 1.389 6.812 ( 2.652 -3.703 0.496) 4.581 ======================= Grid point 288 (103/344) ======================= q-point: (-0.07 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -11.704 0.390 0.921) 11.746 1.414 ( -20.021 0.321 0.518) 20.030 2.211 ( -22.402 -0.519 -0.302) 22.410 4.194 ( -8.757 -2.339 -1.411) 9.173 4.292 ( -3.666 3.657 0.526) 5.205 5.307 ( -7.636 -0.087 0.306) 7.643 5.887 ( -1.762 3.585 1.324) 4.208 6.522 ( 0.936 -0.651 -0.730) 1.354 6.813 ( 1.490 -3.066 -2.908) 4.481 ======================= Grid point 293 (104/344) ======================= q-point: ( 0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.000 9.245 3.461) 9.871 1.147 ( 0.000 15.738 1.385) 15.799 2.048 ( 0.000 27.019 -0.099) 27.019 3.673 ( -0.000 -3.026 -1.388) 3.329 4.739 ( 0.000 22.885 -2.195) 22.990 5.085 ( 0.000 10.255 0.751) 10.283 5.664 ( -0.000 -7.858 0.222) 7.861 6.530 ( 0.000 0.171 -1.422) 1.432 6.887 ( 0.000 2.158 -4.927) 5.379 ======================= Grid point 294 (105/344) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 1.341 8.782 1.485) 9.007 1.399 ( 9.946 14.200 1.039) 17.368 2.320 ( 1.891 22.733 -0.827) 22.827 3.788 ( 16.073 -3.548 -1.467) 16.525 4.711 ( -18.570 17.224 -0.990) 25.348 5.321 ( 5.895 8.813 0.574) 10.619 5.691 ( 12.861 -6.061 2.407) 14.420 6.526 ( -0.796 1.287 -0.854) 1.738 6.839 ( -5.735 3.001 -4.926) 8.134 ======================= Grid point 295 (106/344) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 2.761 7.461 -0.345) 7.963 1.745 ( 12.275 13.426 0.614) 18.202 2.553 ( 2.561 16.571 -1.515) 16.836 4.095 ( 22.788 -4.392 -1.361) 23.247 4.542 ( -17.255 13.303 0.104) 21.788 5.389 ( -0.743 0.170 1.402) 1.595 5.971 ( 16.630 1.878 2.332) 16.897 6.522 ( -1.541 2.301 -0.209) 2.778 6.735 ( -7.232 3.464 -4.530) 9.209 ======================= Grid point 296 (107/344) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 3.801 5.976 -1.454) 7.230 2.072 ( 8.633 13.839 0.363) 16.315 2.734 ( 3.763 9.713 -1.738) 10.561 4.398 ( -13.347 11.570 0.711) 17.679 4.433 ( 20.511 -5.347 -0.834) 21.212 5.372 ( -0.296 -0.707 0.508) 0.920 6.255 ( 10.787 3.832 2.575) 11.733 6.503 ( -3.341 1.905 -0.785) 3.925 6.649 ( -3.509 2.475 -2.933) 5.200 ======================= Grid point 297 (108/344) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 4.161 4.518 -1.665) 6.364 2.311 ( 2.039 14.393 0.283) 14.539 2.873 ( 5.391 3.287 -1.288) 6.444 4.325 ( -9.024 12.189 0.691) 15.181 4.644 ( 9.767 -6.746 -0.292) 11.874 5.405 ( 5.432 -0.050 -1.070) 5.536 6.376 ( -7.813 9.131 0.369) 12.024 6.496 ( 7.105 -3.821 0.228) 8.071 6.644 ( 1.143 0.919 -0.658) 1.607 ======================= Grid point 298 (109/344) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 3.217 2.784 -1.309) 4.451 2.436 ( -3.762 13.708 0.196) 14.217 2.976 ( 5.506 -1.305 -0.426) 5.675 4.324 ( -7.250 14.243 -0.138) 15.983 4.655 ( 1.760 -7.350 -0.212) 7.560 5.533 ( 9.077 -1.483 -1.847) 9.381 6.293 ( -9.281 7.880 -1.210) 12.235 6.572 ( 3.429 -2.175 1.350) 4.279 6.688 ( 3.486 -1.187 0.609) 3.732 ======================= Grid point 299 (110/344) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 0.723 0.809 -0.839) 1.371 2.468 ( -7.344 12.019 0.077) 14.086 3.030 ( 3.593 -3.908 0.305) 5.318 4.317 ( -9.219 12.140 -1.159) 15.288 4.629 ( 2.763 -3.390 -0.180) 4.376 5.622 ( 4.655 -5.229 -1.774) 7.222 6.234 ( -6.653 9.844 -1.395) 11.963 6.587 ( 0.858 -2.578 1.170) 2.958 6.728 ( 2.804 -2.904 1.333) 4.251 ======================= Grid point 300 (111/344) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -2.540 -0.702 -0.559) 2.694 2.424 ( -10.215 9.584 -0.035) 14.007 3.021 ( 0.165 -5.046 0.530) 5.076 4.263 ( -7.279 8.753 -0.785) 11.411 4.664 ( 1.807 0.287 -0.784) 1.990 5.569 ( -2.073 -7.405 -1.132) 7.772 6.250 ( -3.826 11.393 -1.648) 12.131 6.564 ( -0.336 -3.582 1.034) 3.743 6.736 ( 1.685 -4.023 1.449) 4.596 ======================= Grid point 301 (112/344) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -5.577 -0.994 -0.538) 5.691 2.296 ( -13.470 5.517 -0.040) 14.556 2.936 ( -4.620 -4.149 0.102) 6.210 4.264 ( -2.742 9.363 0.390) 9.764 4.646 ( -2.440 -3.731 -1.323) 4.650 5.439 ( -4.037 -4.636 -0.500) 6.168 6.277 ( -5.981 9.724 -1.190) 11.479 6.521 ( -0.011 -3.979 0.852) 4.069 6.727 ( 1.682 -3.726 0.691) 4.146 ======================= Grid point 302 (113/344) ======================= q-point: (-0.13 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -8.040 0.110 -0.529) 8.058 2.062 ( -16.519 0.215 0.162) 16.521 2.780 ( -10.240 -0.632 -0.689) 10.282 4.330 ( 0.800 -0.787 1.202) 1.645 4.503 ( -8.042 2.134 -1.219) 8.409 5.365 ( -1.530 0.013 0.004) 1.530 6.195 ( -10.060 2.013 0.826) 10.292 6.506 ( 0.493 -0.634 0.115) 0.811 6.734 ( 2.417 -1.694 -1.283) 3.219 ======================= Grid point 303 (114/344) ======================= q-point: (-0.07 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -9.683 2.377 -0.008) 9.970 1.740 ( -18.209 -3.134 0.538) 18.484 2.564 ( -16.011 4.104 -1.221) 16.574 4.119 ( -6.105 -20.267 -0.374) 21.170 4.589 ( -3.096 23.977 0.632) 24.184 5.366 ( -0.310 1.172 0.557) 1.334 6.002 ( -9.654 -5.422 3.519) 11.618 6.512 ( -0.112 0.959 -0.646) 1.162 6.756 ( 1.583 0.189 -4.291) 4.577 ======================= Grid point 309 (115/344) ======================= q-point: ( 0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 8.834 0.240) 8.837 1.443 ( 0.000 12.702 0.882) 12.733 2.530 ( 0.000 21.229 -1.211) 21.264 3.610 ( -0.000 -2.192 -1.284) 2.541 5.143 ( 0.000 17.086 -1.790) 17.180 5.289 ( 0.000 9.263 0.579) 9.281 5.483 ( -0.000 -10.133 3.762) 10.809 6.547 ( 0.000 2.125 -0.329) 2.151 6.898 ( 0.000 2.249 -4.258) 4.816 ======================= Grid point 310 (116/344) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 0.436 8.089 -0.936) 8.155 1.659 ( 9.947 10.920 0.593) 14.783 2.715 ( -0.813 17.345 -1.640) 17.442 3.719 ( 14.528 -2.333 -1.153) 14.759 4.967 ( -18.579 6.405 0.860) 19.671 5.423 ( -1.234 2.017 1.136) 2.623 5.673 ( 19.486 3.269 1.064) 19.787 6.566 ( -0.694 2.823 0.267) 2.920 6.863 ( -4.682 2.492 -3.550) 6.382 ======================= Grid point 311 (117/344) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 1.343 6.877 -1.587) 7.184 1.980 ( 13.809 9.505 0.343) 16.768 2.835 ( -1.840 12.457 -1.797) 12.719 4.014 ( 20.995 -2.759 -0.618) 21.184 4.730 ( -14.166 3.777 1.441) 14.732 5.416 ( -2.921 3.351 0.126) 4.447 6.018 ( 16.633 0.934 0.946) 16.686 6.577 ( -1.661 2.827 0.691) 3.351 6.776 ( -6.691 3.336 -2.799) 7.983 ======================= Grid point 312 (118/344) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 2.370 5.375 -1.559) 6.078 2.304 ( 11.931 8.818 0.332) 14.840 2.894 ( -1.908 7.317 -1.530) 7.715 4.332 ( 17.017 -3.317 0.940) 17.363 4.580 ( -7.370 4.412 0.136) 8.591 5.396 ( -2.746 3.566 -0.884) 4.587 6.273 ( 12.930 -2.378 0.878) 13.176 6.562 ( -4.043 3.354 0.464) 5.273 6.696 ( -4.984 3.562 -1.616) 6.335 ======================= Grid point 313 (119/344) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 2.722 3.609 -1.131) 4.660 2.554 ( 5.662 9.071 0.392) 10.700 2.914 ( -0.240 1.740 -0.916) 1.981 4.486 ( 2.154 1.877 3.177) 4.273 4.577 ( 1.633 1.207 -2.533) 3.246 5.411 ( 2.412 1.854 -1.485) 3.386 6.411 ( 4.836 -3.331 -0.358) 5.884 6.531 ( -2.780 4.935 0.802) 5.720 6.664 ( -1.440 1.098 -0.188) 1.821 ======================= Grid point 314 (120/344) ======================= q-point: ( 0.67 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 1.677 1.757 -0.698) 2.527 2.676 ( -2.764 9.745 0.169) 10.131 2.926 ( 3.118 -3.464 -0.126) 4.663 4.535 ( -5.983 3.373 -1.657) 7.065 4.575 ( 3.233 1.987 1.654) 4.139 5.487 ( 5.142 -1.177 -1.572) 5.504 6.399 ( -3.336 3.351 -1.282) 4.899 6.561 ( 0.463 0.569 1.254) 1.453 6.660 ( 1.556 -2.158 0.585) 2.724 ======================= Grid point 315 (121/344) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -0.664 0.420 -0.468) 0.915 2.663 ( -7.767 6.419 0.039) 10.076 2.948 ( 3.149 -3.729 0.123) 4.883 4.426 ( -6.778 1.346 -0.155) 6.912 4.668 ( 1.992 3.763 -0.102) 4.258 5.518 ( 0.973 -2.698 -1.190) 3.105 6.394 ( -2.146 6.605 -1.357) 7.076 6.545 ( -1.522 -2.648 1.308) 3.322 6.672 ( 2.156 -2.810 0.582) 3.589 ======================= Grid point 316 (122/344) ======================= q-point: (-0.20 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -3.373 0.227 -0.495) 3.417 2.537 ( -10.569 0.135 0.181) 10.571 2.953 ( -0.268 -0.481 -0.410) 0.686 4.351 ( -3.507 0.877 1.438) 3.890 4.688 ( -1.706 -0.099 -1.218) 2.099 5.477 ( -3.089 0.617 -0.724) 3.232 6.436 ( -2.565 7.586 -0.943) 8.063 6.471 ( -0.601 -6.952 1.457) 7.128 6.681 ( 1.097 -1.018 -0.263) 1.520 ======================= Grid point 317 (123/344) ======================= q-point: (-0.13 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -5.677 1.234 -0.708) 5.853 2.300 ( -13.425 -5.352 0.294) 14.456 2.921 ( -4.788 3.230 -1.194) 5.898 4.278 ( -3.483 -9.218 1.452) 9.960 4.658 ( -1.386 5.967 -0.169) 6.128 5.438 ( -4.243 4.915 -0.565) 6.517 6.316 ( -6.106 -8.377 2.152) 10.587 6.507 ( 0.607 4.167 -0.440) 4.234 6.697 ( 1.101 1.546 -1.870) 2.664 ======================= Grid point 318 (124/344) ======================= q-point: (-0.07 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -7.308 2.977 -0.813) 7.933 1.982 ( -15.186 -7.076 0.404) 16.758 2.837 ( -9.766 6.252 -1.782) 11.732 4.042 ( -6.741 -16.695 0.116) 18.005 4.800 ( 3.442 15.934 1.831) 16.404 5.419 ( -3.574 5.040 -0.167) 6.180 6.093 ( -8.758 -11.702 2.774) 14.877 6.539 ( -0.785 2.685 0.161) 2.802 6.734 ( 1.200 3.330 -3.848) 5.228 ======================= Grid point 325 (125/344) ======================= q-point: ( 0.40 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.000 7.691 -1.557) 7.847 1.670 ( 0.000 9.264 0.545) 9.280 2.886 ( 0.000 15.255 -1.808) 15.362 3.564 ( -0.000 -1.556 -1.122) 1.918 5.197 ( -0.000 -10.644 4.102) 11.407 5.461 ( 0.000 7.270 0.422) 7.282 5.518 ( 0.000 11.155 -1.446) 11.248 6.606 ( 0.000 3.386 0.621) 3.443 6.912 ( 0.000 1.667 -2.839) 3.293 ======================= Grid point 326 (126/344) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -0.023 6.740 -1.755) 6.965 1.847 ( 9.827 7.412 0.371) 12.315 2.993 ( -2.508 11.512 -1.809) 11.920 3.677 ( 14.043 -1.125 -0.798) 14.110 4.962 ( -12.184 -6.333 3.144) 14.087 5.522 ( -2.138 7.176 -0.291) 7.494 5.759 ( 13.873 3.553 -0.123) 14.321 6.634 ( -1.025 3.188 0.827) 3.450 6.886 ( -3.565 1.898 -2.222) 4.610 ======================= Grid point 327 (127/344) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.574 5.326 -1.399) 5.537 2.134 ( 14.396 5.605 0.236) 15.450 3.024 ( -3.956 7.453 -1.504) 8.571 3.978 ( 20.037 -0.594 -0.163) 20.047 4.729 ( -9.137 -3.761 2.108) 10.103 5.529 ( -5.203 7.133 -0.824) 8.868 6.015 ( 13.995 -1.599 0.543) 14.097 6.638 ( -2.054 2.458 0.701) 3.279 6.822 ( -5.200 2.679 -1.630) 6.072 ======================= Grid point 328 (128/344) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 1.427 3.519 -0.751) 3.871 2.434 ( 13.643 3.926 0.231) 14.199 3.000 ( -4.754 4.041 -0.956) 6.312 4.309 ( 16.749 0.055 0.644) 16.761 4.596 ( -3.307 -1.887 0.571) 3.850 5.486 ( -5.822 5.013 -0.723) 7.717 6.217 ( 11.532 -2.944 0.570) 11.916 6.620 ( -2.598 1.848 0.268) 3.199 6.752 ( -5.270 2.550 -0.914) 5.925 ======================= Grid point 329 (129/344) ======================= q-point: ( 0.67 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 1.730 1.668 -0.218) 2.412 2.674 ( 9.879 2.682 0.206) 10.239 2.935 ( -5.325 0.881 -0.404) 5.413 4.527 ( 6.370 0.894 0.932) 6.499 4.572 ( 1.486 -0.598 -0.556) 1.696 5.451 ( -1.358 2.127 -0.306) 2.542 6.359 ( 6.891 -1.477 0.246) 7.051 6.597 ( -1.399 1.328 -0.042) 1.930 6.681 ( -4.669 0.649 -0.223) 4.719 ======================= Grid point 330 (130/344) ======================= q-point: (-0.27 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 0.914 0.394 0.003) 0.996 2.827 ( -6.173 -2.322 0.001) 6.596 2.837 ( 6.095 2.290 -0.001) 6.511 4.536 ( -3.458 0.431 0.113) 3.487 4.630 ( 3.282 -0.564 -0.136) 3.333 5.479 ( 2.256 1.046 0.031) 2.487 6.427 ( 1.589 0.643 -0.051) 1.715 6.596 ( -4.595 -0.717 0.269) 4.658 6.612 ( 2.160 -0.268 -0.228) 2.188 ======================= Grid point 331 (131/344) ======================= q-point: (-0.20 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -0.871 0.214 -0.085) 0.901 2.665 ( -7.640 -6.502 0.193) 10.034 2.942 ( 2.791 3.472 -0.392) 4.472 4.456 ( -6.793 0.473 2.322) 7.195 4.645 ( 2.607 -4.878 -2.041) 5.896 5.533 ( 0.536 4.347 0.071) 4.381 6.420 ( -1.303 -5.423 0.799) 5.635 6.525 ( -1.994 1.751 -0.261) 2.666 6.658 ( 1.828 1.709 -0.587) 2.570 ======================= Grid point 332 (132/344) ======================= q-point: (-0.13 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -2.947 1.101 -0.447) 3.178 2.428 ( -10.106 -9.764 0.239) 14.054 3.003 ( -0.380 4.864 -0.957) 4.972 4.294 ( -8.032 -9.483 1.687) 12.541 4.666 ( 3.659 1.986 -0.385) 4.181 5.577 ( -2.928 8.062 -0.408) 8.587 6.287 ( -3.321 -11.684 1.456) 12.234 6.550 ( 0.080 3.960 -0.162) 3.964 6.702 ( 0.852 3.223 -1.374) 3.606 ======================= Grid point 333 (133/344) ======================= q-point: (-0.07 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -4.742 2.539 -0.958) 5.464 2.131 ( -11.818 -10.039 0.247) 15.508 3.016 ( -4.189 6.274 -1.557) 7.703 4.020 ( -8.528 -14.727 0.307) 17.021 4.824 ( 7.411 8.978 2.013) 11.814 5.580 ( -5.971 8.117 -0.722) 10.103 6.093 ( -5.117 -13.397 1.462) 14.416 6.583 ( -0.565 2.835 0.536) 2.940 6.746 ( 0.746 4.018 -2.393) 4.735 ======================= Grid point 341 (134/344) ======================= q-point: ( 0.47 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.000 5.802 -1.598) 6.018 1.824 ( 0.000 5.682 0.331) 5.691 3.122 ( 0.000 9.476 -1.608) 9.611 3.531 ( -0.000 -1.009 -0.664) 1.207 5.006 ( -0.000 -9.996 3.854) 10.713 5.584 ( 0.000 4.627 0.210) 4.632 5.700 ( 0.000 7.325 -1.342) 7.447 6.678 ( 0.000 2.800 0.825) 2.919 6.923 ( 0.000 1.210 -1.795) 2.165 ======================= Grid point 342 (135/344) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -0.235 4.341 -1.007) 4.462 1.962 ( 9.680 3.742 0.163) 10.380 3.155 ( -3.836 5.754 -1.214) 7.022 3.662 ( 14.539 0.002 -0.179) 14.540 4.843 ( -8.240 -6.306 2.789) 10.745 5.663 ( -0.244 6.371 -0.232) 6.380 5.796 ( 7.692 0.162 -0.180) 7.696 6.693 ( -1.264 1.825 0.536) 2.284 6.905 ( -2.623 1.351 -1.395) 3.263 ======================= Grid point 343 (136/344) ======================= q-point: ( 0.60 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 0.159 2.459 -0.199) 2.472 2.209 ( 14.443 1.780 0.037) 14.552 3.117 ( -4.738 2.751 -0.655) 5.518 3.978 ( 19.951 0.279 0.121) 19.953 4.665 ( -6.962 -2.950 1.633) 7.735 5.650 ( -6.606 4.251 -0.059) 7.856 5.977 ( 12.897 -1.863 0.429) 13.038 6.676 ( -2.206 0.780 0.002) 2.340 6.854 ( -4.239 1.314 -0.931) 4.535 ======================= Grid point 344 (137/344) ======================= q-point: (-0.33 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.972 0.518 0.438) 1.185 2.471 ( 13.927 -0.146 -0.045) 13.927 3.042 ( -5.512 0.542 -0.123) 5.540 4.312 ( 16.744 -0.710 -0.529) 16.768 4.573 ( -2.010 0.102 1.225) 2.356 5.549 ( -6.876 0.610 0.749) 6.943 6.185 ( 11.476 -0.255 0.408) 11.486 6.635 ( -2.449 -0.263 -0.487) 2.511 6.778 ( -5.203 0.407 -0.466) 5.240 ======================= Grid point 345 (138/344) ======================= q-point: (-0.27 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 1.574 -0.817 0.681) 1.900 2.669 ( 9.686 -3.129 -0.265) 10.182 2.943 ( -5.339 -0.032 0.346) 5.351 4.476 ( 5.847 -2.936 -2.622) 7.049 4.616 ( 2.114 1.967 2.479) 3.806 5.470 ( -1.229 -0.788 1.319) 1.968 6.361 ( 7.296 1.485 0.452) 7.459 6.587 ( -1.609 -1.913 -0.902) 2.657 6.683 ( -4.905 -0.347 -0.045) 4.918 ======================= Grid point 346 (139/344) ======================= q-point: (-0.20 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 1.348 -1.051 0.572) 1.802 2.670 ( -2.274 -9.781 -0.281) 10.046 2.932 ( 2.229 3.672 0.391) 4.313 4.519 ( 4.069 -4.892 -2.972) 7.023 4.588 ( -6.061 -0.368 2.744) 6.664 5.520 ( 4.900 2.169 1.188) 5.488 6.422 ( -3.034 -2.686 0.630) 4.101 6.535 ( 0.839 -1.461 -0.970) 1.944 6.651 ( 0.725 1.984 -0.075) 2.113 ======================= Grid point 347 (140/344) ======================= q-point: (-0.13 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.144 -0.235 0.196) 0.338 2.467 ( -7.146 -12.202 -0.017) 14.140 3.026 ( 2.771 4.242 -0.077) 5.068 4.339 ( -8.479 -13.617 0.460) 16.047 4.626 ( 3.476 5.522 -0.153) 6.527 5.649 ( 3.748 5.786 0.447) 6.908 6.256 ( -6.217 -10.289 0.390) 12.028 6.570 ( 1.282 2.473 -0.291) 2.801 6.707 ( 1.951 2.879 -0.366) 3.497 ======================= Grid point 348 (141/344) ======================= q-point: (-0.07 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -1.619 1.139 -0.414) 2.022 2.199 ( -8.783 -12.011 0.086) 14.880 3.100 ( 0.412 5.021 -0.608) 5.075 4.031 ( -9.332 -15.025 0.158) 17.688 4.786 ( 6.667 8.539 0.796) 10.862 5.738 ( -2.015 7.301 -0.423) 7.586 6.035 ( -4.620 -13.681 0.534) 14.450 6.613 ( 0.548 2.495 0.258) 2.567 6.761 ( 1.046 3.012 -0.791) 3.285 ======================= Grid point 357 (142/344) ======================= q-point: ( 0.53 0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 0.000 2.715 -0.306) 2.732 1.902 ( 0.000 1.842 0.005) 1.842 3.246 ( 0.000 3.682 -0.776) 3.763 3.517 ( -0.000 -0.156 0.333) 0.368 4.877 ( -0.000 -4.800 2.684) 5.500 5.647 ( 0.000 1.526 -0.134) 1.532 5.794 ( 0.000 2.724 -0.186) 2.731 6.718 ( 0.000 0.669 0.132) 0.682 6.934 ( 0.000 0.891 -1.114) 1.427 ======================= Grid point 358 (143/344) ======================= q-point: (-0.40 -0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -0.351 0.715 0.511) 0.946 1.999 ( 9.647 -0.111 -0.142) 9.649 3.213 ( -4.394 0.671 -0.165) 4.448 3.668 ( 14.745 0.229 0.632) 14.760 4.780 ( -7.182 -1.285 1.740) 7.501 5.754 ( 10.341 -0.267 -0.057) 10.344 5.775 ( -4.051 0.629 0.525) 4.133 6.707 ( -1.226 -0.437 -0.423) 1.369 6.918 ( -2.307 0.622 -0.764) 2.509 ======================= Grid point 359 (144/344) ======================= q-point: (-0.33 -0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 0.030 -1.318 1.121) 1.730 2.207 ( 14.452 -1.947 -0.172) 14.583 3.129 ( -4.811 -1.562 0.293) 5.067 3.979 ( 19.341 -0.266 0.251) 19.345 4.658 ( -6.457 1.277 1.016) 6.660 5.664 ( -6.457 -3.477 1.188) 7.429 5.975 ( 12.880 1.514 0.189) 12.970 6.666 ( -2.112 -1.378 -0.842) 2.659 6.860 ( -4.291 -0.204 -0.408) 4.315 ======================= Grid point 360 (145/344) ======================= q-point: (-0.27 -0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 1.172 -2.743 1.327) 3.264 2.428 ( 13.488 -4.088 -0.225) 14.096 3.019 ( -4.877 -3.128 0.607) 5.826 4.282 ( 14.049 -0.533 -1.530) 14.142 4.611 ( -0.653 1.398 1.672) 2.275 5.514 ( -5.544 -4.638 1.680) 7.421 6.215 ( 11.685 2.562 0.351) 11.967 6.604 ( -2.549 -2.134 -1.068) 3.492 6.763 ( -5.463 -1.570 -0.029) 5.685 ======================= Grid point 361 (146/344) ======================= q-point: (-0.20 -0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 2.396 -3.025 1.196) 4.040 2.544 ( 5.614 -9.024 -0.424) 10.637 2.936 ( -0.623 -1.214 0.976) 1.678 4.408 ( 3.217 -1.809 -3.411) 5.025 4.640 ( 0.853 -1.526 2.813) 3.312 5.449 ( 2.696 -1.935 1.671) 3.715 6.420 ( 7.335 3.589 0.519) 8.182 6.506 ( -4.749 -5.304 -1.449) 7.266 6.671 ( -2.218 -0.708 0.470) 2.375 ======================= Grid point 362 (147/344) ======================= q-point: (-0.13 -0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 2.741 -2.215 0.885) 3.634 2.431 ( -3.540 -13.651 -0.280) 14.105 2.992 ( 4.693 1.776 0.930) 5.104 4.311 ( -5.103 -12.719 -1.301) 13.766 4.661 ( 0.706 5.745 0.439) 5.805 5.569 ( 8.843 1.383 1.152) 9.025 6.300 ( -8.881 -8.434 -0.712) 12.268 6.551 ( 3.507 2.242 -0.401) 4.181 6.689 ( 2.580 1.768 0.819) 3.233 ======================= Grid point 373 (148/344) ======================= q-point: (-0.40 -0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -0.000 -1.350 1.221) 1.820 1.898 ( -0.000 -2.063 -0.302) 2.085 3.257 ( -0.000 -2.411 0.165) 2.417 3.530 ( -0.000 0.690 1.397) 1.558 4.862 ( 0.000 1.871 1.443) 2.363 5.642 ( -0.000 -1.694 -0.493) 1.764 5.809 ( -0.000 -1.670 1.068) 1.982 6.706 ( -0.000 -1.469 -0.899) 1.722 6.941 ( 0.000 0.382 -0.519) 0.645 ======================= Grid point 374 (149/344) ======================= q-point: (-0.33 -0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -0.363 -3.402 1.677) 3.810 1.957 ( 9.776 -3.859 -0.286) 10.514 3.176 ( -3.808 -4.730 0.603) 6.102 3.679 ( 13.960 0.290 1.271) 14.021 4.819 ( -7.852 4.010 0.743) 8.848 5.669 ( 1.668 -6.041 0.266) 6.273 5.808 ( 5.783 -0.129 0.932) 5.859 6.673 ( -1.161 -2.228 -1.174) 2.773 6.919 ( -2.645 -0.100 -0.259) 2.660 ======================= Grid point 375 (150/344) ======================= q-point: (-0.27 -0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.335 -4.907 1.740) 5.217 2.129 ( 14.420 -5.656 -0.178) 15.490 3.051 ( -4.040 -6.715 0.787) 7.876 3.983 ( 18.657 0.796 0.351) 18.678 4.711 ( -7.982 2.559 0.541) 8.400 5.553 ( -4.732 -7.585 1.200) 9.020 6.014 ( 13.642 1.318 0.451) 13.713 6.616 ( -1.929 -2.506 -1.172) 3.373 6.842 ( -5.218 -1.297 0.069) 5.378 ======================= Grid point 376 (151/344) ======================= q-point: (-0.20 -0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 2.168 -5.242 1.512) 5.870 2.298 ( 11.748 -8.855 -0.215) 14.713 2.925 ( -1.909 -6.730 1.051) 7.074 4.294 ( 12.323 3.231 -2.029) 12.900 4.605 ( -2.969 -4.224 1.967) 5.525 5.419 ( -2.239 -4.793 1.108) 5.406 6.264 ( 12.470 1.042 0.051) 12.513 6.544 ( -3.461 -2.631 -1.039) 4.470 6.725 ( -5.365 -1.990 0.796) 5.777 ======================= Grid point 377 (152/344) ======================= q-point: (-0.13 -0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 4.025 -4.337 1.227) 6.042 2.303 ( 2.101 -14.291 -0.357) 14.449 2.906 ( 5.061 -2.861 1.481) 5.999 4.296 ( -6.863 -8.876 -1.688) 11.346 4.654 ( 7.192 3.492 0.529) 8.012 5.429 ( 6.259 -0.949 0.960) 6.403 6.341 ( -4.311 -9.243 -2.247) 10.444 6.503 ( 3.714 3.096 0.420) 4.853 6.675 ( 0.491 0.656 1.911) 2.079 ======================= Grid point 389 (153/344) ======================= q-point: (-0.33 -0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -0.000 -5.415 1.929) 5.748 1.817 ( -0.000 -5.767 -0.322) 5.776 3.149 ( -0.000 -8.702 0.647) 8.726 3.561 ( 0.000 1.058 1.848) 2.129 4.968 ( 0.000 7.544 0.588) 7.567 5.573 ( -0.000 -4.674 -0.692) 4.725 5.736 ( -0.000 -6.823 1.779) 7.051 6.653 ( -0.000 -2.741 -1.299) 3.034 6.943 ( 0.000 0.137 -0.103) 0.172 ======================= Grid point 390 (154/344) ======================= q-point: (-0.27 -0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( -0.130 -7.011 1.793) 7.237 1.840 ( 9.964 -7.510 -0.210) 12.479 3.023 ( -2.445 -11.101 0.703) 11.389 3.703 ( 13.352 1.147 1.461) 13.480 4.929 ( -11.417 5.481 0.376) 12.670 5.529 ( -1.129 -7.697 0.231) 7.783 5.773 ( 12.409 -4.147 1.027) 13.124 6.611 ( -0.981 -2.736 -1.135) 3.120 6.913 ( -3.498 -0.328 0.102) 3.514 ======================= Grid point 391 (155/344) ======================= q-point: (-0.20 -0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 1.328 -7.580 1.386) 7.819 1.974 ( 13.855 -9.686 -0.125) 16.905 2.866 ( -1.660 -12.198 0.783) 12.335 4.026 ( 19.563 3.202 0.443) 19.828 4.722 ( -13.195 -3.408 0.729) 13.647 5.417 ( -2.637 -5.192 0.190) 5.827 6.012 ( 15.850 -2.068 0.453) 15.991 6.559 ( -1.674 -2.168 -0.847) 2.868 6.817 ( -6.296 -1.274 0.687) 6.460 ======================= Grid point 392 (156/344) ======================= q-point: (-0.13 -0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 4.085 -6.663 0.995) 7.879 2.065 ( 8.575 -14.056 -0.289) 16.468 2.769 ( 4.117 -9.456 1.266) 10.391 4.349 ( -2.181 -0.795 -2.136) 3.154 4.484 ( 8.102 -4.603 2.176) 9.569 5.365 ( 0.534 -0.860 -0.088) 1.017 6.208 ( 8.330 -6.486 -1.558) 10.672 6.507 ( -1.339 -0.369 -0.123) 1.395 6.714 ( -3.664 -0.031 2.357) 4.357 ======================= Grid point 405 (157/344) ======================= q-point: (-0.27 -0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -0.000 -8.761 1.487) 8.887 1.661 ( -0.000 -9.482 -0.218) 9.484 2.913 ( -0.000 -15.163 0.457) 15.170 3.598 ( 0.000 1.339 1.743) 2.198 5.160 ( 0.000 10.435 0.923) 10.476 5.447 ( -0.000 -7.260 -0.737) 7.297 5.553 ( -0.000 -12.486 1.610) 12.590 6.589 ( -0.000 -2.492 -0.856) 2.635 6.946 ( 0.000 0.130 0.070) 0.148 ======================= Grid point 406 (158/344) ======================= q-point: (-0.20 -0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.499 -9.777 0.921) 9.833 1.650 ( 10.076 -11.289 -0.176) 15.133 2.738 ( -0.599 -17.491 0.299) 17.504 3.749 ( 14.069 2.348 1.365) 14.329 4.970 ( -18.711 -4.695 1.274) 19.334 5.406 ( -1.101 -3.185 -0.410) 3.395 5.674 ( 18.966 -5.133 1.026) 19.675 6.558 ( -0.783 -1.738 -0.465) 1.962 6.908 ( -4.339 -0.385 0.239) 4.362 ======================= Grid point 407 (159/344) ======================= q-point: (-0.13 -0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 3.247 -9.320 0.313) 9.874 1.734 ( 12.302 -13.951 -0.266) 18.603 2.578 ( 3.201 -16.694 0.536) 17.006 4.117 ( 22.123 5.364 0.539) 22.770 4.553 ( -17.849 -13.450 1.057) 22.374 5.366 ( -0.743 -0.655 -0.601) 1.159 5.943 ( 14.603 -4.230 -0.082) 15.203 6.523 ( -1.381 -0.922 -0.095) 1.663 6.806 ( -5.890 -0.657 1.533) 6.122 ======================= Grid point 421 (160/344) ======================= q-point: (-0.20 -0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -0.000 -11.309 0.341) 11.314 1.431 ( -0.000 -13.219 -0.203) 13.221 2.543 ( -0.000 -21.662 -0.140) 21.662 3.644 ( 0.000 2.058 1.526) 2.562 5.205 ( -0.000 -17.438 3.583) 17.802 5.273 ( -0.000 -9.313 -0.762) 9.344 5.444 ( 0.000 10.727 0.427) 10.736 6.550 ( -0.000 -0.882 -0.068) 0.885 6.946 ( 0.000 -0.140 -0.302) 0.333 ======================= Grid point 422 (161/344) ======================= q-point: (-0.13 -0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 1.586 -11.728 -0.338) 11.839 1.384 ( 9.974 -14.845 -0.236) 17.886 2.327 ( 2.365 -23.216 -0.230) 23.337 3.819 ( 15.881 3.649 1.145) 16.335 4.744 ( -19.768 -16.955 1.798) 26.105 5.310 ( 5.178 -8.614 -0.399) 10.058 5.687 ( 12.134 6.330 2.031) 13.836 6.538 ( -0.866 -0.078 0.184) 0.888 6.898 ( -4.586 -0.703 -0.079) 4.640 ======================= Grid point 437 (162/344) ======================= q-point: (-0.13 -0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( -0.000 -12.951 -0.688) 12.969 1.129 ( -0.000 -16.382 -0.117) 16.383 2.041 ( -0.000 -27.671 -0.663) 27.679 3.704 ( 0.000 2.879 1.256) 3.141 4.802 ( -0.000 -23.065 3.178) 23.283 5.067 ( -0.000 -10.289 -0.745) 10.316 5.711 ( 0.000 12.415 4.374) 13.163 6.551 ( 0.000 0.789 0.264) 0.832 6.932 ( 0.000 -0.632 -1.796) 1.904 ======================= Grid point 486 (163/344) ======================= q-point: ( 0.13 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.187 ( -0.000 -0.000 7.926) 7.926 0.187 ( -0.000 -0.000 7.926) 7.926 0.359 ( -0.000 -0.000 15.209) 15.209 3.843 ( 0.000 0.000 -0.680) 0.680 3.843 ( 0.000 0.000 -0.680) 0.680 4.649 ( -0.000 -0.000 0.465) 0.465 4.649 ( -0.000 -0.000 0.465) 0.465 6.603 ( 0.000 0.000 -2.132) 2.132 7.011 ( -0.000 -0.000 1.245) 1.245 ======================= Grid point 487 (164/344) ======================= q-point: ( 0.20 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 3.425 1.978 11.651) 12.304 0.469 ( 14.972 8.644 4.104) 17.769 0.770 ( 28.523 16.468 2.977) 33.070 3.822 ( -1.603 -0.925 -0.706) 1.981 4.025 ( 14.377 8.301 -0.970) 16.630 4.708 ( 4.795 2.769 0.449) 5.556 5.393 ( 36.126 20.858 -27.300) 49.854 6.580 ( -1.392 -0.804 -2.128) 2.667 6.889 ( -9.447 -5.454 2.684) 11.234 ======================= Grid point 488 (165/344) ======================= q-point: ( 0.27 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 6.871 3.967 7.450) 10.883 0.836 ( 15.066 8.698 2.647) 17.597 1.432 ( 26.969 15.570 0.952) 31.155 3.772 ( -2.278 -1.315 -0.787) 2.746 4.425 ( 18.976 10.956 -0.817) 21.927 4.860 ( 7.806 4.507 0.452) 9.024 5.905 ( 16.500 9.526 -12.763) 22.932 6.503 ( -5.675 -3.276 -1.422) 6.705 6.679 ( -6.498 -3.752 -2.018) 7.770 ======================= Grid point 489 (166/344) ======================= q-point: ( 0.33 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 8.101 4.677 3.256) 9.904 1.177 ( 13.381 7.726 1.706) 15.545 2.012 ( 22.591 13.043 -0.383) 26.088 3.715 ( -2.237 -1.292 -0.891) 2.733 4.858 ( 18.084 10.441 -1.813) 20.961 5.059 ( 8.801 5.081 0.457) 10.172 6.047 ( -6.440 -3.718 9.213) 11.839 6.400 ( 3.660 2.113 -9.915) 10.778 6.604 ( 0.175 0.101 -5.299) 5.303 ======================= Grid point 490 (167/344) ======================= q-point: ( 0.40 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 7.614 4.396 0.156) 8.794 1.464 ( 10.738 6.200 0.937) 12.435 2.476 ( 17.574 10.146 -1.407) 20.342 3.665 ( -1.735 -1.002 -1.092) 2.282 5.235 ( 14.741 8.511 -2.465) 17.199 5.260 ( 8.130 4.694 0.499) 9.401 5.805 ( -13.476 -7.780 7.643) 17.336 6.511 ( 4.423 2.554 -1.352) 5.283 6.635 ( 4.509 2.603 -6.362) 8.221 ======================= Grid point 491 (168/344) ======================= q-point: ( 0.47 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 6.696 3.866 -1.586) 7.893 1.680 ( 7.572 4.371 0.486) 8.756 2.824 ( 12.881 7.437 -1.612) 14.961 3.629 ( -0.887 -0.512 -1.401) 1.735 5.431 ( 6.270 3.620 0.574) 7.262 5.471 ( -2.175 -1.256 2.287) 3.396 5.583 ( 1.326 0.765 -0.700) 1.683 6.583 ( 2.524 1.457 0.878) 3.044 6.730 ( 4.096 2.365 -2.761) 5.477 ======================= Grid point 492 (169/344) ======================= q-point: ( 0.53 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 5.302 3.061 -1.905) 6.412 1.820 ( 4.322 2.495 0.354) 5.003 3.067 ( 8.425 4.864 -0.963) 9.776 3.613 ( -0.030 -0.017 -1.672) 1.672 5.280 ( -8.555 -4.939 0.905) 9.920 5.551 ( 3.789 2.188 0.639) 4.422 5.741 ( 6.707 3.872 -2.337) 8.090 6.643 ( 2.121 1.225 1.405) 2.824 6.791 ( 1.804 1.042 -0.359) 2.114 ======================= Grid point 493 (170/344) ======================= q-point: ( 0.60 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 2.763 1.595 -1.299) 3.445 1.886 ( 1.282 0.740 0.328) 1.517 3.207 ( 3.668 2.117 0.078) 4.236 3.612 ( 0.429 0.248 -1.727) 1.797 5.119 ( -4.785 -2.763 -2.563) 6.091 5.611 ( 1.146 0.661 0.653) 1.475 5.847 ( 2.955 1.706 -1.483) 3.721 6.677 ( 0.122 0.070 1.106) 1.115 6.826 ( 1.310 0.756 1.264) 1.972 ======================= Grid point 494 (171/344) ======================= q-point: (-0.33 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -0.853 -0.492 -0.566) 1.136 1.883 ( -1.615 -0.932 0.221) 1.877 3.233 ( -1.610 -0.930 0.975) 2.100 3.617 ( 0.463 0.267 -1.562) 1.651 5.048 ( -0.022 -0.013 -4.903) 4.903 5.610 ( -1.453 -0.839 0.610) 1.785 5.865 ( -1.054 -0.609 -0.875) 1.499 6.660 ( -1.597 -0.922 0.619) 1.945 6.862 ( 1.077 0.622 2.312) 2.626 ======================= Grid point 495 (172/344) ======================= q-point: (-0.27 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -4.664 -2.693 -0.305) 5.394 1.811 ( -4.712 -2.720 0.006) 5.441 3.135 ( -7.240 -4.180 1.342) 8.467 3.622 ( 0.494 0.285 -1.347) 1.463 5.086 ( 5.018 2.897 -5.601) 8.059 5.549 ( -3.960 -2.286 0.559) 4.606 5.785 ( -5.785 -3.340 -0.744) 6.721 6.616 ( -2.169 -1.252 0.544) 2.563 6.891 ( 0.607 0.350 2.738) 2.826 ======================= Grid point 496 (173/344) ======================= q-point: (-0.20 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -7.894 -4.557 -0.526) 9.130 1.661 ( -8.148 -4.705 -0.200) 9.411 2.905 ( -13.033 -7.525 1.159) 15.094 3.633 ( 0.934 0.539 -1.242) 1.645 5.233 ( 9.089 5.248 -5.285) 11.750 5.431 ( -6.273 -3.622 0.570) 7.265 5.584 ( -11.288 -6.517 -0.992) 13.072 6.572 ( -1.678 -0.969 0.549) 2.014 6.912 ( 0.290 0.168 3.071) 3.090 ======================= Grid point 497 (174/344) ======================= q-point: (-0.13 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -10.216 -5.898 -0.569) 11.810 1.431 ( -11.519 -6.650 -0.210) 13.302 2.538 ( -18.775 -10.839 0.783) 21.693 3.659 ( 1.732 1.000 -1.258) 2.362 5.243 ( -16.222 -9.366 -3.022) 18.974 5.265 ( -8.090 -4.671 0.659) 9.365 5.464 ( 10.834 6.255 -3.396) 12.963 6.548 ( -0.480 -0.277 0.338) 0.649 6.927 ( 0.017 0.010 3.095) 3.095 ======================= Grid point 502 (175/344) ======================= q-point: ( 0.20 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -0.000 2.722 11.989) 12.294 0.452 ( 0.000 16.521 3.860) 16.966 0.797 ( 0.000 32.399 3.189) 32.555 3.807 ( -0.000 -2.563 -1.011) 2.756 3.950 ( 0.000 11.449 -0.851) 11.481 4.719 ( 0.000 6.054 0.680) 6.092 5.298 ( 0.000 37.237 -20.979) 42.740 6.574 ( 0.000 -1.114 -2.315) 2.569 6.940 ( -0.000 -5.446 1.132) 5.562 ======================= Grid point 503 (176/344) ======================= q-point: ( 0.27 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 2.987 3.870 9.297) 10.504 0.754 ( 10.827 15.655 2.824) 19.242 1.266 ( 14.734 27.327 1.393) 31.077 3.892 ( 1.253 4.879 -2.427) 5.591 4.081 ( 10.932 3.987 -0.034) 11.636 4.864 ( 5.763 10.802 0.727) 12.264 5.670 ( 14.734 16.551 -14.891) 26.697 6.540 ( -1.751 -1.462 -1.917) 2.979 6.802 ( -9.249 -3.299 -0.688) 9.844 ======================= Grid point 504 (177/344) ======================= q-point: ( 0.33 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 6.015 4.680 5.059) 9.148 1.109 ( 10.208 15.582 1.939) 18.729 1.802 ( 18.293 19.473 0.074) 26.718 3.875 ( -9.322 11.234 -1.611) 14.687 4.409 ( 25.116 -6.208 -1.142) 25.897 5.098 ( 5.341 14.002 0.477) 14.994 5.986 ( 12.730 2.586 -1.366) 13.062 6.446 ( -7.274 0.128 -2.989) 7.865 6.629 ( -5.533 0.781 -4.503) 7.176 ======================= Grid point 505 (178/344) ======================= q-point: ( 0.40 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 6.890 4.406 1.374) 8.293 1.425 ( 7.508 15.061 1.105) 16.865 2.276 ( 17.119 13.053 -1.009) 21.551 3.814 ( -9.568 10.915 -1.309) 14.574 4.774 ( 25.013 -8.486 -1.343) 26.448 5.308 ( 4.073 10.074 0.317) 10.871 6.042 ( -9.199 -1.010 8.404) 12.501 6.420 ( 5.926 4.585 -6.543) 9.947 6.587 ( 0.389 1.564 -4.620) 4.893 ======================= Grid point 506 (179/344) ======================= q-point: ( 0.47 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 6.715 3.901 -1.015) 7.832 1.677 ( 4.251 13.790 0.512) 14.440 2.652 ( 14.339 8.133 -1.448) 16.548 3.759 ( -8.315 10.533 -1.325) 13.485 5.072 ( 19.501 -11.179 -0.466) 22.483 5.428 ( 3.172 1.145 0.846) 3.477 5.890 ( -13.153 11.259 2.245) 17.459 6.545 ( 4.164 1.147 0.405) 4.338 6.640 ( 5.777 1.152 -3.727) 6.971 ======================= Grid point 507 (180/344) ======================= q-point: ( 0.53 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 6.082 3.375 -1.908) 7.213 1.854 ( 0.920 12.056 0.288) 12.095 2.931 ( 11.084 4.094 -1.074) 11.864 3.729 ( -6.870 10.899 -1.498) 12.970 5.153 ( 5.555 -16.358 0.749) 17.292 5.524 ( 7.353 2.077 -0.353) 7.649 5.845 ( -8.443 14.521 -1.022) 16.828 6.614 ( 2.832 0.674 1.209) 3.152 6.735 ( 4.845 -0.579 -0.617) 4.918 ======================= Grid point 508 (181/344) ======================= q-point: ( 0.60 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 4.419 2.301 -1.672) 5.256 1.956 ( -2.226 10.218 0.294) 10.462 3.113 ( 7.442 0.383 -0.276) 7.457 3.726 ( -6.063 11.633 -1.625) 13.218 5.037 ( 0.916 -13.960 -1.251) 14.046 5.678 ( 4.841 5.382 -0.516) 7.257 5.840 ( -4.805 7.355 -1.445) 8.903 6.662 ( 1.733 -0.577 1.321) 2.254 6.794 ( 3.004 -0.726 1.023) 3.255 ======================= Grid point 509 (182/344) ======================= q-point: (-0.33 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 1.354 0.372 -1.048) 1.752 1.986 ( -5.148 8.493 0.280) 9.935 3.195 ( 3.262 -2.768 0.490) 4.306 3.732 ( -6.174 11.636 -1.583) 13.267 4.934 ( 2.857 -10.315 -3.360) 11.218 5.756 ( -6.946 10.764 -0.250) 12.812 5.829 ( 2.922 -2.436 -1.375) 4.046 6.667 ( -0.240 -1.701 0.971) 1.974 6.839 ( 2.303 -0.849 2.046) 3.196 ======================= Grid point 510 (183/344) ======================= q-point: (-0.27 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -2.480 -1.932 -0.676) 3.216 1.949 ( -8.118 6.825 0.132) 10.606 3.170 ( -1.976 -5.243 0.940) 5.682 3.732 ( -6.169 11.017 -1.456) 12.711 4.914 ( 6.770 -7.492 -4.083) 10.891 5.677 ( -7.686 1.411 -0.256) 7.819 5.850 ( -2.215 3.670 -1.201) 4.452 6.634 ( -1.434 -2.083 0.802) 2.653 6.870 ( 1.835 -1.699 2.363) 3.441 ======================= Grid point 511 (184/344) ======================= q-point: (-0.20 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -6.124 -3.788 -0.719) 7.236 1.839 ( -11.422 5.015 -0.068) 12.475 3.021 ( -8.310 -7.403 0.873) 11.164 3.736 ( -5.465 11.305 -1.278) 12.622 4.975 ( 10.071 -8.599 -3.421) 13.678 5.532 ( -6.819 -4.004 -0.090) 7.908 5.802 ( -9.589 8.387 -1.525) 12.831 6.589 ( -1.579 -1.947 0.741) 2.614 6.888 ( 1.821 -2.630 2.272) 3.923 ======================= Grid point 512 (185/344) ======================= q-point: (-0.13 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -9.056 -4.718 -0.699) 10.236 1.649 ( -14.881 3.052 -0.098) 15.191 2.737 ( -14.900 -9.106 0.483) 17.469 3.763 ( -4.880 13.018 -1.158) 13.951 4.990 ( 5.385 -18.973 -2.167) 19.841 5.403 ( -2.468 -2.699 0.081) 3.659 5.691 ( -13.720 13.759 -2.048) 19.538 6.552 ( -0.798 -1.371 0.487) 1.660 6.899 ( 1.999 -3.378 1.762) 4.302 ======================= Grid point 518 (186/344) ======================= q-point: ( 0.27 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 0.000 5.067 8.318) 9.740 0.820 ( 0.000 17.128 2.496) 17.309 1.461 ( 0.000 31.070 0.892) 31.083 3.735 ( -0.000 -3.485 -1.217) 3.691 4.279 ( 0.000 20.861 -1.368) 20.906 4.886 ( 0.000 9.468 0.736) 9.497 5.651 ( 0.000 11.016 -8.509) 13.920 6.533 ( -0.000 -1.071 -2.055) 2.317 6.853 ( -0.000 -1.909 -3.287) 3.802 ======================= Grid point 519 (187/344) ======================= q-point: ( 0.33 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 2.036 5.992 5.417) 8.330 1.097 ( 9.831 16.027 1.922) 18.900 1.820 ( 6.456 26.351 -0.029) 27.130 3.859 ( 16.627 -3.675 -1.949) 17.139 4.335 ( -13.006 18.048 -0.646) 22.255 5.105 ( 8.965 11.881 0.628) 14.896 5.784 ( 9.885 1.033 -1.356) 10.031 6.507 ( -1.503 -0.129 -1.781) 2.335 6.760 ( -7.383 1.478 -5.390) 9.260 ======================= Grid point 520 (188/344) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 4.078 5.699 2.136) 7.326 1.448 ( 10.137 16.053 1.181) 19.023 2.189 ( 9.463 18.820 -0.960) 21.087 4.108 ( 3.609 8.035 -2.952) 9.289 4.316 ( 5.524 2.237 0.563) 5.986 5.329 ( 3.875 7.509 0.881) 8.496 5.992 ( 12.783 -2.176 4.680) 13.786 6.464 ( -3.957 3.220 -2.753) 5.797 6.636 ( -6.060 3.625 -5.952) 9.235 ======================= Grid point 521 (189/344) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 5.135 4.958 -0.392) 7.149 1.761 ( 6.091 16.669 0.535) 17.755 2.514 ( 10.728 11.423 -1.428) 15.736 4.089 ( -13.130 16.095 -1.320) 20.813 4.590 ( 22.955 -8.528 -0.414) 24.491 5.402 ( 0.801 -0.282 1.444) 1.675 6.153 ( -0.325 6.033 4.705) 7.657 6.458 ( 2.762 2.612 -3.370) 5.080 6.593 ( -0.387 1.975 -3.384) 3.937 ======================= Grid point 522 (190/344) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 5.518 4.321 -1.610) 7.191 1.994 ( 1.258 16.482 0.186) 16.531 2.780 ( 10.426 5.546 -1.163) 11.866 4.027 ( -11.373 15.686 -0.920) 19.397 4.835 ( 14.634 -11.337 0.027) 18.511 5.419 ( 3.890 -1.322 0.244) 4.116 6.155 ( -9.613 12.630 -0.137) 15.873 6.554 ( 5.826 -1.277 0.675) 6.002 6.629 ( 4.177 0.210 -1.243) 4.363 ======================= Grid point 523 (191/344) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 4.949 3.393 -1.704) 6.238 2.139 ( -2.869 15.212 0.136) 15.481 2.977 ( 8.471 1.152 -0.464) 8.562 4.005 ( -9.312 16.187 -0.985) 18.701 4.857 ( 3.602 -12.685 -0.385) 13.192 5.542 ( 9.776 0.133 -1.200) 9.850 6.096 ( -10.361 11.208 -1.351) 15.323 6.617 ( 2.925 -1.363 1.236) 3.456 6.713 ( 5.255 -1.223 0.759) 5.449 ======================= Grid point 524 (192/344) ======================= q-point: ( 0.67 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 2.817 1.676 -1.308) 3.529 2.205 ( -6.114 13.461 0.188) 14.785 3.093 ( 5.444 -2.110 0.197) 5.842 4.009 ( -8.925 16.252 -1.145) 18.577 4.772 ( 1.898 -10.413 -1.725) 10.724 5.696 ( 8.091 -2.085 -1.697) 8.526 6.020 ( -9.712 10.483 -1.180) 14.339 6.641 ( 1.297 -2.167 1.205) 2.798 6.781 ( 3.638 -1.738 1.674) 4.365 ======================= Grid point 525 (193/344) ======================= q-point: (-0.27 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -0.613 -0.539 -0.980) 1.276 2.201 ( -8.967 11.714 0.145) 14.753 3.124 ( 1.625 -4.555 0.564) 4.869 4.003 ( -9.224 14.965 -1.117) 17.615 4.729 ( 4.113 -6.862 -2.440) 8.364 5.716 ( -0.417 -6.813 -1.500) 6.988 5.998 ( -5.270 12.580 -1.190) 13.691 6.629 ( -0.301 -2.671 1.077) 2.896 6.817 ( 2.437 -2.923 1.943) 4.274 ======================= Grid point 526 (194/344) ======================= q-point: (-0.20 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -4.286 -2.291 -0.941) 4.950 2.127 ( -12.034 9.771 0.004) 15.501 3.055 ( -3.526 -6.485 0.473) 7.397 3.995 ( -8.017 14.989 -0.770) 17.015 4.746 ( 5.615 -6.331 -2.255) 8.758 5.577 ( -5.168 -7.754 -0.842) 9.356 6.035 ( -5.584 12.395 -1.446) 13.671 6.591 ( -1.073 -2.792 0.939) 3.135 6.824 ( 2.011 -4.361 1.658) 5.081 ======================= Grid point 527 (195/344) ======================= q-point: (-0.13 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -7.422 -2.809 -0.941) 7.992 1.974 ( -15.351 7.118 -0.034) 16.921 2.871 ( -9.706 -7.231 -0.031) 12.104 4.030 ( -6.559 17.745 -0.413) 18.923 4.735 ( 3.483 -13.177 -1.584) 13.721 5.420 ( -3.734 -5.079 -0.182) 6.306 6.021 ( -9.771 12.152 -1.195) 15.639 6.550 ( -0.802 -2.402 0.735) 2.637 6.817 ( 2.413 -5.263 0.648) 5.826 ======================= Grid point 534 (196/344) ======================= q-point: ( 0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 6.883 3.868) 7.895 1.165 ( 0.000 15.268 1.690) 15.361 2.045 ( 0.000 26.475 -0.559) 26.481 3.659 ( -0.000 -3.056 -1.096) 3.246 4.719 ( 0.000 22.632 -1.405) 22.676 5.093 ( 0.000 10.218 0.559) 10.234 5.679 ( -0.000 -4.901 2.501) 5.502 6.513 ( 0.000 0.707 -1.511) 1.668 6.823 ( 0.000 2.378 -6.442) 6.867 ======================= Grid point 535 (197/344) ======================= q-point: ( 0.40 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 0.992 6.953 1.669) 7.219 1.412 ( 9.810 13.810 1.181) 16.981 2.308 ( 1.765 22.309 -1.239) 22.413 3.773 ( 15.826 -3.372 -1.241) 16.229 4.703 ( -18.071 17.472 -0.483) 25.141 5.327 ( 6.508 9.001 0.470) 11.118 5.730 ( 12.471 -6.037 4.498) 14.567 6.515 ( -0.748 1.994 -0.934) 2.325 6.775 ( -5.780 4.071 -6.353) 9.505 ======================= Grid point 536 (198/344) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 2.351 6.396 -0.270) 6.820 1.752 ( 12.140 13.190 0.632) 17.938 2.535 ( 2.495 16.349 -1.680) 16.623 4.079 ( 22.435 -3.715 -1.405) 22.784 4.546 ( -16.834 13.523 0.553) 21.600 5.406 ( -0.724 0.030 1.539) 1.701 6.003 ( 17.032 0.334 3.401) 17.371 6.519 ( -1.881 3.230 -0.481) 3.769 6.680 ( -7.001 4.700 -5.191) 9.902 ======================= Grid point 537 (199/344) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 3.582 5.645 -1.322) 6.815 2.076 ( 8.550 13.811 0.309) 16.246 2.715 ( 3.942 9.656 -1.540) 10.542 4.385 ( -3.469 10.737 -2.080) 11.474 4.445 ( 10.585 -3.634 1.927) 11.357 5.378 ( -0.777 -1.580 0.645) 1.875 6.286 ( 11.445 2.577 2.868) 12.077 6.488 ( -5.139 3.279 -1.931) 6.394 6.621 ( -1.912 2.915 -2.050) 4.044 ======================= Grid point 538 (200/344) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 4.145 4.646 -1.466) 6.396 2.314 ( 1.952 14.493 0.157) 14.624 2.861 ( 5.804 3.303 -0.829) 6.729 4.329 ( -9.803 13.346 0.165) 16.560 4.641 ( 10.177 -7.398 -0.302) 12.586 5.394 ( 4.873 -0.635 -0.835) 4.984 6.371 ( -9.507 8.677 -1.353) 12.943 6.505 ( 8.596 -3.260 1.332) 9.290 6.641 ( 1.801 1.084 0.009) 2.102 ======================= Grid point 539 (201/344) ======================= q-point: ( 0.67 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 3.290 3.055 -1.205) 4.648 2.438 ( -3.799 13.739 0.095) 14.255 2.973 ( 5.876 -1.238 -0.039) 6.005 4.320 ( -7.934 14.481 -0.416) 16.517 4.651 ( 1.619 -7.088 -0.549) 7.291 5.513 ( 8.893 -1.683 -1.699) 9.209 6.277 ( -9.145 7.821 -1.683) 12.150 6.588 ( 3.198 -2.039 1.438) 4.056 6.697 ( 4.023 -1.300 1.079) 4.364 ======================= Grid point 540 (202/344) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 0.787 1.048 -0.990) 1.642 2.469 ( -7.355 11.960 0.095) 14.041 3.034 ( 3.788 -3.907 0.336) 5.453 4.306 ( -9.234 11.988 -0.702) 15.149 4.623 ( 2.059 -2.403 -0.886) 3.286 5.601 ( 4.792 -5.134 -1.968) 7.294 6.218 ( -6.600 9.740 -1.412) 11.850 6.601 ( 0.742 -2.558 1.299) 2.964 6.743 ( 3.073 -3.173 1.393) 4.631 ======================= Grid point 541 (203/344) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -2.534 -0.527 -0.985) 2.770 2.425 ( -10.257 9.556 0.078) 14.019 3.024 ( 0.191 -5.271 0.153) 5.276 4.259 ( -7.128 9.368 0.181) 11.772 4.651 ( 1.273 0.759 -1.501) 2.110 5.553 ( -1.679 -7.173 -1.617) 7.542 6.233 ( -3.850 11.364 -1.298) 12.069 6.577 ( -0.506 -3.459 1.241) 3.710 6.750 ( 1.784 -4.567 1.077) 5.020 ======================= Grid point 542 (204/344) ======================= q-point: (-0.13 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -5.579 -0.862 -1.102) 5.751 2.296 ( -13.506 5.630 0.099) 14.633 2.934 ( -4.699 -4.629 -0.518) 6.617 4.274 ( -2.847 10.524 1.421) 10.994 4.628 ( -2.523 -3.752 -1.909) 4.908 5.431 ( -3.608 -4.473 -0.907) 5.818 6.267 ( -5.704 10.555 -0.599) 12.013 6.532 ( -0.301 -4.104 1.021) 4.239 6.730 ( 1.463 -4.788 -0.086) 5.007 ======================= Grid point 550 (205/344) ======================= q-point: ( 0.40 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 0.000 7.296 0.445) 7.310 1.454 ( 0.000 12.369 1.016) 12.411 2.514 ( 0.000 20.905 -1.664) 20.972 3.599 ( -0.000 -2.247 -0.820) 2.392 5.128 ( 0.000 17.718 -0.923) 17.742 5.294 ( 0.000 9.250 0.334) 9.256 5.536 ( -0.000 -10.987 5.672) 12.365 6.542 ( 0.000 2.789 -0.402) 2.818 6.842 ( 0.000 3.683 -5.724) 6.807 ======================= Grid point 551 (206/344) ======================= q-point: ( 0.47 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.333 7.122 -0.695) 7.164 1.666 ( 9.836 10.697 0.660) 14.547 2.695 ( -0.820 17.208 -1.962) 17.339 3.708 ( 14.532 -2.275 -0.730) 14.727 4.980 ( -18.704 7.997 1.445) 20.394 5.437 ( -1.176 1.666 1.211) 2.372 5.692 ( 19.480 1.165 2.394) 19.661 6.568 ( -0.625 3.342 0.138) 3.403 6.817 ( -4.630 3.874 -4.611) 7.596 ======================= Grid point 552 (207/344) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 1.299 6.555 -1.243) 6.797 1.984 ( 13.760 9.408 0.379) 16.673 2.815 ( -1.738 12.511 -1.887) 12.772 4.007 ( 21.161 -2.460 -0.523) 21.310 4.750 ( -14.761 4.440 2.114) 15.558 5.419 ( -3.077 2.305 0.292) 3.856 6.032 ( 16.888 0.139 1.657) 16.970 6.584 ( -1.706 3.120 0.448) 3.584 6.741 ( -6.511 4.432 -3.392) 8.576 ======================= Grid point 553 (208/344) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 2.398 5.519 -1.133) 6.123 2.308 ( 11.963 8.816 0.322) 14.864 2.878 ( -1.657 7.463 -1.390) 7.770 4.337 ( 18.145 -2.828 -0.015) 18.364 4.589 ( -9.050 4.316 1.345) 10.116 5.388 ( -2.989 3.067 -0.568) 4.320 6.286 ( 12.874 -2.965 1.332) 13.279 6.564 ( -4.711 3.917 -0.169) 6.129 6.678 ( -3.975 3.902 -1.577) 5.789 ======================= Grid point 554 (209/344) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 2.719 3.936 -0.778) 4.847 2.558 ( 5.583 9.141 0.268) 10.715 2.905 ( 0.177 1.791 -0.630) 1.907 4.517 ( 0.651 2.514 2.182) 3.392 4.553 ( 2.595 0.725 -1.718) 3.196 5.397 ( 2.018 1.957 -0.997) 2.982 6.407 ( 2.888 -2.517 -0.272) 3.841 6.538 ( -1.226 4.264 0.460) 4.461 6.662 ( -0.741 0.964 -0.058) 1.217 ======================= Grid point 555 (210/344) ======================= q-point: ( 0.73 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 1.594 2.088 -0.588) 2.692 2.677 ( -2.893 9.763 0.071) 10.183 2.926 ( 3.456 -3.520 0.047) 4.933 4.521 ( -5.535 3.349 -0.739) 6.511 4.588 ( 2.365 2.301 0.572) 3.349 5.471 ( 4.769 -0.681 -1.343) 5.001 6.385 ( -3.737 3.904 -1.210) 5.538 6.575 ( 0.735 0.086 1.145) 1.364 6.667 ( 1.987 -2.475 0.586) 3.228 ======================= Grid point 556 (211/344) ======================= q-point: (-0.20 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -0.809 0.698 -0.658) 1.255 2.664 ( -7.743 6.496 0.151) 10.108 2.948 ( 3.114 -4.009 -0.056) 5.077 4.432 ( -6.474 2.291 1.047) 6.947 4.661 ( 1.532 3.282 -1.222) 3.823 5.503 ( 0.810 -1.989 -1.470) 2.603 6.379 ( -2.323 6.872 -1.156) 7.345 6.560 ( -1.301 -2.644 1.396) 3.261 6.678 ( 2.232 -3.476 0.411) 4.152 ======================= Grid point 557 (212/344) ======================= q-point: (-0.13 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -3.548 0.424 -0.917) 3.689 2.540 ( -10.591 0.257 0.330) 10.599 2.946 ( -0.458 -0.885 -0.754) 1.250 4.374 ( -3.374 1.561 2.641) 4.561 4.669 ( -1.718 -0.127 -2.213) 2.805 5.466 ( -3.074 1.103 -1.317) 3.521 6.427 ( -1.346 8.298 -0.731) 8.439 6.488 ( -1.654 -7.162 1.589) 7.520 6.677 ( 0.852 -1.836 -0.440) 2.071 ======================= Grid point 566 (213/344) ======================= q-point: ( 0.47 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 0.000 7.111 -1.152) 7.204 1.676 ( 0.000 9.090 0.574) 9.108 2.864 ( 0.000 15.298 -2.087) 15.439 3.555 ( -0.000 -1.600 -0.491) 1.673 5.254 ( -0.000 -10.354 5.899) 11.916 5.464 ( 0.000 7.271 0.149) 7.272 5.503 ( 0.000 9.956 -1.098) 10.016 6.612 ( 0.000 3.767 0.379) 3.786 6.875 ( 0.000 2.858 -3.732) 4.700 ======================= Grid point 567 (214/344) ======================= q-point: ( 0.53 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 0.014 6.643 -1.203) 6.751 1.851 ( 9.765 7.295 0.356) 12.194 2.972 ( -2.469 11.738 -1.943) 12.151 3.671 ( 14.133 -1.040 -0.225) 14.173 5.003 ( -13.143 -6.303 4.175) 15.162 5.519 ( -2.375 6.774 -0.215) 7.182 5.761 ( 14.784 3.027 0.444) 15.097 6.641 ( -1.025 3.344 0.494) 3.532 6.857 ( -3.507 2.798 -2.907) 5.346 ======================= Grid point 568 (215/344) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 0.658 5.600 -0.775) 5.692 2.136 ( 14.409 5.518 0.213) 15.431 3.007 ( -3.830 7.808 -1.496) 8.824 3.977 ( 20.182 -0.428 0.022) 20.186 4.758 ( -9.923 -4.131 2.928) 11.140 5.522 ( -5.294 7.106 -0.440) 8.872 6.024 ( 14.225 -1.893 1.038) 14.388 6.644 ( -2.143 2.348 0.290) 3.192 6.801 ( -5.009 3.359 -2.143) 6.400 ======================= Grid point 569 (216/344) ======================= q-point: ( 0.67 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 1.440 3.934 -0.203) 4.194 2.436 ( 13.719 3.813 0.186) 14.240 2.990 ( -4.592 4.409 -0.892) 6.428 4.313 ( 17.168 -0.017 0.124) 17.168 4.608 ( -4.390 -2.119 1.484) 5.095 5.481 ( -5.920 5.434 -0.040) 8.036 6.226 ( 11.443 -3.187 1.019) 11.922 6.620 ( -2.717 1.695 -0.259) 3.213 6.740 ( -4.860 2.916 -1.214) 5.796 ======================= Grid point 570 (217/344) ======================= q-point: ( 0.73 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 1.592 2.060 0.093) 2.605 2.676 ( 9.933 2.497 0.128) 10.243 2.930 ( -5.193 1.177 -0.333) 5.335 4.525 ( 5.979 -1.372 -0.755) 6.180 4.578 ( 1.511 1.441 1.134) 2.376 5.451 ( -1.764 2.846 0.327) 3.364 6.364 ( 6.459 -1.429 0.603) 6.643 6.594 ( -1.159 1.058 -0.507) 1.649 6.677 ( -4.228 0.671 -0.353) 4.295 ======================= Grid point 571 (218/344) ======================= q-point: (-0.20 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 0.662 0.724 0.002) 0.982 2.827 ( -4.285 -4.399 0.000) 6.141 2.837 ( 4.229 4.339 -0.000) 6.059 4.538 ( -1.447 0.104 0.072) 1.453 4.628 ( 1.288 -0.326 -0.086) 1.332 5.480 ( 1.676 1.896 0.019) 2.531 6.426 ( 1.117 1.187 -0.031) 1.630 6.600 ( -3.717 -2.276 0.269) 4.366 6.609 ( 1.999 0.451 -0.244) 2.064 ======================= Grid point 572 (219/344) ======================= q-point: (-0.13 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -1.187 0.475 -0.358) 1.328 2.667 ( -7.499 -6.656 0.263) 10.031 2.937 ( 2.450 3.551 -0.430) 4.335 4.485 ( -6.540 1.029 2.905) 7.230 4.619 ( 2.692 -5.308 -2.637) 6.509 5.530 ( 0.016 4.978 -0.610) 5.015 6.425 ( -0.898 -4.508 0.058) 4.597 6.527 ( -2.017 0.752 0.471) 2.204 6.653 ( 1.599 1.513 -0.315) 2.224 ======================= Grid point 582 (220/344) ======================= q-point: ( 0.53 0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 0.000 6.026 -0.910) 6.094 1.827 ( 0.000 5.543 0.230) 5.548 3.103 ( 0.000 9.870 -1.720) 10.018 3.528 ( -0.000 -0.856 0.165) 0.872 5.058 ( -0.000 -11.145 5.370) 12.372 5.584 ( 0.000 4.576 -0.099) 4.577 5.687 ( 0.000 7.683 -0.867) 7.732 6.685 ( 0.000 2.785 0.400) 2.813 6.899 ( 0.000 1.909 -2.449) 3.105 ======================= Grid point 583 (221/344) ======================= q-point: ( 0.60 0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -0.178 4.808 -0.305) 4.821 1.963 ( 9.678 3.610 0.043) 10.330 3.141 ( -3.788 6.283 -1.231) 7.439 3.664 ( 14.492 0.189 0.477) 14.501 4.882 ( -8.883 -7.200 3.957) 12.100 5.661 ( -0.567 6.589 -0.050) 6.613 5.796 ( 8.460 0.112 0.205) 8.463 6.696 ( -1.320 1.580 0.079) 2.060 6.886 ( -2.544 1.951 -2.007) 3.782 ======================= Grid point 584 (222/344) ======================= q-point: ( 0.67 0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 0.187 2.976 0.380) 3.006 2.209 ( 14.486 1.667 -0.043) 14.581 3.110 ( -4.692 3.285 -0.683) 5.768 3.981 ( 19.752 0.305 0.382) 19.758 4.689 ( -7.497 -3.595 2.526) 8.690 5.653 ( -6.520 4.775 0.567) 8.101 5.984 ( 13.079 -2.161 0.733) 13.277 6.673 ( -2.283 0.464 -0.458) 2.374 6.840 ( -4.075 1.821 -1.466) 4.698 ======================= Grid point 585 (223/344) ======================= q-point: (-0.27 -0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 0.862 0.935 0.784) 1.493 2.471 ( 13.951 -0.272 -0.080) 13.954 3.040 ( -5.458 0.990 -0.231) 5.552 4.305 ( 15.969 -1.324 -0.507) 16.031 4.590 ( -1.926 0.225 1.760) 2.619 5.561 ( -6.856 1.129 1.389) 7.086 6.192 ( 11.534 -0.500 0.814) 11.573 6.627 ( -2.478 -0.480 -0.908) 2.682 6.770 ( -4.987 0.755 -0.890) 5.121 ======================= Grid point 586 (224/344) ======================= q-point: (-0.20 -0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 1.320 -0.510 0.737) 1.595 2.666 ( 9.582 -3.321 -0.230) 10.144 2.947 ( -5.217 0.378 0.222) 5.236 4.449 ( 5.659 -3.674 -2.041) 7.049 4.642 ( 2.041 2.397 2.072) 3.769 5.486 ( -1.562 -0.396 1.519) 2.214 6.368 ( 7.273 1.451 0.818) 7.461 6.575 ( -1.647 -2.198 -1.239) 3.013 6.681 ( -4.623 -0.089 -0.218) 4.629 ======================= Grid point 598 (225/344) ======================= q-point: ( 0.60 0.60 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 0.000 3.311 0.314) 3.326 1.901 ( 0.000 1.697 -0.168) 1.705 3.236 ( 0.000 4.247 -0.915) 4.344 3.526 ( -0.000 0.146 1.196) 1.204 4.916 ( -0.000 -6.032 4.262) 7.385 5.643 ( 0.000 1.435 -0.442) 1.502 5.795 ( 0.000 3.244 0.341) 3.262 6.717 ( 0.000 0.276 -0.307) 0.413 6.918 ( 0.000 1.476 -1.777) 2.310 ======================= Grid point 599 (226/344) ======================= q-point: (-0.33 -0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -0.346 1.280 0.928) 1.618 1.997 ( 9.698 -0.200 -0.256) 9.704 3.211 ( -4.338 1.227 -0.324) 4.520 3.678 ( 14.418 0.415 1.194) 14.473 4.808 ( -7.628 -2.341 3.135) 8.573 5.754 ( 10.706 -0.461 -0.064) 10.716 5.784 ( -3.966 1.115 0.993) 4.238 6.701 ( -1.246 -0.812 -0.786) 1.682 6.905 ( -2.239 1.164 -1.445) 2.908 ======================= Grid point 600 (227/344) ======================= q-point: (-0.27 -0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -0.043 -0.923 1.293) 1.589 2.205 ( 14.496 -1.976 -0.199) 14.632 3.130 ( -4.822 -1.112 -0.001) 4.949 3.984 ( 18.667 -0.322 0.544) 18.677 4.675 ( -6.604 0.602 2.014) 6.931 5.680 ( -6.240 -3.351 1.543) 7.249 5.979 ( 13.035 1.477 0.538) 13.129 6.655 ( -2.102 -1.571 -1.106) 2.848 6.852 ( -4.176 0.255 -1.069) 4.319 ======================= Grid point 601 (228/344) ======================= q-point: (-0.20 -0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 0.988 -2.522 1.261) 2.988 2.426 ( 13.432 -4.116 -0.169) 14.050 3.024 ( -4.810 -2.734 0.250) 5.538 4.267 ( 12.659 -0.986 -1.072) 12.743 4.632 ( 0.040 1.361 1.893) 2.332 5.534 ( -5.431 -4.743 1.801) 7.431 6.221 ( 11.735 2.423 0.835) 12.012 6.591 ( -2.616 -2.190 -1.250) 3.633 6.759 ( -5.243 -1.100 -0.573) 5.388 ======================= Grid point 614 (229/344) ======================= q-point: (-0.33 -0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -0.000 -0.864 1.367) 1.617 1.894 ( -0.000 -2.090 -0.373) 2.123 3.257 ( -0.000 -1.915 -0.222) 1.928 3.549 ( -0.000 0.827 1.969) 2.136 4.889 ( -0.000 0.636 3.320) 3.381 5.636 ( -0.000 -1.745 -0.716) 1.886 5.822 ( -0.000 -1.276 1.339) 1.849 6.695 ( -0.000 -1.771 -1.118) 2.095 6.931 ( 0.000 0.913 -1.309) 1.596 ======================= Grid point 615 (230/344) ======================= q-point: (-0.27 -0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -0.407 -3.114 1.564) 3.509 1.954 ( 9.843 -3.825 -0.274) 10.563 3.180 ( -3.742 -4.396 0.084) 5.773 3.696 ( 13.461 0.333 1.584) 13.558 4.837 ( -8.179 3.013 2.398) 9.040 5.672 ( 2.962 -5.945 0.210) 6.645 5.821 ( 4.918 -0.112 1.229) 5.070 6.659 ( -1.121 -2.335 -1.262) 2.881 6.911 ( -2.589 0.391 -1.120) 2.848 ======================= Grid point 616 (231/344) ======================= q-point: (-0.20 -0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 0.231 -4.831 1.448) 5.049 2.127 ( 14.446 -5.615 -0.101) 15.499 3.057 ( -3.979 -6.443 0.176) 7.574 3.988 ( 17.729 0.728 0.546) 17.753 4.724 ( -7.888 2.031 1.624) 8.305 5.566 ( -4.415 -7.948 1.121) 9.161 6.022 ( 13.544 1.299 0.967) 13.640 6.603 ( -1.892 -2.440 -1.157) 3.297 6.838 ( -5.048 -0.761 -0.824) 5.171 ======================= Grid point 630 (232/344) ======================= q-point: (-0.27 -0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -0.000 -5.320 1.582) 5.550 1.813 ( -0.000 -5.704 -0.237) 5.709 3.152 ( -0.000 -8.441 -0.054) 8.441 3.583 ( -0.000 0.950 2.013) 2.226 4.987 ( 0.000 6.565 2.810) 7.141 5.565 ( -0.000 -4.662 -0.783) 4.727 5.755 ( -0.000 -6.693 1.698) 6.905 6.638 ( -0.000 -2.675 -1.270) 2.961 6.936 ( 0.000 0.597 -1.143) 1.290 ======================= Grid point 631 (233/344) ======================= q-point: (-0.20 -0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -0.181 -7.125 1.349) 7.254 1.839 ( 10.016 -7.474 -0.074) 12.497 3.027 ( -2.360 -10.966 -0.090) 11.218 3.720 ( 12.900 1.060 1.484) 13.028 4.943 ( -11.723 4.918 2.127) 12.889 5.531 ( -0.517 -7.821 0.152) 7.839 5.786 ( 12.029 -4.236 1.350) 12.824 6.599 ( -0.941 -2.512 -1.039) 2.876 6.907 ( -3.366 0.135 -1.124) 3.552 ======================= Grid point 646 (234/344) ======================= q-point: (-0.20 -0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -0.000 -9.050 1.083) 9.115 1.660 ( -0.000 -9.485 -0.001) 9.485 2.913 ( -0.000 -15.112 -0.385) 15.117 3.617 ( 0.000 1.203 1.632) 2.028 5.184 ( 0.000 10.396 3.381) 10.932 5.439 ( -0.000 -7.251 -0.719) 7.287 5.570 ( -0.000 -12.872 1.403) 12.948 6.579 ( -0.000 -2.134 -0.784) 2.273 6.938 ( 0.000 0.485 -1.554) 1.628 ======================= Grid point 727 (235/344) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( -0.000 -0.000 7.043) 7.043 0.271 ( -0.000 -0.000 7.043) 7.043 0.520 ( -0.000 -0.000 13.546) 13.546 3.834 ( 0.000 0.000 -0.864) 0.864 3.834 ( 0.000 -0.000 -0.864) 0.864 4.655 ( -0.000 0.000 0.586) 0.586 4.655 ( -0.000 -0.000 0.586) 0.586 6.577 ( 0.000 0.000 -2.564) 2.564 7.026 ( -0.000 -0.000 1.418) 1.418 ======================= Grid point 728 (236/344) ======================= q-point: ( 0.27 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 13.851 7.997 4.153) 16.525 0.534 ( 3.024 1.746 10.753) 11.306 0.806 ( 26.135 15.089 3.462) 30.376 3.813 ( -1.622 -0.937 -0.952) 2.101 4.007 ( 14.512 8.379 -2.086) 16.887 4.714 ( 4.787 2.764 0.619) 5.562 5.166 ( 31.764 18.339 -14.417) 39.409 6.555 ( -1.099 -0.634 -2.345) 2.667 6.916 ( -9.357 -5.402 2.153) 11.017 ======================= Grid point 729 (237/344) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 4.682 2.703 7.503) 9.248 0.865 ( 14.538 8.394 2.560) 16.981 1.443 ( 26.259 15.160 0.979) 30.337 3.761 ( -2.286 -1.320 -1.133) 2.872 4.405 ( 19.004 10.972 -2.642) 22.102 4.867 ( 7.778 4.491 0.681) 9.007 5.764 ( 23.380 13.498 -11.728) 29.434 6.495 ( -4.987 -2.879 -0.184) 5.761 6.667 ( -10.017 -5.784 -0.253) 11.570 ======================= Grid point 730 (238/344) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 6.271 3.621 3.223) 7.926 1.195 ( 12.976 7.491 1.521) 15.060 2.009 ( 22.004 12.704 -0.301) 25.410 3.703 ( -2.245 -1.296 -1.292) 2.897 4.830 ( 17.986 10.384 -3.036) 20.989 5.065 ( 8.767 5.062 0.699) 10.147 6.145 ( 2.242 1.294 7.660) 8.086 6.286 ( -1.131 -0.653 -9.246) 9.337 6.559 ( -0.399 -0.230 -3.157) 3.191 ======================= Grid point 731 (239/344) ======================= q-point: ( 0.47 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 6.442 3.719 -0.004) 7.438 1.474 ( 10.471 6.045 0.752) 12.114 2.462 ( 17.268 9.969 -1.034) 19.966 3.650 ( -1.792 -1.035 -1.471) 2.539 5.205 ( 14.972 8.644 -2.769) 17.509 5.267 ( 8.115 4.685 0.697) 9.397 5.873 ( -15.063 -8.697 4.113) 17.873 6.496 ( 7.978 4.606 -1.154) 9.284 6.581 ( 4.067 2.348 -3.212) 5.689 ======================= Grid point 732 (240/344) ======================= q-point: ( 0.53 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 6.258 3.613 -1.662) 7.415 1.685 ( 7.482 4.320 0.372) 8.647 2.809 ( 12.953 7.479 -0.937) 14.986 3.611 ( -0.984 -0.568 -1.731) 2.070 5.439 ( 6.275 3.623 0.719) 7.281 5.484 ( 4.996 2.884 0.179) 5.771 5.571 ( -6.757 -3.901 -1.641) 7.973 6.593 ( 2.851 1.646 0.874) 3.406 6.711 ( 5.185 2.994 -0.617) 6.019 ======================= Grid point 733 (241/344) ======================= q-point: ( 0.60 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 5.431 3.135 -1.891) 6.550 1.824 ( 4.329 2.499 0.335) 5.010 3.060 ( 8.732 5.042 -0.269) 10.087 3.592 ( -0.077 -0.045 -2.008) 2.010 5.276 ( -9.825 -5.672 -1.705) 11.472 5.559 ( 3.792 2.189 0.768) 4.445 5.715 ( 7.118 4.110 -2.170) 8.501 6.659 ( 2.207 1.274 1.358) 2.888 6.795 ( 2.308 1.332 0.995) 2.844 ======================= Grid point 734 (242/344) ======================= q-point: ( 0.67 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 3.110 1.796 -1.412) 3.859 1.890 ( 1.264 0.730 0.392) 1.511 3.210 ( 4.011 2.316 0.460) 4.655 3.591 ( 0.508 0.293 -2.144) 2.222 5.081 ( -5.709 -3.296 -4.244) 7.840 5.620 ( 1.120 0.647 0.803) 1.523 5.830 ( 3.262 1.883 -1.527) 4.064 6.689 ( -0.116 -0.067 1.147) 1.154 6.845 ( 1.720 0.993 2.016) 2.830 ======================= Grid point 735 (243/344) ======================= q-point: (-0.27 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -0.596 -0.344 -1.001) 1.215 1.886 ( -1.709 -0.987 0.323) 2.000 3.244 ( -1.393 -0.804 0.855) 1.821 3.597 ( 0.640 0.369 -2.060) 2.189 4.990 ( -0.358 -0.207 -5.220) 5.237 5.618 ( -1.506 -0.869 0.787) 1.909 5.853 ( -0.882 -0.509 -1.284) 1.639 6.669 ( -1.717 -0.991 0.994) 2.218 6.888 ( 1.214 0.701 2.321) 2.711 ======================= Grid point 736 (244/344) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -4.599 -2.655 -1.006) 5.405 1.811 ( -4.839 -2.794 0.126) 5.589 3.147 ( -7.206 -4.160 0.758) 8.355 3.604 ( 0.674 0.389 -1.838) 1.996 5.029 ( 5.151 2.974 -4.571) 7.501 5.556 ( -4.006 -2.313 0.738) 4.685 5.773 ( -5.755 -3.323 -1.361) 6.784 6.625 ( -2.246 -1.297 1.016) 2.785 6.918 ( 0.696 0.402 2.075) 2.226 ======================= Grid point 743 (245/344) ======================= q-point: ( 0.27 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.000 15.082 4.209) 15.659 0.578 ( -0.000 2.738 10.759) 11.102 0.833 ( 0.000 29.689 3.042) 29.845 3.796 ( -0.000 -2.685 -1.006) 2.867 3.942 ( 0.000 11.153 -0.670) 11.173 4.726 ( 0.000 6.114 0.657) 6.150 5.123 ( 0.000 33.308 -11.269) 35.162 6.548 ( 0.000 -0.922 -2.394) 2.565 6.952 ( -0.000 -6.702 1.003) 6.777 ======================= Grid point 744 (246/344) ======================= q-point: ( 0.33 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 1.708 2.278 8.711) 9.164 0.786 ( 10.448 15.009 2.865) 18.510 1.280 ( 14.364 26.506 1.124) 30.169 3.865 ( 1.800 4.012 -2.252) 4.941 4.078 ( 9.849 4.982 -0.549) 11.051 4.872 ( 5.712 10.842 0.671) 12.273 5.529 ( 15.660 21.325 -10.438) 28.442 6.520 ( -1.190 -1.229 -1.693) 2.407 6.797 ( -9.289 -6.198 -0.141) 11.168 ======================= Grid point 745 (247/344) ======================= q-point: ( 0.40 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 4.284 3.184 4.813) 7.187 1.130 ( 9.863 15.206 1.722) 18.206 1.803 ( 17.911 18.907 -0.015) 26.044 3.857 ( -8.735 10.778 -1.701) 13.977 4.392 ( 24.321 -5.292 -1.770) 24.953 5.103 ( 5.120 14.030 0.439) 14.942 5.959 ( 17.860 9.492 -3.231) 20.482 6.429 ( -9.485 -2.812 -0.015) 9.893 6.585 ( -5.804 -0.861 -3.424) 6.794 ======================= Grid point 746 (248/344) ======================= q-point: ( 0.47 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 5.529 3.397 1.194) 6.598 1.437 ( 7.241 14.787 0.843) 16.486 2.266 ( 16.858 12.696 -0.759) 21.118 3.798 ( -9.453 10.889 -1.492) 14.496 4.757 ( 24.950 -7.808 -1.710) 26.199 5.313 ( 3.918 10.662 0.472) 11.369 6.125 ( -13.362 -2.495 5.607) 14.705 6.347 ( 11.591 6.994 -5.495) 14.610 6.550 ( 0.616 1.149 -2.331) 2.671 ======================= Grid point 747 (249/344) ======================= q-point: ( 0.53 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 5.992 3.449 -1.042) 6.992 1.682 ( 4.151 13.628 0.309) 14.250 2.639 ( 14.355 8.037 -0.806) 16.472 3.743 ( -8.429 10.678 -1.496) 13.686 5.064 ( 20.011 -10.510 -1.072) 22.628 5.438 ( 2.890 1.551 0.892) 3.399 5.901 ( -14.773 10.098 -0.528) 17.903 6.551 ( 5.009 1.431 0.682) 5.253 6.613 ( 7.004 1.565 -1.068) 7.255 ======================= Grid point 748 (250/344) ======================= q-point: ( 0.60 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 5.948 3.361 -1.753) 7.053 1.857 ( 0.972 11.985 0.177) 12.025 2.923 ( 11.306 4.149 -0.301) 12.047 3.712 ( -7.094 11.141 -1.632) 13.308 5.152 ( 5.331 -16.438 -0.895) 17.304 5.521 ( 7.040 1.519 -0.266) 7.207 5.829 ( -8.789 14.786 -1.818) 17.297 6.626 ( 3.067 0.785 1.068) 3.342 6.737 ( 5.452 -0.385 1.035) 5.563 ======================= Grid point 749 (251/344) ======================= q-point: ( 0.67 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 4.605 2.464 -1.549) 5.448 1.959 ( -2.145 10.167 0.273) 10.395 3.113 ( 7.712 0.437 0.248) 7.728 3.707 ( -6.254 11.957 -1.754) 13.608 5.014 ( -0.268 -13.778 -2.810) 14.064 5.672 ( 5.520 4.390 -0.563) 7.075 5.824 ( -4.979 7.853 -1.386) 9.401 6.676 ( 1.687 -0.646 1.170) 2.153 6.811 ( 3.375 -0.592 1.900) 3.918 ======================= Grid point 750 (252/344) ======================= q-point: (-0.27 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 1.567 0.505 -1.218) 2.048 1.990 ( -5.144 8.408 0.329) 9.862 3.201 ( 3.498 -2.758 0.522) 4.485 3.713 ( -6.295 11.992 -1.749) 13.656 4.892 ( 1.978 -9.630 -3.984) 10.608 5.754 ( -6.587 10.082 -0.135) 12.044 5.813 ( 3.139 -2.464 -1.488) 4.259 6.678 ( -0.349 -1.719 1.100) 2.070 6.863 ( 2.482 -0.890 2.185) 3.424 ======================= Grid point 751 (253/344) ======================= q-point: (-0.20 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -2.398 -1.882 -1.204) 3.278 1.951 ( -8.192 6.712 0.219) 10.593 3.178 ( -1.859 -5.291 0.467) 5.627 3.714 ( -6.242 11.386 -1.662) 13.091 4.871 ( 6.472 -6.511 -3.567) 9.849 5.674 ( -7.200 0.651 -0.204) 7.232 5.835 ( -2.278 3.738 -1.344) 4.580 6.645 ( -1.493 -2.126 1.143) 2.839 6.894 ( 1.848 -1.818 1.864) 3.193 ======================= Grid point 759 (254/344) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -0.000 2.880 7.696) 8.218 0.849 ( 0.000 16.503 2.664) 16.717 1.469 ( 0.000 30.336 0.444) 30.340 3.723 ( -0.000 -3.531 -0.959) 3.659 4.267 ( 0.000 20.572 -0.721) 20.585 4.893 ( 0.000 9.453 0.550) 9.469 5.572 ( 0.000 16.853 -5.580) 17.753 6.512 ( -0.000 -0.914 -1.723) 1.950 6.818 ( -0.000 -4.867 -2.967) 5.700 ======================= Grid point 760 (255/344) ======================= q-point: ( 0.40 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 1.250 3.927 4.988) 6.470 1.119 ( 9.578 15.574 1.880) 18.380 1.818 ( 6.313 25.729 -0.348) 26.494 3.838 ( 15.606 -3.218 -1.684) 16.024 4.330 ( -12.354 17.761 -0.324) 21.638 5.111 ( 9.026 11.782 0.460) 14.849 5.777 ( 10.652 6.335 0.140) 12.394 6.489 ( -1.379 -0.295 -1.233) 1.873 6.700 ( -7.335 -0.697 -5.319) 9.087 ======================= Grid point 761 (256/344) ======================= q-point: ( 0.47 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 3.060 4.234 1.903) 5.560 1.460 ( 9.844 15.760 0.993) 18.608 2.178 ( 9.368 18.334 -0.954) 20.611 4.077 ( 4.170 7.665 -2.461) 9.066 4.321 ( 4.740 3.247 0.310) 5.754 5.338 ( 4.111 7.957 0.832) 8.994 6.048 ( 14.799 -1.263 5.293) 15.768 6.428 ( -7.127 4.369 -3.758) 9.165 6.576 ( -4.081 2.710 -4.594) 6.716 ======================= Grid point 762 (257/344) ======================= q-point: ( 0.53 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 4.407 4.231 -0.385) 6.121 1.765 ( 5.883 16.536 0.327) 17.554 2.500 ( 10.860 11.154 -0.978) 15.598 4.074 ( -12.748 16.263 -1.249) 20.701 4.585 ( 22.484 -7.840 -0.570) 23.818 5.418 ( 0.664 -0.172 1.332) 1.498 6.197 ( -4.585 5.713 2.718) 7.813 6.419 ( 6.436 3.240 -2.929) 7.778 6.567 ( 0.769 1.896 -1.444) 2.504 ======================= Grid point 763 (258/344) ======================= q-point: ( 0.60 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 5.233 4.184 -1.352) 6.835 1.995 ( 1.214 16.452 0.016) 16.496 2.771 ( 10.716 5.474 -0.435) 12.041 4.017 ( -11.577 16.135 -0.914) 19.880 4.831 ( 14.681 -11.024 -0.738) 18.374 5.422 ( 3.118 -1.956 0.282) 3.691 6.144 ( -10.573 12.776 -1.856) 16.687 6.564 ( 6.552 -1.316 1.115) 6.776 6.624 ( 5.044 0.441 0.354) 5.075 ======================= Grid point 764 (259/344) ======================= q-point: ( 0.67 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 4.952 3.522 -1.389) 6.233 2.140 ( -2.788 15.202 0.033) 15.456 2.975 ( 8.720 1.169 0.172) 8.799 3.994 ( -9.639 16.586 -0.962) 19.208 4.847 ( 2.981 -12.522 -1.533) 12.962 5.530 ( 9.456 -0.315 -0.901) 9.504 6.078 ( -10.175 11.265 -1.844) 15.292 6.630 ( 2.941 -1.251 1.032) 3.359 6.727 ( 5.711 -1.287 1.713) 6.100 ======================= Grid point 765 (260/344) ======================= q-point: ( 0.73 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 2.895 1.813 -1.208) 3.623 2.207 ( -6.040 13.413 0.164) 14.711 3.096 ( 5.573 -2.086 0.440) 5.967 3.997 ( -9.155 16.565 -1.033) 18.955 4.749 ( 1.160 -9.829 -2.462) 10.199 5.677 ( 7.998 -2.438 -1.533) 8.501 6.006 ( -9.323 10.384 -1.213) 14.008 6.655 ( 1.275 -2.101 1.127) 2.704 6.801 ( 3.837 -1.911 1.911) 4.693 ======================= Grid point 766 (261/344) ======================= q-point: (-0.20 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -0.592 -0.467 -1.237) 1.448 2.202 ( -8.979 11.626 0.190) 14.691 3.128 ( 1.650 -4.595 0.307) 4.892 3.992 ( -9.366 15.397 -0.884) 18.044 4.701 ( 3.742 -6.071 -2.481) 7.551 5.698 ( -0.002 -6.893 -1.664) 7.091 5.987 ( -5.296 12.259 -0.898) 13.385 6.642 ( -0.369 -2.659 1.195) 2.939 6.837 ( 2.478 -3.173 1.615) 4.338 ======================= Grid point 775 (262/344) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 0.000 4.785 3.538) 5.951 1.184 ( 0.000 14.813 1.694) 14.910 2.036 ( 0.000 25.906 -0.912) 25.922 3.649 ( -0.000 -3.047 -0.619) 3.110 4.707 ( 0.000 22.397 -0.651) 22.407 5.097 ( 0.000 10.177 0.278) 10.181 5.719 ( -0.000 -1.726 4.540) 4.857 6.498 ( 0.000 1.020 -1.266) 1.626 6.746 ( 0.000 1.841 -7.239) 7.469 ======================= Grid point 776 (263/344) ======================= q-point: ( 0.47 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.611 5.320 1.538) 5.572 1.425 ( 9.619 13.469 1.114) 16.589 2.293 ( 1.741 21.855 -1.422) 21.971 3.761 ( 15.439 -3.174 -0.766) 15.780 4.700 ( -17.727 17.749 -0.050) 25.086 5.331 ( 7.148 9.164 0.233) 11.624 5.790 ( 11.776 -6.013 6.344) 14.666 6.505 ( -0.783 2.634 -0.924) 2.899 6.699 ( -5.514 4.835 -7.177) 10.261 ======================= Grid point 777 (264/344) ======================= q-point: ( 0.53 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 1.926 5.485 -0.136) 5.814 1.759 ( 11.957 13.031 0.552) 17.694 2.517 ( 2.629 16.059 -1.544) 16.346 4.065 ( 21.842 -3.142 -1.066) 22.093 4.553 ( -16.499 13.934 0.742) 21.609 5.422 ( -0.645 0.040 1.296) 1.448 6.047 ( 16.923 -1.389 4.426) 17.547 6.510 ( -3.044 4.674 -1.244) 5.715 6.622 ( -5.592 5.264 -4.870) 9.094 ======================= Grid point 778 (265/344) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 3.350 5.407 -0.927) 6.428 2.079 ( 8.396 13.849 0.208) 16.196 2.700 ( 4.344 9.470 -1.061) 10.473 4.364 ( 1.329 8.445 -1.578) 8.694 4.465 ( 5.322 -0.379 1.445) 5.527 5.385 ( -1.204 -2.285 0.556) 2.642 6.318 ( 11.227 1.787 2.908) 11.734 6.461 ( -6.194 4.623 -2.776) 8.213 6.605 ( -0.189 2.736 -0.956) 2.904 ======================= Grid point 779 (266/344) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 4.060 4.768 -0.982) 6.339 2.314 ( 1.845 14.601 0.003) 14.717 2.855 ( 6.289 3.178 -0.217) 7.050 4.330 ( -10.262 14.000 0.037) 17.358 4.635 ( 9.922 -7.350 -0.704) 12.368 5.387 ( 4.380 -1.115 -0.511) 4.548 6.350 ( -9.793 8.462 -2.166) 13.123 6.523 ( 8.603 -2.759 1.822) 9.217 6.644 ( 2.558 0.933 0.457) 2.760 ======================= Grid point 780 (267/344) ======================= q-point: ( 0.73 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 3.216 3.243 -0.880) 4.651 2.438 ( -3.770 13.766 -0.014) 14.273 2.975 ( 6.122 -1.305 0.351) 6.269 4.316 ( -8.337 14.615 -0.303) 16.828 4.642 ( 1.193 -6.447 -1.144) 6.655 5.496 ( 8.554 -1.938 -1.273) 8.863 6.258 ( -8.918 7.921 -1.708) 12.050 6.603 ( 2.974 -1.886 1.217) 3.726 6.711 ( 4.507 -1.652 1.319) 4.978 ======================= Grid point 781 (268/344) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 0.669 1.193 -0.975) 1.680 2.470 ( -7.306 11.935 0.097) 13.994 3.037 ( 3.786 -4.022 0.308) 5.532 4.302 ( -9.191 12.365 -0.022) 15.407 4.609 ( 1.476 -1.770 -1.543) 2.773 5.580 ( 4.698 -5.188 -1.822) 7.232 6.203 ( -6.428 9.710 -1.178) 11.705 6.616 ( 0.731 -2.492 1.198) 2.860 6.758 ( 3.190 -3.542 1.221) 4.921 ======================= Grid point 791 (269/344) ======================= q-point: ( 0.47 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 0.000 5.952 0.548) 5.978 1.465 ( 0.000 12.065 0.963) 12.104 2.494 ( 0.000 20.569 -1.811) 20.649 3.593 ( -0.000 -2.282 -0.214) 2.292 5.121 ( 0.000 18.240 -0.237) 18.242 5.296 ( 0.000 9.249 0.038) 9.249 5.608 ( -0.000 -12.011 7.208) 14.007 6.538 ( 0.000 3.348 -0.403) 3.372 6.773 ( 0.000 5.192 -6.642) 8.430 ======================= Grid point 792 (270/344) ======================= q-point: ( 0.53 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 0.214 6.325 -0.314) 6.336 1.673 ( 9.726 10.502 0.610) 14.326 2.673 ( -0.757 17.049 -1.936) 17.175 3.703 ( 14.403 -2.208 -0.158) 14.572 4.997 ( -18.776 9.679 1.634) 21.187 5.449 ( -0.820 1.847 0.850) 2.193 5.727 ( 18.923 -1.634 3.857) 19.381 6.569 ( -0.561 3.741 -0.000) 3.783 6.762 ( -4.454 5.331 -5.172) 8.661 ======================= Grid point 793 (271/344) ======================= q-point: ( 0.60 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 1.227 6.342 -0.637) 6.491 1.988 ( 13.711 9.328 0.359) 16.588 2.795 ( -1.522 12.497 -1.650) 12.697 4.003 ( 21.004 -2.215 -0.215) 21.122 4.775 ( -15.339 5.344 2.277) 16.402 5.422 ( -3.224 1.443 0.307) 3.546 6.055 ( 16.997 -0.798 2.361) 17.179 6.587 ( -1.893 3.386 0.094) 3.881 6.702 ( -6.024 5.383 -3.552) 8.825 ======================= Grid point 794 (272/344) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 2.355 5.680 -0.471) 6.167 2.311 ( 11.938 8.830 0.259) 14.851 2.864 ( -1.280 7.465 -1.004) 7.640 4.335 ( 18.152 -2.332 -0.354) 18.305 4.607 ( -9.968 4.356 1.687) 11.008 5.383 ( -3.160 2.791 -0.206) 4.222 6.303 ( 12.658 -3.500 1.796) 13.255 6.558 ( -5.546 4.712 -0.955) 7.340 6.662 ( -2.595 3.753 -1.251) 4.732 ======================= Grid point 795 (273/344) ======================= q-point: ( 0.73 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 2.585 4.199 -0.277) 4.939 2.560 ( 5.443 9.234 0.096) 10.719 2.900 ( 0.660 1.674 -0.224) 1.813 4.534 ( -2.403 4.077 0.840) 4.807 4.540 ( 4.946 -0.520 -0.671) 5.018 5.390 ( 1.552 2.152 -0.350) 2.676 6.405 ( 0.690 -1.392 -0.105) 1.557 6.542 ( 0.627 3.312 0.149) 3.374 6.662 ( -0.038 0.690 -0.007) 0.691 ======================= Grid point 796 (274/344) ======================= q-point: ( 0.80 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 1.350 2.321 -0.377) 2.711 2.677 ( -2.905 9.802 -0.033) 10.224 2.927 ( 3.630 -3.677 0.208) 5.172 4.518 ( -4.934 3.732 0.238) 6.191 4.588 ( 1.428 2.325 -0.542) 2.781 5.458 ( 4.138 -0.302 -0.904) 4.246 6.372 ( -4.130 4.429 -0.950) 6.130 6.586 ( 1.110 -0.267 0.888) 1.447 6.673 ( 2.376 -2.886 0.487) 3.770 ======================= Grid point 807 (275/344) ======================= q-point: ( 0.53 0.53 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 0.000 6.666 -0.507) 6.685 1.682 ( 0.000 8.911 0.486) 8.925 2.841 ( 0.000 15.318 -2.001) 15.449 3.554 ( -0.000 -1.587 0.231) 1.604 5.325 ( -0.000 -9.023 6.784) 11.289 5.464 ( 0.000 7.269 -0.146) 7.270 5.494 ( 0.000 7.749 -0.560) 7.769 6.614 ( 0.000 4.016 0.086) 4.017 6.830 ( 0.000 4.089 -4.163) 5.835 ======================= Grid point 808 (276/344) ======================= q-point: ( 0.60 0.53 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 0.028 6.604 -0.393) 6.616 1.855 ( 9.734 7.155 0.272) 12.084 2.951 ( -2.385 11.923 -1.747) 12.284 3.672 ( 14.046 -0.928 0.417) 14.083 5.052 ( -14.324 -5.837 4.381) 16.076 5.518 ( -2.461 6.396 -0.093) 6.854 5.769 ( 15.730 2.268 1.097) 15.930 6.645 ( -1.007 3.417 0.085) 3.564 6.822 ( -3.407 3.632 -3.218) 5.929 ======================= Grid point 809 (277/344) ======================= q-point: ( 0.67 0.53 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.688 5.843 0.014) 5.884 2.138 ( 14.445 5.405 0.156) 15.424 2.992 ( -3.671 8.071 -1.238) 8.953 3.979 ( 20.008 -0.280 0.339) 20.013 4.792 ( -10.767 -4.219 3.061) 11.962 5.519 ( -5.281 7.251 0.011) 8.970 6.038 ( 14.467 -2.297 1.510) 14.725 6.644 ( -2.256 2.198 -0.179) 3.155 6.776 ( -4.714 3.922 -2.379) 6.577 ======================= Grid point 810 (278/344) ======================= q-point: ( 0.73 0.53 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 1.359 4.251 0.380) 4.479 2.438 ( 13.778 3.702 0.112) 14.267 2.981 ( -4.395 4.626 -0.679) 6.417 4.314 ( 17.075 -0.021 0.080) 17.075 4.626 ( -5.289 -2.212 1.605) 5.953 5.485 ( -5.964 5.935 0.660) 8.440 6.240 ( 11.363 -3.467 1.433) 11.967 6.614 ( -2.897 1.609 -0.785) 3.405 6.726 ( -4.300 3.106 -1.356) 5.475 ======================= Grid point 823 (279/344) ======================= q-point: ( 0.60 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 0.000 6.213 -0.026) 6.213 1.829 ( 0.000 5.373 0.074) 5.373 3.085 ( 0.000 10.175 -1.545) 10.292 3.535 ( -0.000 -0.648 0.974) 1.170 5.123 ( -0.000 -12.033 6.016) 13.453 5.582 ( 0.000 4.516 -0.393) 4.534 5.681 ( 0.000 8.071 -0.219) 8.074 6.686 ( 0.000 2.745 -0.097) 2.746 6.870 ( 0.000 2.493 -2.773) 3.729 ======================= Grid point 824 (280/344) ======================= q-point: ( 0.67 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -0.144 5.143 0.463) 5.165 1.963 ( 9.716 3.460 -0.087) 10.314 3.128 ( -3.701 6.698 -1.056) 7.724 3.673 ( 14.247 0.359 1.094) 14.294 4.929 ( -9.768 -7.685 4.368) 13.174 5.662 ( -0.437 6.799 0.202) 6.816 5.801 ( 9.035 -0.014 0.623) 9.056 6.694 ( -1.370 1.354 -0.400) 1.967 6.862 ( -2.432 2.423 -2.355) 4.163 ======================= Grid point 825 (281/344) ======================= q-point: (-0.27 -0.40 -0.80) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 0.175 3.313 0.882) 3.433 2.208 ( 14.554 1.559 -0.113) 14.638 3.102 ( -4.643 3.651 -0.607) 5.937 3.987 ( 19.359 0.327 0.726) 19.375 4.719 ( -8.223 -3.931 2.794) 9.532 5.662 ( -6.345 5.287 1.128) 8.336 5.994 ( 13.348 -2.518 1.021) 13.622 6.666 ( -2.371 0.206 -0.858) 2.529 6.822 ( -3.841 2.195 -1.818) 4.783 ======================= Grid point 839 (282/344) ======================= q-point: (-0.33 -0.33 -0.80) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.000 3.683 0.879) 3.786 1.898 ( 0.000 1.571 -0.307) 1.601 3.226 ( 0.000 4.633 -0.908) 4.721 3.543 ( -0.000 0.397 1.852) 1.894 4.969 ( -0.000 -6.829 5.137) 8.545 5.637 ( 0.000 1.358 -0.680) 1.519 5.802 ( 0.000 3.646 0.858) 3.745 6.711 ( 0.000 -0.029 -0.706) 0.707 6.895 ( 0.000 1.912 -2.214) 2.925 ======================= Grid point 840 (283/344) ======================= q-point: (-0.27 -0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -0.343 1.591 1.177) 2.009 1.993 ( 9.772 -0.248 -0.322) 9.781 3.206 ( -4.248 1.574 -0.456) 4.553 3.694 ( 13.978 0.526 1.598) 14.079 4.848 ( -8.366 -2.984 3.922) 9.709 5.753 ( 11.289 -0.594 0.006) 11.305 5.797 ( -3.843 1.412 1.339) 4.307 6.690 ( -1.276 -1.069 -1.029) 1.957 6.886 ( -2.136 1.549 -1.952) 3.282 ======================= Grid point 855 (284/344) ======================= q-point: (-0.27 -0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -0.000 -0.637 1.285) 1.434 1.890 ( -0.000 -2.056 -0.378) 2.090 3.252 ( -0.000 -1.630 -0.585) 1.731 3.573 ( -0.000 0.843 2.203) 2.359 4.934 ( -0.000 -0.172 4.654) 4.657 5.627 ( -0.000 -1.762 -0.822) 1.944 5.838 ( -0.000 -1.045 1.429) 1.771 6.682 ( -0.000 -1.952 -1.161) 2.272 6.912 ( 0.000 1.275 -1.948) 2.328 ======================= Grid point 968 (285/344) ======================= q-point: ( 0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( -0.000 -0.000 5.848) 5.848 0.343 ( -0.000 -0.000 5.848) 5.848 0.659 ( -0.000 -0.000 11.279) 11.279 3.824 ( 0.000 0.000 -0.897) 0.897 3.824 ( 0.000 -0.000 -0.897) 0.897 4.662 ( -0.000 0.000 0.602) 0.602 4.662 ( 0.000 -0.000 0.602) 0.602 6.548 ( 0.000 0.000 -2.535) 2.535 7.042 ( -0.000 -0.000 1.324) 1.324 ======================= Grid point 969 (286/344) ======================= q-point: ( 0.33 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 12.900 7.448 3.555) 15.314 0.646 ( 4.101 2.367 9.214) 10.360 0.844 ( 22.896 13.219 3.089) 26.618 3.801 ( -1.706 -0.985 -1.030) 2.223 3.982 ( 13.813 7.975 -2.328) 16.119 4.721 ( 4.825 2.786 0.677) 5.612 5.051 ( 26.887 15.523 -7.141) 31.857 6.529 ( -0.785 -0.453 -2.166) 2.348 6.937 ( -9.082 -5.243 1.692) 10.622 ======================= Grid point 970 (287/344) ======================= q-point: ( 0.40 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 2.789 1.610 6.714) 7.446 0.891 ( 14.055 8.115 2.056) 16.359 1.453 ( 25.665 14.818 0.687) 29.643 3.748 ( -2.362 -1.364 -1.277) 3.011 4.369 ( 18.917 10.922 -3.533) 22.127 4.875 ( 7.790 4.498 0.787) 9.030 5.652 ( 25.544 14.748 -8.271) 30.633 6.494 ( -2.504 -1.446 -0.153) 2.896 6.671 ( -12.741 -7.356 0.853) 14.737 ======================= Grid point 971 (288/344) ======================= q-point: ( 0.47 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 4.526 2.613 2.771) 5.915 1.210 ( 12.623 7.288 1.086) 14.616 2.006 ( 21.576 12.457 -0.198) 24.914 3.688 ( -2.290 -1.322 -1.464) 3.022 4.794 ( 18.173 10.492 -3.423) 21.262 5.074 ( 8.744 5.048 0.812) 10.129 6.139 ( 16.450 9.498 -8.417) 20.777 6.278 ( -13.469 -7.776 7.504) 17.268 6.530 ( -0.050 -0.029 -2.206) 2.206 ======================= Grid point 972 (289/344) ======================= q-point: ( 0.53 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 5.346 3.087 -0.143) 6.175 1.480 ( 10.266 5.927 0.438) 11.863 2.454 ( 17.123 9.886 -0.448) 19.777 3.633 ( -1.857 -1.072 -1.588) 2.669 5.175 ( 15.360 8.868 -2.570) 17.921 5.275 ( 8.092 4.672 0.767) 9.376 5.891 ( -15.530 -8.966 -0.983) 17.959 6.494 ( 9.521 5.497 1.146) 11.053 6.561 ( 3.939 2.274 -0.616) 4.590 ======================= Grid point 973 (290/344) ======================= q-point: ( 0.60 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 5.876 3.393 -1.445) 6.937 1.688 ( 7.453 4.303 0.181) 8.608 2.803 ( 13.064 7.542 -0.078) 15.085 3.592 ( -1.101 -0.636 -1.752) 2.165 5.447 ( 6.281 3.626 0.735) 7.289 5.479 ( 10.537 6.083 -0.961) 12.204 5.544 ( -12.763 -7.369 -3.251) 15.092 6.602 ( 3.177 1.834 0.751) 3.744 6.717 ( 5.591 3.228 1.543) 6.638 ======================= Grid point 974 (291/344) ======================= q-point: ( 0.67 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 5.495 3.172 -1.531) 6.527 1.827 ( 4.394 2.537 0.247) 5.080 3.061 ( 8.918 5.149 0.464) 10.308 3.570 ( -0.196 -0.113 -1.989) 2.002 5.243 ( -10.640 -6.143 -4.059) 12.939 5.568 ( 3.817 2.204 0.760) 4.473 5.695 ( 7.343 4.239 -1.480) 8.607 6.673 ( 2.279 1.316 1.067) 2.839 6.812 ( 2.539 1.466 2.065) 3.586 ======================= Grid point 975 (292/344) ======================= q-point: ( 0.73 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 3.268 1.887 -1.269) 3.981 1.894 ( 1.289 0.744 0.386) 1.538 3.216 ( 4.132 2.386 0.751) 4.830 3.566 ( 0.478 0.276 -2.188) 2.256 5.028 ( -6.097 -3.520 -5.144) 8.719 5.629 ( 1.132 0.654 0.810) 1.538 5.814 ( 3.327 1.921 -1.287) 4.051 6.702 ( -0.159 -0.092 1.003) 1.020 6.869 ( 1.827 1.055 2.323) 3.138 ======================= Grid point 984 (293/344) ======================= q-point: ( 0.33 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.000 14.020 3.842) 14.537 0.688 ( -0.000 4.142 8.926) 9.840 0.863 ( 0.000 26.215 2.202) 26.307 3.786 ( -0.000 -2.740 -0.829) 2.862 3.934 ( 0.000 11.267 -0.615) 11.283 4.733 ( 0.000 6.125 0.521) 6.147 5.031 ( 0.000 29.201 -5.814) 29.774 6.522 ( 0.000 -0.694 -2.084) 2.197 6.962 ( -0.000 -7.638 0.794) 7.680 ======================= Grid point 985 (294/344) ======================= q-point: ( 0.40 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 0.841 1.135 7.194) 7.331 0.816 ( 9.794 14.448 2.473) 17.630 1.290 ( 14.179 25.815 0.587) 29.459 3.842 ( 2.033 3.333 -1.792) 4.296 4.070 ( 8.368 6.192 -0.793) 10.440 4.879 ( 5.710 10.808 0.526) 12.235 5.436 ( 15.521 23.269 -6.295) 28.670 6.503 ( -0.605 -0.793 -1.300) 1.638 6.797 ( -8.934 -8.484 0.047) 12.321 ======================= Grid point 986 (295/344) ======================= q-point: ( 0.47 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 2.794 1.902 3.889) 5.152 1.146 ( 9.480 14.954 1.226) 17.748 1.802 ( 17.713 18.434 -0.093) 25.565 3.838 ( -8.401 10.462 -1.519) 13.504 4.371 ( 23.422 -4.135 -1.886) 23.859 5.107 ( 5.027 14.042 0.407) 14.920 5.919 ( 18.634 14.485 -3.808) 23.907 6.443 ( -8.203 -5.142 2.374) 9.968 6.551 ( -6.071 -2.352 -2.787) 7.082 ======================= Grid point 987 (296/344) ======================= q-point: ( 0.53 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 4.324 2.539 0.813) 5.080 1.444 ( 7.008 14.593 0.446) 16.194 2.260 ( 16.806 12.433 -0.325) 20.908 3.781 ( -9.451 10.932 -1.409) 14.519 4.738 ( 24.840 -7.105 -1.671) 25.890 5.318 ( 3.859 11.147 0.563) 11.809 6.135 ( -15.975 0.658 -4.430) 16.591 6.334 ( 14.638 3.973 3.881) 15.656 6.531 ( 1.299 1.209 -1.046) 2.061 ======================= Grid point 988 (297/344) ======================= q-point: ( 0.60 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 5.390 3.102 -0.882) 6.281 1.684 ( 4.103 13.516 0.051) 14.125 2.635 ( 14.490 7.969 0.012) 16.537 3.727 ( -8.585 10.848 -1.386) 13.903 5.050 ( 20.107 -10.189 -1.395) 22.584 5.447 ( 2.630 1.752 0.753) 3.248 5.879 ( -15.196 10.071 -3.269) 18.521 6.560 ( 4.535 1.517 0.677) 4.829 6.617 ( 8.361 1.435 1.858) 8.684 ======================= Grid point 989 (298/344) ======================= q-point: ( 0.67 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 5.824 3.344 -1.261) 6.833 1.858 ( 1.074 11.944 0.027) 11.993 2.924 ( 11.474 4.132 0.523) 12.206 3.694 ( -7.352 11.372 -1.456) 13.619 5.133 ( 4.578 -16.310 -2.491) 17.122 5.518 ( 6.722 1.135 -0.145) 6.819 5.807 ( -8.274 14.983 -2.060) 17.239 6.637 ( 3.284 0.847 0.765) 3.477 6.756 ( 5.598 -0.437 2.324) 6.077 ======================= Grid point 990 (299/344) ======================= q-point: ( 0.73 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 4.647 2.520 -1.126) 5.405 1.961 ( -2.015 10.139 0.200) 10.339 3.118 ( 7.786 0.350 0.715) 7.827 3.688 ( -6.518 12.268 -1.556) 13.979 4.976 ( -1.234 -13.182 -3.944) 13.814 5.666 ( 5.957 3.572 -0.437) 6.960 5.810 ( -4.848 7.996 -1.055) 9.410 6.687 ( 1.733 -0.618 0.840) 2.023 6.835 ( 3.471 -0.661 2.344) 4.241 ======================= Grid point 1000 (300/344) ======================= q-point: ( 0.40 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -0.000 1.259 6.074) 6.204 0.878 ( 0.000 15.981 2.377) 16.157 1.471 ( 0.000 29.748 -0.041) 29.748 3.714 ( -0.000 -3.502 -0.540) 3.543 4.262 ( 0.000 20.485 -0.160) 20.485 4.897 ( 0.000 9.401 0.275) 9.405 5.526 ( 0.000 21.002 -2.842) 21.193 6.496 ( -0.000 -0.646 -1.120) 1.293 6.787 ( -0.000 -7.918 -2.694) 8.364 ======================= Grid point 1001 (301/344) ======================= q-point: ( 0.47 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.596 2.358 3.789) 4.502 1.138 ( 9.233 15.245 1.523) 17.888 1.813 ( 6.295 25.180 -0.544) 25.960 3.823 ( 14.627 -2.802 -1.090) 14.933 4.328 ( -12.125 17.679 -0.020) 21.437 5.115 ( 9.146 11.685 0.230) 14.841 5.786 ( 10.630 11.486 1.455) 15.717 6.480 ( -1.010 -0.772 -0.344) 1.317 6.642 ( -7.001 -3.510 -5.132) 9.364 ======================= Grid point 1002 (302/344) ======================= q-point: ( 0.53 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 2.190 3.120 1.332) 4.038 1.469 ( 9.506 15.601 0.654) 18.281 2.168 ( 9.496 17.883 -0.722) 20.261 4.054 ( 4.390 7.485 -1.615) 8.826 4.323 ( 3.998 4.139 0.120) 5.756 5.347 ( 4.419 8.301 0.602) 9.423 6.107 ( 15.785 1.599 5.175) 16.689 6.381 ( -10.483 2.975 -4.458) 11.774 6.536 ( -1.289 1.937 -2.579) 3.474 ======================= Grid point 1003 (303/344) ======================= q-point: ( 0.60 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 3.813 3.729 -0.308) 5.343 1.768 ( 5.670 16.490 0.077) 17.437 2.493 ( 11.196 10.875 -0.317) 15.612 4.062 ( -12.562 16.446 -0.868) 20.713 4.578 ( 21.871 -7.261 -0.660) 23.054 5.430 ( 0.553 -0.116 0.874) 1.041 6.202 ( -10.572 7.911 -2.138) 13.377 6.409 ( 11.910 1.303 1.434) 12.066 6.558 ( 1.671 1.813 -0.308) 2.485 ======================= Grid point 1004 (304/344) ======================= q-point: ( 0.67 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 5.000 4.114 -0.820) 6.527 1.994 ( 1.193 16.450 -0.149) 16.494 2.770 ( 11.048 5.331 0.376) 12.273 4.008 ( -11.820 16.530 -0.652) 20.332 4.819 ( 14.230 -10.761 -1.446) 17.899 5.425 ( 2.622 -2.341 0.123) 3.518 6.117 ( -10.608 13.196 -2.817) 17.164 6.577 ( 5.687 -0.870 1.046) 5.847 6.636 ( 6.554 -0.225 1.862) 6.817 ======================= Grid point 1005 (305/344) ======================= q-point: ( 0.73 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 4.870 3.570 -0.791) 6.090 2.140 ( -2.671 15.201 -0.071) 15.434 2.980 ( 8.844 1.064 0.772) 8.941 3.984 ( -9.958 16.933 -0.702) 19.657 4.824 ( 2.305 -12.075 -2.525) 12.549 5.522 ( 9.146 -0.697 -0.479) 9.185 6.057 ( -9.739 11.337 -1.843) 15.059 6.640 ( 2.969 -1.057 0.647) 3.217 6.749 ( 5.873 -1.629 2.256) 6.499 ======================= Grid point 1016 (306/344) ======================= q-point: ( 0.47 0.47 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.000 3.256 2.576) 4.152 1.201 ( 0.000 14.447 1.405) 14.515 2.025 ( 0.000 25.393 -1.025) 25.414 3.646 ( -0.000 -3.002 -0.036) 3.002 4.704 ( 0.000 22.189 0.137) 22.190 5.099 ( 0.000 10.138 -0.047) 10.138 5.779 ( -0.000 1.624 6.180) 6.390 6.486 ( 0.000 0.883 -0.791) 1.186 6.663 ( 0.000 0.722 -7.690) 7.724 ======================= Grid point 1017 (307/344) ======================= q-point: ( 0.53 0.47 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.285 4.170 1.111) 4.325 1.436 ( 9.417 13.233 0.864) 16.265 2.278 ( 1.814 21.428 -1.295) 21.543 3.756 ( 15.014 -2.993 -0.137) 15.310 4.702 ( -17.581 17.988 0.370) 25.155 5.332 ( 7.662 9.236 -0.070) 12.001 5.870 ( 10.971 -6.022 7.758) 14.724 6.494 ( -1.200 3.302 -1.217) 3.718 6.618 ( -4.702 5.211 -7.204) 10.058 ======================= Grid point 1018 (308/344) ======================= q-point: ( 0.60 0.47 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 1.571 4.909 0.026) 5.155 1.764 ( 11.760 12.972 0.393) 17.513 2.502 ( 2.939 15.733 -1.103) 16.043 4.057 ( 21.242 -2.764 -0.453) 21.425 4.562 ( -16.410 14.438 0.762) 21.871 5.433 ( -0.510 0.163 0.673) 0.860 6.101 ( 16.283 -3.203 5.179) 17.384 6.486 ( -5.677 7.464 -3.169) 9.899 6.578 ( -2.362 4.297 -2.813) 5.654 ======================= Grid point 1019 (309/344) ======================= q-point: ( 0.67 0.47 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 3.150 5.313 -0.334) 6.185 2.081 ( 8.193 13.942 0.073) 16.171 2.692 ( 4.899 9.179 -0.379) 10.412 4.351 ( 3.300 7.378 -0.565) 8.102 4.476 ( 2.546 1.544 0.512) 3.021 5.390 ( -1.490 -2.660 0.221) 3.057 6.347 ( 7.957 3.132 1.782) 8.735 6.433 ( -3.646 3.748 -1.836) 5.542 6.598 ( 0.895 2.400 -0.251) 2.574 ======================= Grid point 1020 (310/344) ======================= q-point: ( 0.73 0.47 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 3.915 4.854 -0.289) 6.243 2.314 ( 1.746 14.694 -0.145) 14.798 2.856 ( 6.751 2.936 0.434) 7.375 4.331 ( -10.636 14.370 0.216) 17.879 4.624 ( 9.337 -6.959 -1.310) 11.718 5.383 ( 4.069 -1.370 -0.158) 4.296 6.325 ( -9.626 8.738 -2.164) 13.179 6.543 ( 7.919 -2.614 1.613) 8.494 6.651 ( 3.486 0.477 0.834) 3.616 ======================= Grid point 1032 (311/344) ======================= q-point: ( 0.53 0.53 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.000 5.070 0.540) 5.099 1.475 ( 0.000 11.838 0.734) 11.861 2.475 ( 0.000 20.252 -1.588) 20.314 3.594 ( -0.000 -2.289 0.434) 2.330 5.122 ( 0.000 18.487 0.446) 18.492 5.295 ( 0.000 9.261 -0.264) 9.265 5.693 ( -0.000 -13.176 7.955) 15.391 6.534 ( 0.000 3.784 -0.388) 3.804 6.696 ( 0.000 6.771 -6.931) 9.689 ======================= Grid point 1033 (312/344) ======================= q-point: ( 0.60 0.53 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.106 5.864 0.135) 5.867 1.679 ( 9.647 10.362 0.453) 14.164 2.653 ( -0.639 16.873 -1.544) 16.955 3.705 ( 14.189 -2.139 0.465) 14.356 5.016 ( -18.773 11.088 1.617) 21.862 5.455 ( -0.257 2.371 0.215) 2.395 5.777 ( 17.913 -4.552 4.896) 19.119 6.568 ( -0.530 3.991 -0.154) 4.029 6.704 ( -4.162 6.760 -5.097) 9.434 ======================= Grid point 1034 (313/344) ======================= q-point: ( 0.67 0.53 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 1.142 6.283 0.106) 6.387 1.991 ( 13.673 9.276 0.281) 16.525 2.779 ( -1.228 12.403 -1.117) 12.514 4.003 ( 20.657 -2.053 0.226) 20.760 4.799 ( -15.899 6.265 2.002) 17.206 5.425 ( -3.325 0.998 0.133) 3.474 6.084 ( 16.942 -1.791 2.869) 17.276 6.585 ( -2.448 3.755 -0.418) 4.502 6.665 ( -5.070 5.916 -3.095) 8.383 ======================= Grid point 1048 (314/344) ======================= q-point: ( 0.60 0.60 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.000 6.451 0.248) 6.456 1.687 ( 0.000 8.756 0.299) 8.761 2.821 ( 0.000 15.293 -1.550) 15.371 3.560 ( -0.000 -1.520 0.923) 1.778 5.400 ( -0.000 -4.443 6.372) 7.768 5.461 ( 0.000 7.264 -0.418) 7.276 5.492 ( 0.000 2.419 0.325) 2.441 6.613 ( 0.000 4.089 -0.235) 4.096 6.784 ( 0.000 5.234 -4.011) 6.594 ======================= Grid point 1049 (315/344) ======================= q-point: (-0.33 -0.40 -0.73) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 0.017 6.632 0.495) 6.651 1.857 ( 9.749 7.016 0.134) 12.012 2.934 ( -2.275 12.021 -1.247) 12.298 3.680 ( 13.824 -0.804 1.017) 13.885 5.098 ( -15.500 -5.036 3.753) 16.724 5.517 ( -2.454 6.222 0.030) 6.688 5.785 ( 16.573 1.290 1.728) 16.713 6.643 ( -0.967 3.394 -0.356) 3.547 6.787 ( -3.291 4.286 -3.052) 6.206 ======================= Grid point 1064 (316/344) ======================= q-point: (-0.33 -0.33 -0.73) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 6.326 0.852) 6.383 1.829 ( 0.000 5.205 -0.100) 5.206 3.070 ( 0.000 10.330 -1.105) 10.389 3.549 ( -0.000 -0.424 1.621) 1.676 5.188 ( -0.000 -12.481 5.590) 13.676 5.576 ( 0.000 4.457 -0.627) 4.501 5.683 ( 0.000 8.392 0.594) 8.413 6.682 ( 0.000 2.692 -0.612) 2.761 6.839 ( 0.000 2.862 -2.668) 3.913 ======================= Grid point 1209 (317/344) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -0.000 -0.000 4.387) 4.387 0.401 ( -0.000 -0.000 4.387) 4.387 0.770 ( -0.000 -0.000 8.484) 8.484 3.815 ( 0.000 0.000 -0.776) 0.776 3.815 ( 0.000 -0.000 -0.776) 0.776 4.668 ( -0.000 -0.000 0.516) 0.516 4.668 ( -0.000 -0.000 0.516) 0.516 6.522 ( 0.000 0.000 -2.116) 2.116 7.055 ( -0.000 -0.000 1.050) 1.050 ======================= Grid point 1210 (318/344) ======================= q-point: ( 0.40 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 12.168 7.025 2.501) 14.271 0.738 ( 6.625 3.825 7.320) 10.588 0.872 ( 18.815 10.863 1.936) 21.812 3.790 ( -1.838 -1.061 -0.931) 2.317 3.958 ( 12.740 7.356 -1.960) 14.841 4.728 ( 4.899 2.829 0.620) 5.691 4.994 ( 23.738 13.705 -3.410) 27.622 6.508 ( -0.505 -0.292 -1.679) 1.778 6.954 ( -8.797 -5.079 1.242) 10.234 ======================= Grid point 1211 (319/344) ======================= q-point: ( 0.47 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 1.284 0.742 5.033) 5.247 0.910 ( 13.681 7.899 1.238) 15.846 1.458 ( 25.309 14.612 0.359) 29.227 3.734 ( -2.492 -1.439 -1.200) 3.118 4.330 ( 18.673 10.781 -3.356) 21.821 4.884 ( 7.837 4.525 0.756) 9.081 5.578 ( 25.477 14.709 -5.182) 29.871 6.491 ( -0.579 -0.335 -0.347) 0.754 6.685 ( -13.819 -7.978 1.616) 16.038 ======================= Grid point 1212 (320/344) ======================= q-point: ( 0.53 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 3.116 1.799 1.813) 4.029 1.219 ( 12.377 7.146 0.474) 14.299 2.005 ( 21.383 12.345 0.049) 24.691 3.671 ( -2.363 -1.364 -1.379) 3.057 4.757 ( 18.485 10.673 -3.000) 21.555 5.083 ( 8.733 5.042 0.784) 10.115 6.038 ( 11.062 6.387 -8.974) 15.611 6.372 ( -7.753 -4.476 8.574) 12.396 6.510 ( 0.772 0.446 -1.268) 1.550 ======================= Grid point 1213 (321/344) ======================= q-point: ( 0.60 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 4.527 2.614 -0.292) 5.236 1.483 ( 10.155 5.863 0.039) 11.725 2.453 ( 17.149 9.901 0.291) 19.804 3.616 ( -1.918 -1.107 -1.425) 2.634 5.149 ( 15.735 9.085 -1.981) 18.277 5.284 ( 8.066 4.657 0.704) 9.340 5.854 ( -14.327 -8.272 -5.302) 17.372 6.516 ( 6.507 3.757 1.927) 7.756 6.570 ( 6.131 3.540 2.702) 7.577 ======================= Grid point 1214 (322/344) ======================= q-point: ( 0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 5.630 3.250 -0.947) 6.569 1.689 ( 7.490 4.324 -0.058) 8.648 2.808 ( 13.172 7.605 0.810) 15.232 3.574 ( -1.219 -0.704 -1.464) 2.031 5.455 ( 6.286 3.629 0.627) 7.286 5.458 ( 8.210 4.740 -3.430) 10.081 5.507 ( -10.390 -5.999 -2.613) 12.279 6.609 ( 3.434 1.983 0.536) 4.001 6.743 ( 5.295 3.057 3.149) 6.877 ======================= Grid point 1225 (323/344) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 13.372 2.953) 13.694 0.776 ( 0.000 7.112 6.733) 9.793 0.880 ( 0.000 21.779 0.796) 21.793 3.778 ( -0.000 -2.720 -0.513) 2.768 3.928 ( 0.000 11.567 -0.429) 11.574 4.738 ( 0.000 6.086 0.302) 6.093 4.984 ( 0.000 26.466 -2.794) 26.613 6.502 ( 0.000 -0.472 -1.490) 1.562 6.969 ( -0.000 -8.367 0.480) 8.381 ======================= Grid point 1226 (324/344) ======================= q-point: ( 0.47 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.869 1.179 4.623) 4.850 0.840 ( 8.453 13.209 1.895) 15.796 1.294 ( 14.210 25.402 0.112) 29.106 3.826 ( 1.976 2.946 -1.143) 3.727 4.062 ( 6.902 7.282 -0.670) 10.055 4.884 ( 5.794 10.710 0.334) 12.182 5.384 ( 15.056 24.023 -3.221) 28.533 6.491 ( -0.183 -0.332 -0.811) 0.895 6.798 ( -8.301 -10.212 0.070) 13.161 ======================= Grid point 1227 (325/344) ======================= q-point: ( 0.53 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 1.709 0.996 2.290) 3.026 1.156 ( 9.115 14.865 0.547) 17.446 1.801 ( 17.726 18.114 -0.006) 25.345 3.824 ( -8.351 10.340 -1.077) 13.334 4.352 ( 22.588 -3.052 -1.548) 22.846 5.112 ( 5.066 14.015 0.345) 14.906 5.877 ( 16.601 16.880 -3.600) 23.948 6.477 ( -3.672 -4.298 3.235) 6.513 6.525 ( -7.558 -5.211 -1.683) 9.333 ======================= Grid point 1228 (326/344) ======================= q-point: ( 0.60 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 3.485 2.000 0.226) 4.024 1.446 ( 6.838 14.516 -0.018) 16.046 2.259 ( 16.960 12.283 0.263) 20.942 3.767 ( -9.565 11.052 -1.064) 14.655 4.721 ( 24.695 -6.545 -1.322) 25.582 5.325 ( 3.890 11.439 0.526) 12.094 6.057 ( -11.854 4.248 -8.352) 15.111 6.403 ( 10.053 0.296 7.021) 12.266 6.527 ( 2.228 1.288 0.361) 2.598 ======================= Grid point 1229 (327/344) ======================= q-point: ( 0.67 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 5.038 2.941 -0.562) 5.860 1.683 ( 4.105 13.481 -0.219) 14.094 2.640 ( 14.700 7.919 0.854) 16.719 3.713 ( -8.764 11.034 -1.017) 14.127 5.033 ( 19.773 -10.265 -1.539) 22.332 5.454 ( 2.398 1.567 0.376) 2.889 5.832 ( -14.438 11.211 -4.824) 18.906 6.565 ( 3.925 1.568 0.361) 4.242 6.652 ( 8.687 0.731 4.103) 9.636 ======================= Grid point 1241 (328/344) ======================= q-point: ( 0.47 0.47 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -0.000 0.212 3.620) 3.626 0.901 ( 0.000 15.629 1.714) 15.723 1.468 ( 0.000 29.380 -0.329) 29.382 3.711 ( -0.000 -3.402 -0.032) 3.403 4.264 ( 0.000 20.584 0.526) 20.591 4.899 ( 0.000 9.323 -0.041) 9.323 5.507 ( 0.000 24.042 -0.624) 24.050 6.487 ( 0.000 -0.235 -0.474) 0.528 6.758 ( -0.000 -10.822 -2.521) 11.112 ======================= Grid point 1242 (329/344) ======================= q-point: ( 0.53 0.47 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 0.155 1.441 1.961) 2.439 1.152 ( 8.866 15.086 0.932) 17.523 1.807 ( 6.393 24.762 -0.500) 25.579 3.815 ( 13.840 -2.462 -0.332) 14.062 4.330 ( -12.311 17.740 0.407) 21.597 5.116 ( 9.310 11.582 -0.009) 14.860 5.808 ( 9.893 16.178 2.437) 19.119 6.482 ( -0.395 -1.062 0.593) 1.279 6.586 ( -6.416 -6.884 -4.859) 10.591 ======================= Grid point 1243 (330/344) ======================= q-point: ( 0.60 0.47 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 1.611 2.561 0.481) 3.063 1.474 ( 9.181 15.598 0.227) 18.100 2.163 ( 9.817 17.512 -0.271) 20.078 4.042 ( 4.370 7.462 -0.560) 8.665 4.324 ( 3.290 4.811 0.025) 5.829 5.351 ( 4.726 8.431 0.221) 9.668 6.155 ( 12.910 8.654 2.795) 15.791 6.338 ( -9.276 -3.507 -2.625) 10.258 6.517 ( 0.446 1.731 -0.790) 1.955 ======================= Grid point 1244 (331/344) ======================= q-point: ( 0.67 0.47 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 3.475 3.574 -0.183) 4.988 1.767 ( 5.483 16.537 -0.175) 17.423 2.493 ( 11.661 10.616 0.433) 15.775 4.056 ( -12.644 16.695 -0.253) 20.945 4.570 ( 21.249 -6.958 -0.719) 22.371 5.436 ( 0.466 -0.184 0.139) 0.520 6.159 ( -11.786 10.555 -4.986) 16.588 6.443 ( 12.348 -0.820 4.082) 13.031 6.560 ( 2.653 1.493 0.744) 3.134 ======================= Grid point 1257 (332/344) ======================= q-point: ( 0.53 0.53 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 0.000 2.503 1.163) 2.760 1.214 ( 0.000 14.223 0.882) 14.250 2.015 ( 0.000 24.990 -0.839) 25.004 3.649 ( -0.000 -2.925 0.556) 2.977 4.711 ( 0.000 21.970 1.060) 21.996 5.096 ( 0.000 10.107 -0.364) 10.114 5.855 ( 0.000 5.130 7.374) 8.983 6.480 ( 0.000 -0.216 -0.502) 0.546 6.576 ( 0.000 -0.399 -7.699) 7.709 ======================= Grid point 1258 (333/344) ======================= q-point: ( 0.60 0.53 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 0.070 3.710 0.472) 3.740 1.443 ( 9.251 13.133 0.478) 16.071 2.265 ( 1.964 21.069 -0.866) 21.178 3.758 ( 14.636 -2.851 0.516) 14.920 4.709 ( -17.672 18.123 0.840) 25.327 5.330 ( 7.945 9.205 -0.349) 12.165 5.961 ( 10.217 -6.393 8.558) 14.782 6.469 ( -3.260 5.229 -3.995) 7.344 6.549 ( -2.126 4.283 -4.309) 6.437 ======================= Grid point 1273 (334/344) ======================= q-point: (-0.40 -0.40 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 0.000 4.819 0.440) 4.839 1.481 ( 0.000 11.720 0.377) 11.726 2.460 ( 0.000 19.982 -1.034) 20.008 3.602 ( -0.000 -2.266 1.015) 2.483 5.132 ( 0.000 18.448 1.210) 18.487 5.290 ( 0.000 9.284 -0.525) 9.299 5.781 ( -0.000 -14.672 7.499) 16.478 6.529 ( 0.000 4.421 -0.592) 4.461 6.622 ( 0.000 8.181 -6.118) 10.216 ======================= Grid point 1451 (335/344) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( -0.000 -0.000 2.720) 2.720 0.440 ( -0.000 -0.000 2.720) 2.720 0.847 ( -0.000 -0.000 5.270) 5.270 3.807 ( 0.000 -0.000 -0.524) 0.524 3.807 ( 0.000 0.000 -0.524) 0.524 4.673 ( -0.000 0.000 0.346) 0.346 4.673 ( -0.000 -0.000 0.346) 0.346 6.502 ( 0.000 0.000 -1.397) 1.397 7.065 ( -0.000 -0.000 0.667) 0.667 ======================= Grid point 1452 (336/344) ======================= q-point: ( 0.47 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 11.661 6.732 1.165) 13.515 0.808 ( 10.614 6.128 5.225) 13.323 0.884 ( 13.864 8.004 0.181) 16.010 3.781 ( -1.995 -1.152 -0.675) 2.400 3.939 ( 11.720 6.766 -1.304) 13.595 4.734 ( 4.998 2.885 0.463) 5.789 4.968 ( 22.063 12.738 -1.441) 25.517 6.493 ( -0.310 -0.179 -0.973) 1.037 6.965 ( -8.499 -4.907 0.788) 9.846 ======================= Grid point 1453 (337/344) ======================= q-point: ( 0.53 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.267 0.154 2.491) 2.510 0.918 ( 13.457 7.769 0.238) 15.540 1.461 ( 25.209 14.555 0.245) 29.110 3.722 ( -2.651 -1.531 -0.918) 3.196 4.297 ( 18.346 10.592 -2.496) 21.331 4.891 ( 7.909 4.566 0.601) 9.152 5.533 ( 24.429 14.104 -2.946) 28.361 6.487 ( 0.181 0.104 -0.339) 0.398 6.706 ( -13.251 -7.650 2.088) 15.442 ======================= Grid point 1454 (338/344) ======================= q-point: ( 0.60 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 2.277 1.315 0.415) 2.662 1.220 ( 12.270 7.084 -0.219) 14.170 2.007 ( 21.422 12.368 0.446) 24.740 3.658 ( -2.449 -1.414 -1.057) 3.019 4.728 ( 18.788 10.847 -2.090) 21.794 5.091 ( 8.737 5.044 0.624) 10.108 5.942 ( 7.608 4.392 -8.247) 12.049 6.457 ( -4.690 -2.708 5.468) 7.696 6.509 ( 1.440 0.831 2.351) 2.879 ======================= Grid point 1467 (339/344) ======================= q-point: ( 0.47 0.47 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 13.096 1.715) 13.208 0.838 ( 0.000 12.988 4.299) 13.681 0.879 ( 0.000 15.052 -0.959) 15.083 3.775 ( -0.000 -2.629 -0.113) 2.631 3.926 ( 0.000 11.998 -0.018) 11.998 4.740 ( 0.000 6.004 0.037) 6.004 4.964 ( 0.000 25.064 -1.037) 25.085 6.490 ( 0.000 -0.312 -0.713) 0.778 6.973 ( -0.000 -8.949 0.092) 8.950 ======================= Grid point 1468 (340/344) ======================= q-point: ( 0.53 0.47 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 3.428 5.584 1.257) 6.672 0.858 ( 4.899 8.242 1.065) 9.648 1.294 ( 14.405 25.220 -0.032) 29.044 3.817 ( 1.768 2.842 -0.392) 3.370 4.056 ( 5.573 8.164 -0.259) 9.888 4.886 ( 5.964 10.580 0.115) 12.146 5.361 ( 14.493 24.424 -0.976) 28.417 6.485 ( 0.004 -0.029 -0.275) 0.276 6.798 ( -7.392 -11.418 0.029) 13.602 ======================= Grid point 1469 (341/344) ======================= q-point: ( 0.60 0.47 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 1.149 0.618 0.208) 1.321 1.158 ( 8.819 14.957 -0.207) 17.365 1.802 ( 17.924 17.946 0.251) 25.365 3.815 ( -8.578 10.437 -0.431) 13.516 4.338 ( 21.936 -2.249 -0.975) 22.072 5.115 ( 5.200 13.947 0.212) 14.887 5.840 ( 13.178 17.400 -3.118) 22.049 6.492 ( 0.082 0.450 -0.820) 0.939 6.535 ( -7.519 -10.585 3.818) 13.533 ======================= Grid point 1483 (342/344) ======================= q-point: ( 0.53 0.53 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -0.000 -0.140 0.591) 0.607 0.915 ( 0.000 15.479 0.795) 15.499 1.465 ( 0.000 29.185 -0.330) 29.187 3.714 ( -0.000 -3.247 0.483) 3.283 4.275 ( 0.000 20.832 1.444) 20.882 4.897 ( 0.000 9.228 -0.349) 9.235 5.510 ( 0.000 26.387 1.180) 26.414 6.485 ( 0.000 0.171 0.049) 0.178 6.731 ( -0.000 -13.395 -2.355) 13.601 ======================= Grid point 1694 (343/344) ======================= q-point: ( 0.47 0.47 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( -0.000 -0.000 0.921) 0.921 0.461 ( -0.000 -0.000 0.921) 0.921 0.886 ( -0.000 -0.000 1.788) 1.788 3.803 ( 0.000 0.000 -0.185) 0.185 3.803 ( 0.000 -0.000 -0.185) 0.185 4.676 ( -0.000 0.000 0.121) 0.121 4.676 ( -0.000 -0.000 0.121) 0.121 6.491 ( 0.000 0.000 -0.488) 0.488 7.070 ( -0.000 -0.000 0.228) 0.228 ======================= Grid point 1695 (344/344) ======================= q-point: ( 0.53 0.47 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 2.72e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 11.379 6.570 -0.292) 13.143 0.854 ( 18.943 10.937 2.787) 22.050 0.875 ( 5.154 2.976 -1.697) 6.189 3.776 ( -2.149 -1.241 -0.306) 2.501 3.929 ( 10.935 6.313 -0.592) 12.640 4.738 ( 5.104 2.947 0.232) 5.898 4.959 ( 21.443 12.380 -0.183) 24.760 6.487 ( -0.230 -0.133 -0.143) 0.301 6.971 ( -8.159 -4.711 0.338) 9.427 =================== 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 3/30375 10.0 97.986 97.986 15.948 0.000 -0.000 -0.000 3/30375 20.0 78.911 78.911 8.253 0.000 -0.000 -0.000 3/30375 30.0 57.983 57.983 5.454 0.000 -0.000 -0.000 3/30375 40.0 41.055 41.055 3.963 0.000 -0.000 -0.000 3/30375 50.0 29.643 29.643 3.057 0.000 -0.000 -0.000 3/30375 60.0 22.440 22.440 2.468 0.000 -0.000 -0.000 3/30375 70.0 17.805 17.805 2.065 0.000 -0.000 -0.000 3/30375 80.0 14.683 14.683 1.774 0.000 -0.000 -0.000 3/30375 90.0 12.477 12.477 1.556 0.000 -0.000 -0.000 3/30375 100.0 10.849 10.849 1.387 0.000 -0.000 -0.000 3/30375 110.0 9.603 9.603 1.252 0.000 -0.000 -0.000 3/30375 120.0 8.620 8.620 1.141 0.000 -0.000 -0.000 3/30375 130.0 7.826 7.826 1.049 0.000 -0.000 -0.000 3/30375 140.0 7.171 7.171 0.971 0.000 -0.000 -0.000 3/30375 150.0 6.620 6.620 0.903 0.000 -0.000 -0.000 3/30375 160.0 6.151 6.151 0.845 0.000 -0.000 -0.000 3/30375 170.0 5.746 5.746 0.794 0.000 -0.000 -0.000 3/30375 180.0 5.393 5.393 0.749 0.000 -0.000 -0.000 3/30375 190.0 5.082 5.082 0.709 0.000 -0.000 -0.000 3/30375 200.0 4.806 4.806 0.673 0.000 -0.000 -0.000 3/30375 210.0 4.560 4.560 0.640 0.000 -0.000 -0.000 3/30375 220.0 4.338 4.338 0.611 0.000 -0.000 -0.000 3/30375 230.0 4.137 4.137 0.584 0.000 -0.000 -0.000 3/30375 240.0 3.955 3.955 0.559 0.000 -0.000 -0.000 3/30375 250.0 3.788 3.788 0.537 0.000 -0.000 -0.000 3/30375 260.0 3.635 3.635 0.516 0.000 -0.000 -0.000 3/30375 270.0 3.494 3.494 0.497 0.000 -0.000 -0.000 3/30375 280.0 3.364 3.364 0.479 0.000 -0.000 -0.000 3/30375 290.0 3.244 3.244 0.462 0.000 -0.000 -0.000 3/30375 300.0 3.132 3.132 0.447 0.000 -0.000 -0.000 3/30375 310.0 3.027 3.027 0.432 0.000 -0.000 -0.000 3/30375 320.0 2.930 2.930 0.419 0.000 -0.000 -0.000 3/30375 330.0 2.838 2.838 0.406 0.000 -0.000 -0.000 3/30375 340.0 2.753 2.753 0.394 0.000 -0.000 -0.000 3/30375 350.0 2.672 2.672 0.383 0.000 -0.000 -0.000 3/30375 360.0 2.596 2.596 0.372 0.000 -0.000 -0.000 3/30375 370.0 2.524 2.524 0.362 0.000 -0.000 -0.000 3/30375 380.0 2.456 2.456 0.352 0.000 -0.000 -0.000 3/30375 390.0 2.392 2.392 0.343 0.000 -0.000 -0.000 3/30375 400.0 2.331 2.331 0.335 0.000 -0.000 -0.000 3/30375 410.0 2.273 2.273 0.326 0.000 -0.000 -0.000 3/30375 420.0 2.218 2.218 0.319 0.000 -0.000 -0.000 3/30375 430.0 2.166 2.166 0.311 0.000 -0.000 -0.000 3/30375 440.0 2.116 2.116 0.304 0.000 -0.000 -0.000 3/30375 450.0 2.068 2.068 0.297 0.000 -0.000 -0.000 3/30375 460.0 2.023 2.023 0.291 0.000 -0.000 -0.000 3/30375 470.0 1.979 1.979 0.285 0.000 -0.000 -0.000 3/30375 480.0 1.937 1.937 0.279 0.000 -0.000 -0.000 3/30375 490.0 1.897 1.897 0.273 0.000 -0.000 -0.000 3/30375 500.0 1.859 1.859 0.268 0.000 -0.000 -0.000 3/30375 510.0 1.822 1.822 0.262 0.000 -0.000 -0.000 3/30375 520.0 1.787 1.787 0.257 0.000 -0.000 -0.000 3/30375 530.0 1.753 1.753 0.252 0.000 -0.000 -0.000 3/30375 540.0 1.720 1.720 0.248 0.000 -0.000 -0.000 3/30375 550.0 1.688 1.688 0.243 0.000 -0.000 -0.000 3/30375 560.0 1.658 1.658 0.239 0.000 -0.000 -0.000 3/30375 570.0 1.629 1.629 0.235 0.000 -0.000 -0.000 3/30375 580.0 1.600 1.600 0.231 0.000 -0.000 -0.000 3/30375 590.0 1.573 1.573 0.227 0.000 -0.000 -0.000 3/30375 600.0 1.547 1.547 0.223 0.000 -0.000 -0.000 3/30375 610.0 1.521 1.521 0.219 0.000 -0.000 -0.000 3/30375 620.0 1.496 1.496 0.216 0.000 -0.000 -0.000 3/30375 630.0 1.473 1.473 0.212 0.000 -0.000 -0.000 3/30375 640.0 1.449 1.449 0.209 0.000 -0.000 -0.000 3/30375 650.0 1.427 1.427 0.206 0.000 -0.000 -0.000 3/30375 660.0 1.405 1.405 0.203 0.000 -0.000 -0.000 3/30375 670.0 1.384 1.384 0.200 0.000 -0.000 -0.000 3/30375 680.0 1.364 1.364 0.197 0.000 -0.000 -0.000 3/30375 690.0 1.344 1.344 0.194 0.000 -0.000 -0.000 3/30375 700.0 1.325 1.325 0.191 0.000 -0.000 -0.000 3/30375 710.0 1.306 1.306 0.188 0.000 -0.000 -0.000 3/30375 720.0 1.288 1.288 0.186 0.000 -0.000 -0.000 3/30375 730.0 1.270 1.270 0.183 0.000 -0.000 -0.000 3/30375 740.0 1.253 1.253 0.181 0.000 -0.000 -0.000 3/30375 750.0 1.236 1.236 0.178 0.000 -0.000 -0.000 3/30375 760.0 1.220 1.220 0.176 0.000 -0.000 -0.000 3/30375 770.0 1.204 1.204 0.174 0.000 -0.000 -0.000 3/30375 780.0 1.188 1.188 0.172 0.000 -0.000 -0.000 3/30375 790.0 1.173 1.173 0.169 0.000 -0.000 -0.000 3/30375 800.0 1.158 1.158 0.167 0.000 -0.000 -0.000 3/30375 810.0 1.144 1.144 0.165 0.000 -0.000 -0.000 3/30375 820.0 1.130 1.130 0.163 0.000 -0.000 -0.000 3/30375 830.0 1.116 1.116 0.161 0.000 -0.000 -0.000 3/30375 840.0 1.103 1.103 0.159 0.000 -0.000 -0.000 3/30375 850.0 1.090 1.090 0.157 0.000 -0.000 -0.000 3/30375 860.0 1.077 1.077 0.156 0.000 -0.000 -0.000 3/30375 870.0 1.065 1.065 0.154 0.000 -0.000 -0.000 3/30375 880.0 1.053 1.053 0.152 0.000 -0.000 -0.000 3/30375 890.0 1.041 1.041 0.150 0.000 -0.000 -0.000 3/30375 900.0 1.029 1.029 0.149 0.000 -0.000 -0.000 3/30375 910.0 1.018 1.018 0.147 0.000 -0.000 -0.000 3/30375 920.0 1.007 1.007 0.145 0.000 -0.000 -0.000 3/30375 930.0 0.996 0.996 0.144 0.000 -0.000 -0.000 3/30375 940.0 0.985 0.985 0.142 0.000 -0.000 -0.000 3/30375 950.0 0.975 0.975 0.141 0.000 -0.000 -0.000 3/30375 960.0 0.965 0.965 0.139 0.000 -0.000 -0.000 3/30375 970.0 0.955 0.955 0.138 0.000 -0.000 -0.000 3/30375 980.0 0.945 0.945 0.137 0.000 -0.000 -0.000 3/30375 990.0 0.936 0.936 0.135 0.000 -0.000 -0.000 3/30375 1000.0 0.926 0.926 0.134 0.000 -0.000 -0.000 3/30375 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:12:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|