----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:14:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.711131770000001 2.711131770000001 5.348996020000000 b 2.711131770000001 -2.711131770000001 5.348996020000000 c 2.711131770000001 2.711131770000001 -5.348996020000000 Atomic positions (fractional): *1 P 0.62266683894258 0.12500000000000 0.99766683894258 30.974 2 P 0.87500000000000 0.87266683894258 0.49766683894258 30.974 3 P 0.37500000000000 0.37733316105742 0.50233316105742 30.974 4 P 0.12733316105742 0.62500000000000 0.00233316105742 30.974 *5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 6 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 *7 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 8 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.422263540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.422263540000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.697992040000001 Atomic positions (fractional): *1 P 0.75000000000000 0.24766683894257 0.37500000000000 30.974 > 1 2 P 0.74766683894258 0.75000000000000 0.12500000000000 30.974 > 2 3 P 0.25233316105742 0.25000000000000 0.12500000000000 30.974 > 3 4 P 0.25000000000000 0.75233316105742 0.37500000000000 30.974 > 4 5 P 0.25000000000000 0.74766683894258 0.87500000000000 30.974 > 1 6 P 0.24766683894257 0.25000000000000 0.62500000000000 30.974 > 2 7 P 0.75233316105742 0.75000000000000 0.62500000000000 30.974 > 3 8 P 0.75000000000000 0.25233316105742 0.87500000000000 30.974 > 4 *9 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 5 10 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 6 11 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 5 12 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 6 *13 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 7 14 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 8 15 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 7 16 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.844527080000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.844527080000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.395984080000002 Atomic positions (fractional): *1 P 0.37500000000000 0.12383341947129 0.18750000000000 30.974 > 1 2 P 0.87500000000000 0.12383341947129 0.18750000000000 30.974 > 1 3 P 0.37500000000000 0.62383341947129 0.18750000000000 30.974 > 1 4 P 0.87500000000000 0.62383341947129 0.18750000000000 30.974 > 1 5 P 0.37500000000000 0.12383341947129 0.68750000000000 30.974 > 1 6 P 0.87500000000000 0.12383341947129 0.68750000000000 30.974 > 1 7 P 0.37500000000000 0.62383341947129 0.68750000000000 30.974 > 1 8 P 0.87500000000000 0.62383341947129 0.68750000000000 30.974 > 1 9 P 0.37383341947129 0.37500000000000 0.06250000000000 30.974 > 2 10 P 0.87383341947129 0.37500000000000 0.06250000000000 30.974 > 2 11 P 0.37383341947129 0.87500000000000 0.06250000000000 30.974 > 2 12 P 0.87383341947129 0.87500000000000 0.06250000000000 30.974 > 2 13 P 0.37383341947129 0.37500000000000 0.56250000000000 30.974 > 2 14 P 0.87383341947129 0.37500000000000 0.56250000000000 30.974 > 2 15 P 0.37383341947129 0.87500000000000 0.56250000000000 30.974 > 2 16 P 0.87383341947129 0.87500000000000 0.56250000000000 30.974 > 2 17 P 0.12616658052871 0.12500000000000 0.06250000000000 30.974 > 3 18 P 0.62616658052871 0.12500000000000 0.06250000000000 30.974 > 3 19 P 0.12616658052871 0.62500000000000 0.06250000000000 30.974 > 3 20 P 0.62616658052871 0.62500000000000 0.06250000000000 30.974 > 3 21 P 0.12616658052871 0.12500000000000 0.56250000000000 30.974 > 3 22 P 0.62616658052871 0.12500000000000 0.56250000000000 30.974 > 3 23 P 0.12616658052871 0.62500000000000 0.56250000000000 30.974 > 3 24 P 0.62616658052871 0.62500000000000 0.56250000000000 30.974 > 3 25 P 0.12500000000000 0.37616658052871 0.18750000000000 30.974 > 4 26 P 0.62500000000000 0.37616658052871 0.18750000000000 30.974 > 4 27 P 0.12500000000000 0.87616658052871 0.18750000000000 30.974 > 4 28 P 0.62500000000000 0.87616658052871 0.18750000000000 30.974 > 4 29 P 0.12500000000000 0.37616658052871 0.68750000000000 30.974 > 4 30 P 0.62500000000000 0.37616658052871 0.68750000000000 30.974 > 4 31 P 0.12500000000000 0.87616658052871 0.68750000000000 30.974 > 4 32 P 0.62500000000000 0.87616658052871 0.68750000000000 30.974 > 4 33 P 0.12500000000000 0.37383341947129 0.43750000000000 30.974 > 1 34 P 0.62500000000000 0.37383341947129 0.43750000000000 30.974 > 1 35 P 0.12500000000000 0.87383341947129 0.43750000000000 30.974 > 1 36 P 0.62500000000000 0.87383341947129 0.43750000000000 30.974 > 1 37 P 0.12500000000000 0.37383341947129 0.93750000000000 30.974 > 1 38 P 0.62500000000000 0.37383341947129 0.93750000000000 30.974 > 1 39 P 0.12500000000000 0.87383341947129 0.93750000000000 30.974 > 1 40 P 0.62500000000000 0.87383341947129 0.93750000000000 30.974 > 1 41 P 0.12383341947129 0.12500000000000 0.31250000000000 30.974 > 2 42 P 0.62383341947129 0.12500000000000 0.31250000000000 30.974 > 2 43 P 0.12383341947129 0.62500000000000 0.31250000000000 30.974 > 2 44 P 0.62383341947129 0.62500000000000 0.31250000000000 30.974 > 2 45 P 0.12383341947129 0.12500000000000 0.81250000000000 30.974 > 2 46 P 0.62383341947129 0.12500000000000 0.81250000000000 30.974 > 2 47 P 0.12383341947129 0.62500000000000 0.81250000000000 30.974 > 2 48 P 0.62383341947129 0.62500000000000 0.81250000000000 30.974 > 2 49 P 0.37616658052871 0.37500000000000 0.31250000000000 30.974 > 3 50 P 0.87616658052871 0.37500000000000 0.31250000000000 30.974 > 3 51 P 0.37616658052871 0.87500000000000 0.31250000000000 30.974 > 3 52 P 0.87616658052871 0.87500000000000 0.31250000000000 30.974 > 3 53 P 0.37616658052871 0.37500000000000 0.81250000000000 30.974 > 3 54 P 0.87616658052871 0.37500000000000 0.81250000000000 30.974 > 3 55 P 0.37616658052871 0.87500000000000 0.81250000000000 30.974 > 3 56 P 0.87616658052871 0.87500000000000 0.81250000000000 30.974 > 3 57 P 0.37500000000000 0.12616658052871 0.43750000000000 30.974 > 4 58 P 0.87500000000000 0.12616658052871 0.43750000000000 30.974 > 4 59 P 0.37500000000000 0.62616658052871 0.43750000000000 30.974 > 4 60 P 0.87500000000000 0.62616658052871 0.43750000000000 30.974 > 4 61 P 0.37500000000000 0.12616658052871 0.93750000000000 30.974 > 4 62 P 0.87500000000000 0.12616658052871 0.93750000000000 30.974 > 4 63 P 0.37500000000000 0.62616658052871 0.93750000000000 30.974 > 4 64 P 0.87500000000000 0.62616658052871 0.93750000000000 30.974 > 4 *65 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 5 66 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 5 67 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 5 68 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 5 69 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 5 70 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 5 71 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 5 72 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 5 73 Zn 0.00000000000000 0.25000000000000 0.12500000000000 65.380 > 6 74 Zn 0.50000000000000 0.25000000000000 0.12500000000000 65.380 > 6 75 Zn 0.00000000000000 0.75000000000000 0.12500000000000 65.380 > 6 76 Zn 0.50000000000000 0.75000000000000 0.12500000000000 65.380 > 6 77 Zn 0.00000000000000 0.25000000000000 0.62500000000000 65.380 > 6 78 Zn 0.50000000000000 0.25000000000000 0.62500000000000 65.380 > 6 79 Zn 0.00000000000000 0.75000000000000 0.62500000000000 65.380 > 6 80 Zn 0.50000000000000 0.75000000000000 0.62500000000000 65.380 > 6 81 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 5 82 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 5 83 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 5 84 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 5 85 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 5 86 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 5 87 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 5 88 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 5 89 Zn 0.25000000000000 0.00000000000000 0.37500000000000 65.380 > 6 90 Zn 0.75000000000000 0.00000000000000 0.37500000000000 65.380 > 6 91 Zn 0.25000000000000 0.50000000000000 0.37500000000000 65.380 > 6 92 Zn 0.75000000000000 0.50000000000000 0.37500000000000 65.380 > 6 93 Zn 0.25000000000000 0.00000000000000 0.87500000000000 65.380 > 6 94 Zn 0.75000000000000 0.00000000000000 0.87500000000000 65.380 > 6 95 Zn 0.25000000000000 0.50000000000000 0.87500000000000 65.380 > 6 96 Zn 0.75000000000000 0.50000000000000 0.87500000000000 65.380 > 6 *97 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 7 98 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 7 99 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 7 100 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 7 101 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 7 102 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 7 103 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 7 104 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 7 105 Ge 0.25000000000000 0.00000000000000 0.12500000000000 72.640 > 8 106 Ge 0.75000000000000 0.00000000000000 0.12500000000000 72.640 > 8 107 Ge 0.25000000000000 0.50000000000000 0.12500000000000 72.640 > 8 108 Ge 0.75000000000000 0.50000000000000 0.12500000000000 72.640 > 8 109 Ge 0.25000000000000 0.00000000000000 0.62500000000000 72.640 > 8 110 Ge 0.75000000000000 0.00000000000000 0.62500000000000 72.640 > 8 111 Ge 0.25000000000000 0.50000000000000 0.62500000000000 72.640 > 8 112 Ge 0.75000000000000 0.50000000000000 0.62500000000000 72.640 > 8 113 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 7 114 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 7 115 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 7 116 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 7 117 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 7 118 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 7 119 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 7 120 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 7 121 Ge 0.00000000000000 0.25000000000000 0.37500000000000 72.640 > 8 122 Ge 0.50000000000000 0.25000000000000 0.37500000000000 72.640 > 8 123 Ge 0.00000000000000 0.75000000000000 0.37500000000000 72.640 > 8 124 Ge 0.50000000000000 0.75000000000000 0.37500000000000 72.640 > 8 125 Ge 0.00000000000000 0.25000000000000 0.87500000000000 72.640 > 8 126 Ge 0.50000000000000 0.25000000000000 0.87500000000000 72.640 > 8 127 Ge 0.00000000000000 0.75000000000000 0.87500000000000 72.640 > 8 128 Ge 0.50000000000000 0.75000000000000 0.87500000000000 72.640 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.8399364 0.0000000 0.0000000 0.0000000 12.8399364 0.0000000 0.0000000 0.0000000 12.5220366 -------------------------- Born effective charges -------------------------- 1 P -1.9665298 0.0000000 -0.1251302 0.0000000 -1.7407064 0.0000000 0.0257974 0.0000000 -1.8280890 2 P -1.7407064 0.0000000 0.0000000 0.0000000 -1.9665298 -0.1251302 0.0000000 0.0257974 -1.8280890 3 P -1.7407064 0.0000000 0.0000000 0.0000000 -1.9665298 0.1251302 0.0000000 -0.0257974 -1.8280890 4 P -1.9665298 0.0000000 0.1251302 0.0000000 -1.7407064 0.0000000 -0.0257974 0.0000000 -1.8280890 5 Zn 1.6187177 0.0681559 0.0000000 -0.0681559 1.6187177 0.0000000 0.0000000 0.0000000 1.4214478 6 Zn 1.6187177 -0.0681559 0.0000000 0.0681559 1.6187177 0.0000000 0.0000000 0.0000000 1.4214478 7 Ge 2.0885185 -0.2367664 0.0000000 0.2367664 2.0885185 0.0000000 0.0000000 0.0000000 2.2347303 8 Ge 2.0885185 0.2367664 0.0000000 -0.2367664 2.0885185 0.0000000 0.0000000 0.0000000 2.2347303 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 630 Number of blocks in projector: 630 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (630, 619), data: False |-- (90, 87), data: True |-- (128, 126), data: True |-- (172, 168), data: True |-- (240, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.620 Solver_block: 160 / 160 - Time: 0.412 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.046 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 630 Number of blocks in projector: 630 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (630, 619), data: False |-- (90, 87), data: True |-- (128, 126), data: True |-- (172, 168), data: True |-- (240, 238), 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 2026-01-07 20:14:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:14:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.711131770000001 2.711131770000001 5.348996020000000 b 2.711131770000001 -2.711131770000001 5.348996020000000 c 2.711131770000001 2.711131770000001 -5.348996020000000 Atomic positions (fractional): 1 P 0.62266683894258 0.12500000000000 0.99766683894258 30.974 2 P 0.87500000000000 0.87266683894258 0.49766683894258 30.974 3 P 0.37500000000000 0.37733316105742 0.50233316105742 30.974 4 P 0.12733316105742 0.62500000000000 0.00233316105742 30.974 5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 6 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 7 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 8 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.844527080000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.844527080000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.395984080000002 Atomic positions (fractional): 1 P 0.37500000000000 0.12383341947129 0.18750000000000 30.974 > 1 2 P 0.87500000000000 0.12383341947129 0.18750000000000 30.974 > 1 3 P 0.37500000000000 0.62383341947129 0.18750000000000 30.974 > 1 4 P 0.87500000000000 0.62383341947129 0.18750000000000 30.974 > 1 5 P 0.37500000000000 0.12383341947129 0.68750000000000 30.974 > 1 6 P 0.87500000000000 0.12383341947129 0.68750000000000 30.974 > 1 7 P 0.37500000000000 0.62383341947129 0.68750000000000 30.974 > 1 8 P 0.87500000000000 0.62383341947129 0.68750000000000 30.974 > 1 9 P 0.37383341947129 0.37500000000000 0.06250000000000 30.974 > 9 10 P 0.87383341947129 0.37500000000000 0.06250000000000 30.974 > 9 11 P 0.37383341947129 0.87500000000000 0.06250000000000 30.974 > 9 12 P 0.87383341947129 0.87500000000000 0.06250000000000 30.974 > 9 13 P 0.37383341947129 0.37500000000000 0.56250000000000 30.974 > 9 14 P 0.87383341947129 0.37500000000000 0.56250000000000 30.974 > 9 15 P 0.37383341947129 0.87500000000000 0.56250000000000 30.974 > 9 16 P 0.87383341947129 0.87500000000000 0.56250000000000 30.974 > 9 17 P 0.12616658052871 0.12500000000000 0.06250000000000 30.974 > 17 18 P 0.62616658052871 0.12500000000000 0.06250000000000 30.974 > 17 19 P 0.12616658052871 0.62500000000000 0.06250000000000 30.974 > 17 20 P 0.62616658052871 0.62500000000000 0.06250000000000 30.974 > 17 21 P 0.12616658052871 0.12500000000000 0.56250000000000 30.974 > 17 22 P 0.62616658052871 0.12500000000000 0.56250000000000 30.974 > 17 23 P 0.12616658052871 0.62500000000000 0.56250000000000 30.974 > 17 24 P 0.62616658052871 0.62500000000000 0.56250000000000 30.974 > 17 25 P 0.12500000000000 0.37616658052871 0.18750000000000 30.974 > 25 26 P 0.62500000000000 0.37616658052871 0.18750000000000 30.974 > 25 27 P 0.12500000000000 0.87616658052871 0.18750000000000 30.974 > 25 28 P 0.62500000000000 0.87616658052871 0.18750000000000 30.974 > 25 29 P 0.12500000000000 0.37616658052871 0.68750000000000 30.974 > 25 30 P 0.62500000000000 0.37616658052871 0.68750000000000 30.974 > 25 31 P 0.12500000000000 0.87616658052871 0.68750000000000 30.974 > 25 32 P 0.62500000000000 0.87616658052871 0.68750000000000 30.974 > 25 33 P 0.12500000000000 0.37383341947129 0.43750000000000 30.974 > 1 34 P 0.62500000000000 0.37383341947129 0.43750000000000 30.974 > 1 35 P 0.12500000000000 0.87383341947129 0.43750000000000 30.974 > 1 36 P 0.62500000000000 0.87383341947129 0.43750000000000 30.974 > 1 37 P 0.12500000000000 0.37383341947129 0.93750000000000 30.974 > 1 38 P 0.62500000000000 0.37383341947129 0.93750000000000 30.974 > 1 39 P 0.12500000000000 0.87383341947129 0.93750000000000 30.974 > 1 40 P 0.62500000000000 0.87383341947129 0.93750000000000 30.974 > 1 41 P 0.12383341947129 0.12500000000000 0.31250000000000 30.974 > 9 42 P 0.62383341947129 0.12500000000000 0.31250000000000 30.974 > 9 43 P 0.12383341947129 0.62500000000000 0.31250000000000 30.974 > 9 44 P 0.62383341947129 0.62500000000000 0.31250000000000 30.974 > 9 45 P 0.12383341947129 0.12500000000000 0.81250000000000 30.974 > 9 46 P 0.62383341947129 0.12500000000000 0.81250000000000 30.974 > 9 47 P 0.12383341947129 0.62500000000000 0.81250000000000 30.974 > 9 48 P 0.62383341947129 0.62500000000000 0.81250000000000 30.974 > 9 49 P 0.37616658052871 0.37500000000000 0.31250000000000 30.974 > 17 50 P 0.87616658052871 0.37500000000000 0.31250000000000 30.974 > 17 51 P 0.37616658052871 0.87500000000000 0.31250000000000 30.974 > 17 52 P 0.87616658052871 0.87500000000000 0.31250000000000 30.974 > 17 53 P 0.37616658052871 0.37500000000000 0.81250000000000 30.974 > 17 54 P 0.87616658052871 0.37500000000000 0.81250000000000 30.974 > 17 55 P 0.37616658052871 0.87500000000000 0.81250000000000 30.974 > 17 56 P 0.87616658052871 0.87500000000000 0.81250000000000 30.974 > 17 57 P 0.37500000000000 0.12616658052871 0.43750000000000 30.974 > 25 58 P 0.87500000000000 0.12616658052871 0.43750000000000 30.974 > 25 59 P 0.37500000000000 0.62616658052871 0.43750000000000 30.974 > 25 60 P 0.87500000000000 0.62616658052871 0.43750000000000 30.974 > 25 61 P 0.37500000000000 0.12616658052871 0.93750000000000 30.974 > 25 62 P 0.87500000000000 0.12616658052871 0.93750000000000 30.974 > 25 63 P 0.37500000000000 0.62616658052871 0.93750000000000 30.974 > 25 64 P 0.87500000000000 0.62616658052871 0.93750000000000 30.974 > 25 65 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 65 66 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 65 67 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 65 68 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 65 69 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 65 70 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 65 71 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 65 72 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 65 73 Zn 0.00000000000000 0.25000000000000 0.12500000000000 65.380 > 73 74 Zn 0.50000000000000 0.25000000000000 0.12500000000000 65.380 > 73 75 Zn 0.00000000000000 0.75000000000000 0.12500000000000 65.380 > 73 76 Zn 0.50000000000000 0.75000000000000 0.12500000000000 65.380 > 73 77 Zn 0.00000000000000 0.25000000000000 0.62500000000000 65.380 > 73 78 Zn 0.50000000000000 0.25000000000000 0.62500000000000 65.380 > 73 79 Zn 0.00000000000000 0.75000000000000 0.62500000000000 65.380 > 73 80 Zn 0.50000000000000 0.75000000000000 0.62500000000000 65.380 > 73 81 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 65 82 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 65 83 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 65 84 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 65 85 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 65 86 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 65 87 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 65 88 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 65 89 Zn 0.25000000000000 0.00000000000000 0.37500000000000 65.380 > 73 90 Zn 0.75000000000000 0.00000000000000 0.37500000000000 65.380 > 73 91 Zn 0.25000000000000 0.50000000000000 0.37500000000000 65.380 > 73 92 Zn 0.75000000000000 0.50000000000000 0.37500000000000 65.380 > 73 93 Zn 0.25000000000000 0.00000000000000 0.87500000000000 65.380 > 73 94 Zn 0.75000000000000 0.00000000000000 0.87500000000000 65.380 > 73 95 Zn 0.25000000000000 0.50000000000000 0.87500000000000 65.380 > 73 96 Zn 0.75000000000000 0.50000000000000 0.87500000000000 65.380 > 73 97 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 97 98 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 97 99 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 97 100 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 97 101 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 97 102 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 97 103 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 97 104 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 97 105 Ge 0.25000000000000 0.00000000000000 0.12500000000000 72.640 > 105 106 Ge 0.75000000000000 0.00000000000000 0.12500000000000 72.640 > 105 107 Ge 0.25000000000000 0.50000000000000 0.12500000000000 72.640 > 105 108 Ge 0.75000000000000 0.50000000000000 0.12500000000000 72.640 > 105 109 Ge 0.25000000000000 0.00000000000000 0.62500000000000 72.640 > 105 110 Ge 0.75000000000000 0.00000000000000 0.62500000000000 72.640 > 105 111 Ge 0.25000000000000 0.50000000000000 0.62500000000000 72.640 > 105 112 Ge 0.75000000000000 0.50000000000000 0.62500000000000 72.640 > 105 113 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 97 114 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 97 115 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 97 116 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 97 117 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 97 118 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 97 119 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 97 120 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 97 121 Ge 0.00000000000000 0.25000000000000 0.37500000000000 72.640 > 105 122 Ge 0.50000000000000 0.25000000000000 0.37500000000000 72.640 > 105 123 Ge 0.00000000000000 0.75000000000000 0.37500000000000 72.640 > 105 124 Ge 0.50000000000000 0.75000000000000 0.37500000000000 72.640 > 105 125 Ge 0.00000000000000 0.25000000000000 0.87500000000000 72.640 > 105 126 Ge 0.50000000000000 0.25000000000000 0.87500000000000 72.640 > 105 127 Ge 0.00000000000000 0.75000000000000 0.87500000000000 72.640 > 105 128 Ge 0.50000000000000 0.75000000000000 0.87500000000000 72.640 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.8399364 0.0000000 0.0000000 0.0000000 12.8399364 0.0000000 0.0000000 0.0000000 12.5220366 -------------------------- Born effective charges -------------------------- 1 P -1.9665298 0.0000000 -0.1251302 0.0000000 -1.7407064 0.0000000 0.0257974 0.0000000 -1.8280890 2 P -1.7407064 0.0000000 0.0000000 0.0000000 -1.9665298 -0.1251302 0.0000000 0.0257974 -1.8280890 3 P -1.7407064 0.0000000 0.0000000 0.0000000 -1.9665298 0.1251302 0.0000000 -0.0257974 -1.8280890 4 P -1.9665298 0.0000000 0.1251302 0.0000000 -1.7407064 0.0000000 -0.0257974 0.0000000 -1.8280890 5 Zn 1.6187177 0.0681559 0.0000000 -0.0681559 1.6187177 0.0000000 0.0000000 0.0000000 1.4214478 6 Zn 1.6187177 -0.0681559 0.0000000 0.0681559 1.6187177 0.0000000 0.0000000 0.0000000 1.4214478 7 Ge 2.0885185 -0.2367664 0.0000000 0.2367664 2.0885185 0.0000000 0.0000000 0.0000000 2.2347303 8 Ge 2.0885185 0.2367664 0.0000000 -0.2367664 2.0885185 0.0000000 0.0000000 0.0000000 2.2347303 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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: 0.00000003 (xyx) 0.00000003 (xyx) 0.00000003 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (yx) -0.00000002 (yx) 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 2026-01-07 20:15:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:15:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.711131770000001 2.711131770000001 5.348996020000000 b 2.711131770000001 -2.711131770000001 5.348996020000000 c 2.711131770000001 2.711131770000001 -5.348996020000000 Atomic positions (fractional): 1 P 0.62266683894258 0.12500000000000 0.99766683894258 30.974 2 P 0.87500000000000 0.87266683894258 0.49766683894258 30.974 3 P 0.37500000000000 0.37733316105742 0.50233316105742 30.974 4 P 0.12733316105742 0.62500000000000 0.00233316105742 30.974 5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 6 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 7 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 8 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.844527080000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.844527080000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.395984080000002 Atomic positions (fractional): 1 P 0.37500000000000 0.12383341947129 0.18750000000000 30.974 > 1 2 P 0.87500000000000 0.12383341947129 0.18750000000000 30.974 > 1 3 P 0.37500000000000 0.62383341947129 0.18750000000000 30.974 > 1 4 P 0.87500000000000 0.62383341947129 0.18750000000000 30.974 > 1 5 P 0.37500000000000 0.12383341947129 0.68750000000000 30.974 > 1 6 P 0.87500000000000 0.12383341947129 0.68750000000000 30.974 > 1 7 P 0.37500000000000 0.62383341947129 0.68750000000000 30.974 > 1 8 P 0.87500000000000 0.62383341947129 0.68750000000000 30.974 > 1 9 P 0.37383341947129 0.37500000000000 0.06250000000000 30.974 > 9 10 P 0.87383341947129 0.37500000000000 0.06250000000000 30.974 > 9 11 P 0.37383341947129 0.87500000000000 0.06250000000000 30.974 > 9 12 P 0.87383341947129 0.87500000000000 0.06250000000000 30.974 > 9 13 P 0.37383341947129 0.37500000000000 0.56250000000000 30.974 > 9 14 P 0.87383341947129 0.37500000000000 0.56250000000000 30.974 > 9 15 P 0.37383341947129 0.87500000000000 0.56250000000000 30.974 > 9 16 P 0.87383341947129 0.87500000000000 0.56250000000000 30.974 > 9 17 P 0.12616658052871 0.12500000000000 0.06250000000000 30.974 > 17 18 P 0.62616658052871 0.12500000000000 0.06250000000000 30.974 > 17 19 P 0.12616658052871 0.62500000000000 0.06250000000000 30.974 > 17 20 P 0.62616658052871 0.62500000000000 0.06250000000000 30.974 > 17 21 P 0.12616658052871 0.12500000000000 0.56250000000000 30.974 > 17 22 P 0.62616658052871 0.12500000000000 0.56250000000000 30.974 > 17 23 P 0.12616658052871 0.62500000000000 0.56250000000000 30.974 > 17 24 P 0.62616658052871 0.62500000000000 0.56250000000000 30.974 > 17 25 P 0.12500000000000 0.37616658052871 0.18750000000000 30.974 > 25 26 P 0.62500000000000 0.37616658052871 0.18750000000000 30.974 > 25 27 P 0.12500000000000 0.87616658052871 0.18750000000000 30.974 > 25 28 P 0.62500000000000 0.87616658052871 0.18750000000000 30.974 > 25 29 P 0.12500000000000 0.37616658052871 0.68750000000000 30.974 > 25 30 P 0.62500000000000 0.37616658052871 0.68750000000000 30.974 > 25 31 P 0.12500000000000 0.87616658052871 0.68750000000000 30.974 > 25 32 P 0.62500000000000 0.87616658052871 0.68750000000000 30.974 > 25 33 P 0.12500000000000 0.37383341947129 0.43750000000000 30.974 > 1 34 P 0.62500000000000 0.37383341947129 0.43750000000000 30.974 > 1 35 P 0.12500000000000 0.87383341947129 0.43750000000000 30.974 > 1 36 P 0.62500000000000 0.87383341947129 0.43750000000000 30.974 > 1 37 P 0.12500000000000 0.37383341947129 0.93750000000000 30.974 > 1 38 P 0.62500000000000 0.37383341947129 0.93750000000000 30.974 > 1 39 P 0.12500000000000 0.87383341947129 0.93750000000000 30.974 > 1 40 P 0.62500000000000 0.87383341947129 0.93750000000000 30.974 > 1 41 P 0.12383341947129 0.12500000000000 0.31250000000000 30.974 > 9 42 P 0.62383341947129 0.12500000000000 0.31250000000000 30.974 > 9 43 P 0.12383341947129 0.62500000000000 0.31250000000000 30.974 > 9 44 P 0.62383341947129 0.62500000000000 0.31250000000000 30.974 > 9 45 P 0.12383341947129 0.12500000000000 0.81250000000000 30.974 > 9 46 P 0.62383341947129 0.12500000000000 0.81250000000000 30.974 > 9 47 P 0.12383341947129 0.62500000000000 0.81250000000000 30.974 > 9 48 P 0.62383341947129 0.62500000000000 0.81250000000000 30.974 > 9 49 P 0.37616658052871 0.37500000000000 0.31250000000000 30.974 > 17 50 P 0.87616658052871 0.37500000000000 0.31250000000000 30.974 > 17 51 P 0.37616658052871 0.87500000000000 0.31250000000000 30.974 > 17 52 P 0.87616658052871 0.87500000000000 0.31250000000000 30.974 > 17 53 P 0.37616658052871 0.37500000000000 0.81250000000000 30.974 > 17 54 P 0.87616658052871 0.37500000000000 0.81250000000000 30.974 > 17 55 P 0.37616658052871 0.87500000000000 0.81250000000000 30.974 > 17 56 P 0.87616658052871 0.87500000000000 0.81250000000000 30.974 > 17 57 P 0.37500000000000 0.12616658052871 0.43750000000000 30.974 > 25 58 P 0.87500000000000 0.12616658052871 0.43750000000000 30.974 > 25 59 P 0.37500000000000 0.62616658052871 0.43750000000000 30.974 > 25 60 P 0.87500000000000 0.62616658052871 0.43750000000000 30.974 > 25 61 P 0.37500000000000 0.12616658052871 0.93750000000000 30.974 > 25 62 P 0.87500000000000 0.12616658052871 0.93750000000000 30.974 > 25 63 P 0.37500000000000 0.62616658052871 0.93750000000000 30.974 > 25 64 P 0.87500000000000 0.62616658052871 0.93750000000000 30.974 > 25 65 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 65 66 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 65 67 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 65 68 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 65 69 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 65 70 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 65 71 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 65 72 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 65 73 Zn 0.00000000000000 0.25000000000000 0.12500000000000 65.380 > 73 74 Zn 0.50000000000000 0.25000000000000 0.12500000000000 65.380 > 73 75 Zn 0.00000000000000 0.75000000000000 0.12500000000000 65.380 > 73 76 Zn 0.50000000000000 0.75000000000000 0.12500000000000 65.380 > 73 77 Zn 0.00000000000000 0.25000000000000 0.62500000000000 65.380 > 73 78 Zn 0.50000000000000 0.25000000000000 0.62500000000000 65.380 > 73 79 Zn 0.00000000000000 0.75000000000000 0.62500000000000 65.380 > 73 80 Zn 0.50000000000000 0.75000000000000 0.62500000000000 65.380 > 73 81 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 65 82 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 65 83 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 65 84 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 65 85 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 65 86 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 65 87 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 65 88 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 65 89 Zn 0.25000000000000 0.00000000000000 0.37500000000000 65.380 > 73 90 Zn 0.75000000000000 0.00000000000000 0.37500000000000 65.380 > 73 91 Zn 0.25000000000000 0.50000000000000 0.37500000000000 65.380 > 73 92 Zn 0.75000000000000 0.50000000000000 0.37500000000000 65.380 > 73 93 Zn 0.25000000000000 0.00000000000000 0.87500000000000 65.380 > 73 94 Zn 0.75000000000000 0.00000000000000 0.87500000000000 65.380 > 73 95 Zn 0.25000000000000 0.50000000000000 0.87500000000000 65.380 > 73 96 Zn 0.75000000000000 0.50000000000000 0.87500000000000 65.380 > 73 97 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 97 98 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 97 99 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 97 100 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 97 101 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 97 102 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 97 103 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 97 104 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 97 105 Ge 0.25000000000000 0.00000000000000 0.12500000000000 72.640 > 105 106 Ge 0.75000000000000 0.00000000000000 0.12500000000000 72.640 > 105 107 Ge 0.25000000000000 0.50000000000000 0.12500000000000 72.640 > 105 108 Ge 0.75000000000000 0.50000000000000 0.12500000000000 72.640 > 105 109 Ge 0.25000000000000 0.00000000000000 0.62500000000000 72.640 > 105 110 Ge 0.75000000000000 0.00000000000000 0.62500000000000 72.640 > 105 111 Ge 0.25000000000000 0.50000000000000 0.62500000000000 72.640 > 105 112 Ge 0.75000000000000 0.50000000000000 0.62500000000000 72.640 > 105 113 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 97 114 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 97 115 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 97 116 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 97 117 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 97 118 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 97 119 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 97 120 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 97 121 Ge 0.00000000000000 0.25000000000000 0.37500000000000 72.640 > 105 122 Ge 0.50000000000000 0.25000000000000 0.37500000000000 72.640 > 105 123 Ge 0.00000000000000 0.75000000000000 0.37500000000000 72.640 > 105 124 Ge 0.50000000000000 0.75000000000000 0.37500000000000 72.640 > 105 125 Ge 0.00000000000000 0.25000000000000 0.87500000000000 72.640 > 105 126 Ge 0.50000000000000 0.25000000000000 0.87500000000000 72.640 > 105 127 Ge 0.00000000000000 0.75000000000000 0.87500000000000 72.640 > 105 128 Ge 0.50000000000000 0.75000000000000 0.87500000000000 72.640 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.8399364 0.0000000 0.0000000 0.0000000 12.8399364 0.0000000 0.0000000 0.0000000 12.5220366 -------------------------- Born effective charges -------------------------- 1 P -1.9665298 0.0000000 -0.1251302 0.0000000 -1.7407064 0.0000000 0.0257974 0.0000000 -1.8280890 2 P -1.7407064 0.0000000 0.0000000 0.0000000 -1.9665298 -0.1251302 0.0000000 0.0257974 -1.8280890 3 P -1.7407064 0.0000000 0.0000000 0.0000000 -1.9665298 0.1251302 0.0000000 -0.0257974 -1.8280890 4 P -1.9665298 0.0000000 0.1251302 0.0000000 -1.7407064 0.0000000 -0.0257974 0.0000000 -1.8280890 5 Zn 1.6187177 0.0681559 0.0000000 -0.0681559 1.6187177 0.0000000 0.0000000 0.0000000 1.4214478 6 Zn 1.6187177 -0.0681559 0.0000000 0.0681559 1.6187177 0.0000000 0.0000000 0.0000000 1.4214478 7 Ge 2.0885185 -0.2367664 0.0000000 0.2367664 2.0885185 0.0000000 0.0000000 0.0000000 2.2347303 8 Ge 2.0885185 0.2367664 0.0000000 -0.2367664 2.0885185 0.0000000 0.0000000 0.0000000 2.2347303 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xyx) 0.00000003 (xyx) 0.00000003 (xxy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.77, Number of G-points: 297, Lambda: 0.29 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.775 ( -0.000 0.000 0.000) 0.000 2.775 ( -0.000 0.000 0.000) 0.000 3.524 ( -0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 4.111 ( 0.000 0.000 0.000) 0.000 4.111 ( -0.000 -0.000 0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 6.085 ( -0.000 0.000 0.000) 0.000 7.223 ( 0.000 0.000 0.000) 0.000 9.545 ( 0.000 0.000 0.000) 0.000 9.640 ( 0.000 0.000 0.000) 0.000 9.923 ( 0.000 0.000 0.000) 0.000 9.923 ( 0.000 0.000 0.000) 0.000 10.208 ( 0.000 0.000 0.000) 0.000 10.657 ( 0.000 0.000 0.000) 0.000 10.798 ( 0.000 -0.000 0.000) 0.000 10.798 ( 0.000 0.000 0.000) 0.000 11.119 ( 0.000 0.000 0.000) 0.000 11.119 ( 0.000 0.000 0.000) 0.000 11.368 ( 0.000 -0.000 0.000) 0.000 11.605 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 19.437 19.437 0.000) 27.488 1.040 ( 25.197 25.197 0.000) 35.633 1.679 ( 39.076 39.076 0.000) 55.262 2.786 ( 0.330 0.330 -0.000) 0.466 2.996 ( 6.316 6.316 0.000) 8.932 3.405 ( -5.519 -5.519 0.000) 7.805 3.552 ( 0.077 0.077 0.000) 0.110 4.061 ( -3.058 -3.058 0.000) 4.324 4.077 ( -2.185 -2.185 0.000) 3.091 6.044 ( -1.489 -1.489 0.000) 2.105 6.080 ( -0.456 -0.456 0.000) 0.644 7.063 ( -7.234 -7.234 0.000) 10.230 9.509 ( -1.943 -1.943 0.000) 2.748 9.655 ( 0.430 0.430 0.000) 0.609 9.938 ( 1.141 1.141 0.000) 1.614 9.965 ( -0.602 -0.602 0.000) 0.851 10.229 ( 0.596 0.596 0.000) 0.842 10.388 ( -7.057 -7.057 0.000) 9.979 10.899 ( -0.016 -0.016 0.000) 0.023 10.977 ( 2.924 2.924 0.000) 4.135 11.218 ( 4.720 4.720 0.000) 6.675 11.386 ( 0.574 0.574 0.000) 0.812 11.428 ( -3.721 -3.721 0.000) 5.262 11.715 ( 1.896 1.896 0.000) 2.682 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 15.100 15.100 0.000) 21.354 2.026 ( 22.292 22.292 0.000) 31.525 2.754 ( -1.831 -1.831 0.000) 2.589 2.922 ( -7.746 -7.746 -0.000) 10.954 3.078 ( 4.405 4.405 -0.000) 6.230 3.206 ( 20.373 20.373 0.000) 28.812 3.639 ( -5.313 -5.313 0.000) 7.513 3.793 ( -10.611 -10.611 -0.000) 15.006 3.996 ( 2.816 2.816 0.000) 3.983 6.025 ( 0.922 0.922 0.000) 1.304 6.128 ( 3.426 3.426 -0.000) 4.845 6.720 ( -8.018 -8.018 0.000) 11.339 9.400 ( -2.640 -2.640 -0.000) 3.734 9.668 ( 0.590 0.590 0.000) 0.835 10.002 ( 1.956 1.956 -0.000) 2.766 10.019 ( 1.841 1.841 0.000) 2.604 10.208 ( -0.456 -0.456 0.000) 0.645 10.247 ( 0.655 0.655 0.000) 0.926 10.892 ( -0.320 -0.320 0.000) 0.452 11.034 ( 0.355 0.355 -0.000) 0.502 11.305 ( -1.996 -1.996 0.000) 2.823 11.355 ( -0.751 -0.751 0.000) 1.062 11.437 ( 3.353 3.353 0.000) 4.742 11.720 ( -1.911 -1.911 0.000) 2.703 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 9.935 9.935 0.000) 14.050 2.550 ( -6.535 -6.535 0.000) 9.243 2.567 ( -8.293 -8.293 0.000) 11.728 2.681 ( 0.114 0.114 0.000) 0.161 2.975 ( 6.164 6.164 0.000) 8.717 3.085 ( -17.316 -17.316 0.000) 24.489 3.260 ( -11.136 -11.136 -0.000) 15.749 4.099 ( -1.068 -1.068 -0.000) 1.510 4.338 ( 24.538 24.538 0.000) 34.702 6.033 ( -2.596 -2.596 0.000) 3.671 6.345 ( 6.275 6.275 -0.000) 8.874 6.534 ( -0.183 -0.183 0.000) 0.259 9.362 ( 1.374 1.374 0.000) 1.943 9.728 ( 2.030 2.030 0.000) 2.870 10.018 ( -1.742 -1.742 0.000) 2.464 10.033 ( -0.252 -0.252 0.000) 0.356 10.355 ( 4.940 4.940 0.000) 6.987 10.384 ( 7.482 7.482 -0.000) 10.581 10.885 ( 0.198 0.198 -0.000) 0.281 11.015 ( -1.298 -1.298 -0.000) 1.835 11.240 ( -4.370 -4.370 0.000) 6.180 11.279 ( 0.644 0.644 -0.000) 0.911 11.532 ( 0.764 0.764 0.000) 1.081 11.553 ( -5.980 -5.980 0.000) 8.457 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( -4.210 -4.210 0.000) 5.954 2.285 ( -6.414 -6.414 0.000) 9.071 2.320 ( -2.323 -2.323 0.000) 3.286 2.361 ( -5.972 -5.972 0.000) 8.446 2.600 ( 0.168 0.168 0.000) 0.237 2.801 ( -6.541 -6.541 0.000) 9.251 3.544 ( 11.177 11.177 0.000) 15.807 3.916 ( -7.065 -7.065 0.000) 9.991 5.193 ( 17.296 17.296 0.000) 24.460 5.760 ( -10.381 -10.381 0.000) 14.680 6.560 ( 3.412 3.412 0.000) 4.825 6.598 ( 1.315 1.315 -0.000) 1.859 9.511 ( 5.298 5.298 0.000) 7.493 9.723 ( -3.705 -3.705 0.000) 5.239 9.967 ( 0.711 0.711 -0.000) 1.006 10.014 ( -0.865 -0.865 0.000) 1.224 10.603 ( 6.540 6.540 0.000) 9.249 10.716 ( 6.266 6.266 0.000) 8.862 10.919 ( 1.381 1.381 0.000) 1.953 10.929 ( -1.885 -1.885 0.000) 2.665 11.053 ( -3.330 -3.330 0.000) 4.710 11.201 ( -7.668 -7.668 0.000) 10.845 11.399 ( 1.886 1.886 0.000) 2.667 11.501 ( -2.071 -2.071 0.000) 2.929 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 0.000 29.714 1.177) 29.737 1.598 ( 0.000 26.598 18.532) 32.417 2.522 ( 0.000 44.058 24.763) 50.541 2.913 ( -0.000 -0.593 -2.324) 2.398 3.023 ( 0.000 8.525 -0.197) 8.527 3.296 ( -0.000 -4.558 -2.108) 5.021 3.518 ( 0.000 4.561 -4.314) 6.277 3.933 ( -0.000 -2.096 -8.900) 9.144 4.095 ( 0.000 1.351 -1.230) 1.827 5.967 ( -0.000 -10.049 1.805) 10.210 6.111 ( 0.000 -3.897 7.805) 8.724 6.799 ( -0.000 -13.633 -11.060) 17.555 9.449 ( -0.000 -6.532 1.024) 6.612 9.688 ( 0.000 0.059 1.593) 1.594 9.935 ( 0.000 2.623 -0.248) 2.635 10.017 ( 0.000 0.069 1.323) 1.325 10.207 ( -0.000 -4.750 5.038) 6.924 10.317 ( -0.000 -6.222 3.266) 7.027 10.906 ( 0.000 0.629 0.088) 0.635 10.981 ( 0.000 -0.951 1.953) 2.172 11.275 ( 0.000 6.901 -1.427) 7.047 11.404 ( 0.000 1.945 -0.047) 1.946 11.509 ( 0.000 3.326 -5.379) 6.324 11.656 ( -0.000 -0.451 -0.539) 0.703 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 3.278 21.851 1.264) 22.132 2.096 ( 3.541 25.114 4.414) 25.744 2.792 ( -4.290 -3.425 0.642) 5.527 2.931 ( -8.250 -6.758 0.370) 10.671 3.202 ( -8.445 5.357 -2.340) 10.271 3.565 ( 5.452 13.696 5.444) 15.714 3.702 ( 6.329 18.926 5.598) 20.727 3.900 ( -5.499 0.142 2.808) 6.176 4.037 ( -1.612 1.314 -0.021) 2.080 5.810 ( 7.477 -10.110 -5.323) 13.655 6.047 ( 3.833 -3.990 4.562) 7.171 6.487 ( -0.760 -13.143 -8.208) 15.514 9.322 ( 1.168 -5.603 0.968) 5.805 9.679 ( -0.480 0.498 -0.907) 1.140 9.943 ( 0.664 -4.529 -1.133) 4.715 10.042 ( 1.551 3.941 0.617) 4.280 10.200 ( 1.766 0.386 4.023) 4.411 10.271 ( 2.583 0.561 3.377) 4.289 10.905 ( -0.473 -0.250 0.912) 1.058 10.974 ( 2.027 -1.573 0.792) 2.685 11.373 ( -2.282 1.462 -2.169) 3.471 11.426 ( -2.600 2.811 -0.643) 3.882 11.495 ( -2.018 2.503 0.312) 3.231 11.673 ( -0.272 -1.379 -2.240) 2.645 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -1.193 11.917 1.092) 12.026 2.528 ( -3.314 -2.020 1.456) 4.145 2.583 ( -5.985 -1.706 -0.832) 6.279 2.819 ( 1.559 13.359 0.938) 13.483 3.036 ( -12.601 -6.102 -3.068) 14.333 3.206 ( -14.088 -3.209 -0.873) 14.475 3.456 ( -18.941 -7.836 9.973) 22.795 4.050 ( -2.545 -3.491 -4.137) 5.982 4.670 ( 14.426 28.384 12.606) 34.244 5.862 ( 10.999 -6.479 -7.987) 15.058 6.112 ( 7.692 -3.644 -2.410) 8.846 6.327 ( 6.033 -6.621 -2.948) 9.430 9.317 ( 4.726 -0.156 1.421) 4.938 9.717 ( 1.659 1.809 -1.915) 3.113 9.885 ( 1.056 -3.797 -3.571) 5.318 10.078 ( -2.052 -0.042 2.287) 3.073 10.313 ( 6.556 3.288 0.716) 7.369 10.442 ( 6.293 5.229 3.319) 8.830 10.897 ( 0.050 0.555 1.369) 1.478 10.990 ( 1.737 -0.873 -0.184) 1.953 11.280 ( -5.882 -0.822 -0.394) 5.952 11.394 ( -4.258 1.939 -0.200) 4.683 11.520 ( -0.649 -0.430 -0.372) 0.863 11.555 ( -4.705 -3.734 -0.821) 6.063 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( -1.777 -5.614 -0.524) 5.912 2.348 ( -9.602 -7.115 -0.507) 11.962 2.441 ( -6.709 -0.670 7.061) 9.763 2.750 ( -2.319 10.192 -3.503) 11.024 2.824 ( -13.033 4.034 14.213) 19.702 3.009 ( -14.750 2.520 0.674) 14.979 3.422 ( 8.525 11.480 -5.142) 15.196 3.802 ( -7.479 -8.750 -6.228) 13.087 5.397 ( 10.065 17.930 9.027) 22.456 5.812 ( -5.417 -6.252 2.563) 8.660 6.174 ( 12.481 -9.971 -11.869) 19.902 6.397 ( 9.095 -5.470 -1.821) 10.769 9.493 ( 7.398 4.005 0.973) 8.469 9.717 ( -2.310 -5.541 -0.053) 6.004 9.838 ( 0.836 0.222 -5.262) 5.332 10.039 ( -1.441 0.428 1.627) 2.215 10.527 ( 7.428 1.215 -0.268) 7.532 10.652 ( 5.782 0.091 2.160) 6.173 10.958 ( 1.406 4.066 0.744) 4.366 11.008 ( 0.749 0.457 -1.103) 1.409 11.134 ( -6.642 1.643 0.935) 6.906 11.269 ( -9.189 -3.419 -0.702) 9.830 11.416 ( 0.203 0.874 1.306) 1.585 11.490 ( -1.426 -1.662 0.013) 2.190 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -18.880 18.880 7.957) 27.861 1.084 ( -13.937 13.937 22.029) 29.559 2.091 ( -33.097 33.097 33.243) 57.410 2.775 ( -0.105 0.105 -1.165) 1.174 2.987 ( -5.611 5.611 -1.085) 8.010 3.355 ( 5.516 -5.516 -5.015) 9.274 3.501 ( -0.835 0.835 -5.120) 5.255 4.003 ( 0.860 -0.860 -6.269) 6.386 4.020 ( 0.004 -0.004 -6.241) 6.241 6.108 ( 2.770 -2.770 6.632) 7.703 6.137 ( 1.720 -1.720 6.082) 6.551 6.951 ( 7.016 -7.016 -11.737) 15.369 9.529 ( 2.692 -2.692 2.068) 4.332 9.676 ( 0.296 -0.296 2.109) 2.150 9.943 ( -1.325 1.325 0.543) 1.951 9.967 ( -0.963 0.963 0.276) 1.390 10.303 ( 3.313 -3.313 6.152) 7.732 10.421 ( 6.600 -6.600 3.366) 9.922 10.906 ( -0.285 0.285 0.701) 0.809 10.983 ( -2.694 2.694 0.626) 3.861 11.206 ( -4.146 4.146 -1.308) 6.007 11.372 ( -0.850 0.850 -4.497) 4.655 11.382 ( -1.057 1.057 -0.419) 1.553 11.700 ( 0.265 -0.265 -1.563) 1.607 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 0.000 19.336 0.876) 19.356 2.721 ( 0.000 -2.207 7.426) 7.747 2.784 ( 0.000 1.401 9.545) 9.648 3.035 ( 0.000 3.917 7.656) 8.600 3.247 ( -0.000 -2.625 -11.312) 11.612 3.499 ( -0.000 -1.239 -7.033) 7.141 3.994 ( 0.000 4.593 -3.124) 5.555 4.050 ( -0.000 -2.643 1.706) 3.146 4.489 ( 0.000 32.733 11.052) 34.548 5.240 ( -0.000 -22.766 -8.052) 24.148 6.001 ( -0.000 -5.219 5.274) 7.420 6.113 ( -0.000 -4.668 -6.788) 8.238 9.234 ( -0.000 -2.505 1.008) 2.700 9.635 ( -0.000 -1.067 -1.824) 2.113 9.867 ( -0.000 -2.264 1.067) 2.503 10.126 ( 0.000 4.484 0.715) 4.541 10.209 ( -0.000 -2.725 0.519) 2.774 10.335 ( 0.000 1.798 2.739) 3.277 10.918 ( 0.000 0.094 0.241) 0.259 10.939 ( -0.000 -1.312 0.722) 1.498 11.396 ( 0.000 1.103 -1.223) 1.647 11.454 ( -0.000 0.326 -1.263) 1.304 11.572 ( 0.000 1.530 1.244) 1.972 11.627 ( -0.000 -0.549 -1.990) 2.064 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( -3.087 -16.175 -0.913) 16.492 2.618 ( -6.068 9.854 1.838) 11.718 2.911 ( -7.539 -3.662 -0.399) 8.390 2.956 ( -9.006 -8.064 -1.692) 12.207 3.142 ( -0.204 6.712 1.833) 6.961 3.350 ( -6.556 -2.682 -0.761) 7.124 3.837 ( -7.226 -3.749 8.862) 12.033 4.003 ( -4.390 -1.701 -0.741) 4.765 4.950 ( 16.365 -20.219 -17.597) 31.405 5.220 ( 7.254 26.390 4.599) 27.752 5.992 ( 5.245 -1.132 6.287) 8.266 6.125 ( 1.143 2.063 -1.648) 2.877 9.266 ( 3.240 2.325 0.787) 4.065 9.645 ( 1.043 0.463 -1.740) 2.081 9.857 ( -1.281 2.269 0.036) 2.606 10.135 ( -1.072 -2.428 0.831) 2.781 10.255 ( 3.714 3.651 -2.005) 5.581 10.425 ( 4.197 1.866 -1.470) 4.822 10.926 ( 1.000 0.001 0.475) 1.106 10.952 ( 0.861 1.490 0.330) 1.752 11.350 ( -3.229 -1.768 -0.033) 3.681 11.434 ( -0.959 -1.447 -0.201) 1.748 11.560 ( -2.282 -1.616 0.698) 2.882 11.570 ( -2.336 -0.731 0.601) 2.520 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 1.791 -9.650 -3.984) 10.593 2.297 ( -9.296 -12.820 -6.449) 17.098 2.670 ( -6.007 -2.434 1.586) 6.673 2.779 ( -2.116 4.426 -2.090) 5.332 2.976 ( -7.628 -4.995 -5.256) 10.524 3.498 ( 1.845 10.601 6.034) 12.336 3.720 ( -5.114 3.026 11.607) 13.040 3.832 ( -6.370 -2.162 3.687) 7.671 4.960 ( 22.761 -20.920 -23.222) 38.665 5.796 ( 3.825 17.425 3.168) 18.119 6.067 ( -2.500 0.601 3.327) 4.205 6.137 ( 1.360 -2.321 5.175) 5.833 9.417 ( 3.706 3.286 -1.941) 5.320 9.643 ( -1.155 -1.084 -0.303) 1.612 9.884 ( -2.252 3.273 0.185) 3.977 10.088 ( -0.408 -0.458 0.541) 0.818 10.391 ( 3.865 0.607 -3.393) 5.179 10.538 ( 4.069 -0.431 -3.493) 5.380 10.965 ( 1.299 1.026 -1.490) 2.227 11.013 ( 0.645 1.730 0.124) 1.850 11.250 ( -1.748 -0.584 1.154) 2.174 11.336 ( -3.846 -2.914 0.649) 4.869 11.467 ( -1.406 -1.056 1.157) 2.104 11.532 ( -1.579 0.330 2.579) 3.042 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( -21.026 3.720 0.565) 21.360 2.305 ( -20.938 -8.795 14.491) 26.940 2.819 ( -0.863 -6.029 1.481) 6.267 2.909 ( 3.257 -9.913 -1.956) 10.616 3.145 ( -5.014 -7.463 -3.405) 9.614 3.531 ( 5.606 2.441 -5.287) 8.083 3.862 ( -8.427 3.863 -1.098) 9.335 4.009 ( -5.363 -0.207 -0.410) 5.383 4.068 ( -21.084 13.176 18.361) 30.907 5.739 ( 17.147 5.181 -1.694) 17.992 6.125 ( 5.403 -1.196 3.412) 6.502 6.283 ( 7.999 0.767 -12.467) 14.832 9.342 ( 5.284 1.419 0.985) 5.559 9.662 ( 1.128 -0.702 -0.554) 1.440 9.930 ( 4.217 -1.636 -0.148) 4.526 10.063 ( -3.134 1.902 1.427) 3.934 10.267 ( 2.041 1.404 3.277) 4.108 10.362 ( -0.152 3.599 5.641) 6.693 10.924 ( 0.344 0.363 0.891) 1.021 10.990 ( 1.890 1.189 0.749) 2.355 11.327 ( -2.641 -1.858 -2.445) 4.050 11.407 ( -2.223 -2.249 -1.195) 3.381 11.501 ( -3.039 -1.251 0.274) 3.298 11.620 ( 0.356 -0.794 -3.212) 3.328 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -13.291 13.291 1.097) 18.828 1.885 ( -8.411 8.411 13.002) 17.622 2.674 ( 2.253 -2.253 -1.734) 3.628 2.838 ( 5.425 -5.425 -1.510) 7.820 3.000 ( 4.052 -4.052 -4.569) 7.329 3.680 ( -1.893 1.893 -0.761) 2.783 3.797 ( -0.907 0.907 3.321) 3.560 3.946 ( -1.996 1.996 -5.897) 6.538 3.998 ( -21.832 21.832 23.232) 38.639 6.047 ( 4.456 -4.456 2.557) 6.801 6.109 ( 3.116 -3.116 0.735) 4.467 6.383 ( 4.655 -4.655 -15.698) 17.022 9.432 ( 2.332 -2.332 1.817) 3.765 9.652 ( 0.851 -0.851 -0.489) 1.300 9.951 ( 1.710 -1.710 -0.897) 2.579 10.062 ( -1.076 1.076 1.998) 2.511 10.318 ( -0.490 0.490 3.469) 3.538 10.412 ( -1.271 1.271 6.862) 7.093 10.939 ( 0.042 -0.042 2.123) 2.124 11.029 ( 0.009 -0.009 -0.070) 0.071 11.275 ( -1.150 1.150 -3.039) 3.447 11.324 ( 1.141 -1.141 0.029) 1.615 11.453 ( -1.613 1.613 -0.062) 2.282 11.616 ( 1.060 -1.060 -4.272) 4.527 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( -0.000 -23.499 -2.987) 23.688 2.427 ( -0.000 -18.509 -19.304) 26.743 2.882 ( -0.000 -0.951 -2.772) 2.931 3.055 ( 0.000 5.555 -0.004) 5.555 3.221 ( -0.000 -4.763 6.149) 7.778 3.486 ( 0.000 -2.603 8.451) 8.843 3.751 ( -0.000 -25.431 -10.281) 27.430 3.880 ( -0.000 -16.539 -3.218) 16.849 4.086 ( 0.000 -0.978 2.058) 2.279 5.684 ( 0.000 20.286 -0.709) 20.298 6.140 ( 0.000 7.578 -6.201) 9.791 6.274 ( 0.000 10.310 13.951) 17.347 9.326 ( 0.000 6.219 -0.705) 6.259 9.671 ( 0.000 2.314 0.429) 2.353 9.955 ( 0.000 5.629 -0.849) 5.693 10.032 ( -0.000 -4.457 -1.745) 4.786 10.260 ( 0.000 1.878 -2.746) 3.327 10.318 ( -0.000 1.045 -5.787) 5.881 10.919 ( -0.000 0.040 -0.250) 0.253 10.977 ( 0.000 2.157 -1.237) 2.487 11.344 ( -0.000 -3.929 2.291) 4.548 11.433 ( -0.000 -1.549 1.853) 2.415 11.519 ( -0.000 -3.543 0.202) 3.549 11.624 ( 0.000 -0.576 2.677) 2.738 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 7.747 -15.508 -11.145) 20.609 1.875 ( -6.960 -20.318 -19.764) 29.187 2.769 ( -6.447 -3.130 1.824) 7.395 2.951 ( -4.772 1.054 3.531) 6.029 3.097 ( -3.694 -1.518 3.108) 5.060 3.420 ( 21.161 -25.001 -26.294) 42.002 3.532 ( 9.855 -7.671 3.872) 13.075 3.815 ( 5.933 -0.610 8.038) 10.009 3.980 ( -2.966 -4.928 6.368) 8.581 6.060 ( 0.311 13.712 -5.744) 14.869 6.224 ( -5.001 4.005 -7.253) 9.677 6.470 ( -3.352 9.509 18.778) 21.313 9.465 ( -0.857 6.293 -1.500) 6.526 9.689 ( -2.439 1.398 -0.849) 2.937 9.971 ( 0.522 -0.378 -1.042) 1.225 10.035 ( 0.569 -0.607 -1.823) 2.004 10.313 ( 0.138 3.253 -4.306) 5.398 10.399 ( 0.086 3.838 -6.183) 7.278 10.929 ( 1.000 0.059 -1.270) 1.618 11.020 ( 0.455 0.594 -0.854) 1.135 11.250 ( 1.096 -4.557 3.127) 5.634 11.363 ( -2.092 -2.219 1.700) 3.492 11.431 ( 0.478 -3.566 0.112) 3.600 11.627 ( -0.011 0.686 3.900) 3.960 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 16.345 -1.698 -0.083) 16.433 2.630 ( -3.949 -6.333 -2.918) 8.013 2.750 ( 8.216 -4.387 -7.001) 11.652 2.967 ( 6.817 -5.937 -5.235) 10.447 3.183 ( -5.290 -6.113 5.540) 9.800 3.406 ( -3.635 -8.315 4.581) 10.165 3.918 ( -2.960 -8.986 -2.705) 9.841 4.007 ( 0.702 -2.652 3.492) 4.440 4.639 ( 28.425 13.432 -14.522) 34.631 5.368 ( -18.934 11.511 10.545) 24.540 6.031 ( -3.146 2.515 -2.402) 4.690 6.155 ( -4.371 3.894 5.007) 7.704 9.264 ( -2.019 2.878 -1.082) 3.678 9.646 ( -0.444 1.026 1.748) 2.075 9.856 ( -2.154 -0.899 -0.141) 2.338 10.138 ( 3.199 -0.314 -0.628) 3.275 10.223 ( -1.614 3.135 -1.221) 3.732 10.386 ( 1.807 4.435 -2.618) 5.458 10.921 ( 0.219 0.278 -0.874) 0.943 10.954 ( -1.383 1.322 -0.153) 1.919 11.361 ( 0.685 -3.310 1.084) 3.549 11.441 ( 0.804 -1.243 0.915) 1.740 11.550 ( 1.602 -1.993 -0.901) 2.711 11.603 ( -1.336 -2.312 1.887) 3.269 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( -11.424 -2.564 -1.127) 11.762 2.510 ( 1.381 -5.331 1.452) 5.695 2.707 ( -10.195 -7.419 3.868) 13.189 2.775 ( -2.382 -9.209 -6.951) 11.781 3.053 ( 1.387 -9.206 5.340) 10.733 3.230 ( 12.632 -4.516 0.685) 13.433 3.637 ( 3.018 -11.654 -12.993) 17.713 3.863 ( -1.752 -9.065 4.649) 10.337 5.304 ( -4.847 15.792 8.685) 18.663 5.454 ( 7.956 15.525 -0.756) 17.461 6.066 ( -0.562 0.638 -1.824) 2.012 6.200 ( -3.148 6.389 -0.955) 7.186 9.361 ( 1.853 5.910 -0.116) 6.195 9.672 ( -1.288 1.437 1.770) 2.619 9.827 ( 1.624 -1.491 -0.037) 2.205 10.102 ( -0.633 -2.278 -0.677) 2.459 10.367 ( 1.505 7.005 1.040) 7.240 10.535 ( 0.919 6.236 0.966) 6.377 10.951 ( 0.662 1.248 -0.182) 1.424 10.972 ( 1.293 0.906 0.060) 1.579 11.264 ( -0.694 -4.939 -0.275) 4.995 11.390 ( -1.595 -4.123 0.388) 4.438 11.490 ( -1.395 -3.285 -1.119) 3.741 11.525 ( 0.301 -2.266 -0.577) 2.358 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( -7.180 7.180 -4.582) 11.140 2.230 ( -2.576 2.576 1.243) 3.850 2.583 ( 1.826 -1.826 -5.004) 5.631 2.784 ( 2.343 -2.343 9.520) 10.080 2.821 ( 3.800 -3.800 5.143) 7.439 3.418 ( 10.034 -10.034 -8.350) 16.465 3.586 ( 7.170 -7.170 5.372) 11.475 3.680 ( 6.937 -6.937 -8.061) 12.698 5.382 ( -17.592 17.592 19.952) 31.891 5.871 ( 2.324 -2.324 -7.251) 7.961 5.947 ( 0.245 -0.245 -5.933) 5.943 6.245 ( -5.466 5.466 -0.666) 7.759 9.490 ( -2.736 2.736 3.827) 5.442 9.633 ( -0.882 0.882 -1.672) 2.086 9.842 ( 1.984 -1.984 -1.046) 2.994 10.068 ( 1.450 -1.450 0.488) 2.107 10.474 ( -3.821 3.821 1.973) 5.752 10.620 ( -3.703 3.703 1.810) 5.541 10.976 ( 0.147 -0.147 2.246) 2.255 11.013 ( 0.721 -0.721 0.259) 1.052 11.231 ( 2.094 -2.094 -0.051) 2.962 11.244 ( 2.635 -2.635 -2.038) 4.247 11.451 ( 0.174 -0.174 -2.044) 2.059 11.499 ( 1.393 -1.393 -1.138) 2.276 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -0.000 -19.182 -19.190) 27.133 1.052 ( -0.000 -25.104 -26.840) 36.751 1.639 ( -0.000 -40.725 -38.853) 56.286 2.840 ( -0.000 -5.806 0.908) 5.877 2.846 ( -0.000 -6.989 0.519) 7.008 3.414 ( 0.000 6.150 5.166) 8.032 3.515 ( 0.000 2.336 5.032) 5.548 3.979 ( 0.000 1.844 10.635) 10.793 4.043 ( 0.000 -3.233 7.148) 7.845 6.126 ( 0.000 5.171 -6.971) 8.679 6.164 ( -0.000 1.405 -8.427) 8.543 7.025 ( 0.000 7.884 11.971) 14.334 9.555 ( 0.000 3.454 -2.961) 4.549 9.682 ( -0.000 -0.306 -3.394) 3.408 9.909 ( 0.000 -0.101 0.804) 0.810 9.973 ( -0.000 -3.590 0.637) 3.646 10.353 ( 0.000 10.937 -9.587) 14.544 10.503 ( 0.000 10.865 -2.904) 11.246 10.884 ( -0.000 -1.767 0.551) 1.851 10.955 ( -0.000 -4.601 -2.148) 5.078 11.149 ( -0.000 -3.869 0.733) 3.938 11.364 ( -0.000 -5.617 4.808) 7.394 11.377 ( -0.000 -6.821 5.682) 8.878 11.703 ( 0.000 4.157 -0.994) 4.274 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 25.389 11.606 -1.343) 27.948 1.551 ( 26.552 2.359 -9.620) 28.340 2.776 ( 17.837 6.212 -8.805) 20.839 2.866 ( 20.039 11.445 -13.139) 26.555 3.013 ( -0.617 -2.768 2.216) 3.599 3.237 ( -4.702 -4.812 1.935) 7.001 3.593 ( 6.734 6.166 2.579) 9.487 3.929 ( -3.870 -1.096 4.130) 5.765 4.040 ( 0.092 -4.744 0.301) 4.754 5.994 ( -7.618 2.288 -1.259) 8.053 6.107 ( -1.926 -0.304 -4.986) 5.353 6.752 ( -11.976 -4.489 10.748) 16.706 9.442 ( -5.534 -0.841 -0.864) 5.664 9.674 ( 0.054 -1.001 -0.672) 1.207 9.963 ( 1.832 2.025 0.036) 2.731 10.003 ( 0.798 -0.565 -1.333) 1.653 10.232 ( -3.662 1.880 -4.037) 5.765 10.302 ( -3.610 -1.308 -3.732) 5.354 10.908 ( 0.023 0.029 -0.854) 0.854 11.003 ( -0.781 1.901 -0.828) 2.216 11.303 ( 4.957 2.111 2.245) 5.837 11.386 ( 0.927 -3.015 0.585) 3.209 11.434 ( 3.200 -2.822 0.325) 4.279 11.692 ( -0.589 1.398 2.879) 3.254 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 18.017 2.562 -5.854) 19.117 2.319 ( 20.011 14.803 11.019) 27.221 2.674 ( -1.885 -6.679 1.173) 7.038 2.737 ( -6.979 -9.524 1.243) 11.872 3.019 ( 0.985 -8.369 1.310) 8.528 3.456 ( -14.481 -10.675 -2.799) 18.207 3.634 ( -8.248 -16.549 -6.581) 19.626 4.054 ( 9.284 8.140 -4.141) 13.023 4.084 ( 22.050 15.729 -13.424) 30.229 5.971 ( -4.147 6.240 4.132) 8.556 6.147 ( 0.410 5.944 2.528) 6.472 6.471 ( -7.544 -0.630 7.207) 10.453 9.350 ( -2.674 1.399 -1.201) 3.248 9.680 ( 1.496 0.784 1.293) 2.127 9.959 ( -2.800 0.965 3.676) 4.721 10.058 ( 1.799 -0.482 -1.051) 2.139 10.271 ( 0.863 5.038 -3.063) 5.959 10.341 ( 4.216 4.215 -5.255) 7.947 10.898 ( -0.386 -0.176 -1.353) 1.418 11.014 ( -1.355 1.326 -0.012) 1.896 11.297 ( -0.798 -3.695 0.733) 3.851 11.347 ( 2.100 -4.427 0.107) 4.901 11.499 ( 2.079 1.323 0.333) 2.487 11.634 ( -3.498 -3.419 2.173) 5.352 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( 5.799 1.010 -2.893) 6.559 2.412 ( -3.555 -5.892 -0.723) 6.919 2.446 ( -1.425 -6.448 -2.718) 7.141 2.697 ( -3.967 -11.232 -5.858) 13.274 2.855 ( -8.996 -12.352 -5.372) 16.197 3.001 ( -1.172 -11.178 0.364) 11.246 3.184 ( 8.669 3.275 6.426) 11.277 3.965 ( -6.693 -5.642 6.988) 11.201 4.996 ( 20.973 16.682 -15.122) 30.771 5.938 ( -5.529 -2.557 -1.096) 6.189 6.311 ( -2.751 10.510 9.547) 14.463 6.455 ( -0.810 5.221 5.454) 7.593 9.423 ( 2.783 5.427 -1.925) 6.395 9.751 ( 1.450 1.204 1.022) 2.144 9.901 ( -5.378 0.886 4.430) 7.024 10.023 ( 1.027 -3.356 0.512) 3.547 10.474 ( 3.715 8.636 -2.261) 9.670 10.590 ( 5.919 8.094 -3.686) 10.683 10.904 ( 0.886 0.641 -1.277) 1.682 10.998 ( 0.087 -1.448 0.141) 1.458 11.154 ( -3.137 -6.169 -0.167) 6.923 11.306 ( 0.696 -4.724 1.632) 5.046 11.439 ( -3.909 -4.136 -1.252) 5.827 11.520 ( -0.926 -0.714 0.970) 1.519 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( -3.023 3.023 -6.598) 7.862 2.256 ( -0.561 0.561 -3.124) 3.223 2.361 ( 0.459 -0.459 -6.526) 6.558 2.586 ( 8.646 -8.646 -17.492) 21.342 2.707 ( 5.461 -5.461 3.495) 8.477 2.732 ( 7.010 -7.010 0.717) 9.940 3.621 ( -0.292 0.292 11.010) 11.017 3.627 ( -0.070 0.070 11.207) 11.207 5.611 ( 0.377 -0.377 -8.743) 8.759 5.624 ( 1.075 -1.075 -9.563) 9.683 6.400 ( -8.136 8.136 11.801) 16.481 6.519 ( -2.474 2.474 5.799) 6.773 9.638 ( -0.759 0.759 -2.038) 2.304 9.643 ( -1.035 1.035 -2.177) 2.623 9.874 ( -2.448 2.448 6.681) 7.525 9.998 ( 2.481 -2.481 1.921) 4.000 10.674 ( -5.269 5.269 -1.334) 7.570 10.750 ( -3.250 3.250 -4.157) 6.197 10.967 ( 2.355 -2.355 0.570) 3.379 11.000 ( 1.338 -1.338 -0.509) 1.959 11.051 ( 3.183 -3.183 0.419) 4.521 11.080 ( 3.299 -3.299 -0.031) 4.665 11.442 ( -0.582 0.582 -0.088) 0.828 11.460 ( 0.295 -0.295 -0.470) 0.628 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 34.330 -0.000) 34.330 0.769 ( 0.000 33.921 -0.000) 33.921 1.143 ( 0.000 55.240 -0.000) 55.240 2.847 ( 0.000 6.106 -0.000) 6.106 2.851 ( 0.000 7.003 -0.000) 7.003 3.464 ( -0.000 -5.729 0.000) 5.729 3.563 ( -0.000 -2.887 0.000) 2.887 4.093 ( -0.000 -1.653 0.000) 1.653 4.101 ( -0.000 -1.024 0.000) 1.024 6.060 ( -0.000 -2.536 0.000) 2.536 6.081 ( -0.000 -1.979 0.000) 1.979 7.139 ( -0.000 -8.083 0.000) 8.083 9.525 ( -0.000 -2.250 0.000) 2.250 9.650 ( 0.000 0.880 -0.000) 0.880 9.918 ( 0.000 0.013 -0.000) 0.013 9.995 ( -0.000 -0.151 0.000) 0.151 10.201 ( -0.000 -0.869 0.000) 0.869 10.475 ( -0.000 -11.148 0.000) 11.148 10.902 ( 0.000 0.257 -0.000) 0.257 10.923 ( 0.000 5.066 -0.000) 5.066 11.155 ( 0.000 4.300 -0.000) 4.300 11.379 ( 0.000 0.976 -0.000) 0.976 11.575 ( 0.000 0.079 -0.000) 0.079 11.620 ( 0.000 1.339 -0.000) 1.339 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 3.221 27.988 -0.000) 28.172 1.591 ( 17.947 26.924 -0.000) 32.357 2.544 ( 24.427 43.367 -0.000) 49.773 2.841 ( -5.238 3.152 -0.000) 6.114 3.036 ( -2.082 -1.807 -0.000) 2.757 3.260 ( -5.120 -7.425 0.000) 9.019 3.620 ( 4.745 6.130 0.000) 7.752 3.976 ( -6.739 -5.013 -0.000) 8.399 4.025 ( -3.860 -2.216 -0.000) 4.451 5.993 ( 1.600 -3.634 0.000) 3.971 6.052 ( 3.396 -2.378 0.000) 4.146 6.855 ( -4.765 -12.682 0.000) 13.548 9.434 ( -0.708 -5.310 0.000) 5.357 9.667 ( -0.328 0.774 -0.000) 0.841 9.963 ( 1.856 1.894 0.000) 2.652 9.992 ( -0.010 2.331 -0.000) 2.331 10.187 ( 2.232 -5.123 0.000) 5.588 10.267 ( -1.615 -2.796 0.000) 3.229 10.899 ( -0.424 -0.054 -0.000) 0.427 10.994 ( 2.721 -0.906 0.000) 2.868 11.325 ( 2.964 5.558 -0.000) 6.298 11.390 ( -2.234 0.334 -0.000) 2.258 11.439 ( -6.314 2.649 -0.000) 6.847 11.722 ( 2.029 -0.689 0.000) 2.143 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 3.439 19.949 -0.000) 20.243 2.447 ( 17.123 17.250 0.000) 24.305 2.693 ( -5.639 -5.391 -0.000) 7.801 2.749 ( -8.984 -7.634 -0.000) 11.789 3.029 ( -8.900 1.151 -0.000) 8.974 3.436 ( -15.461 -12.183 -0.000) 19.684 3.561 ( -15.801 -11.548 -0.000) 19.571 3.860 ( 20.947 33.426 -0.000) 39.447 4.081 ( 2.471 3.523 -0.000) 4.303 6.012 ( 4.434 -2.376 0.000) 5.031 6.174 ( 9.806 0.682 0.000) 9.830 6.542 ( -0.939 -9.039 0.000) 9.088 9.338 ( 1.213 -2.902 0.000) 3.145 9.693 ( 1.065 1.790 -0.000) 2.083 10.015 ( 2.001 -2.347 0.000) 3.084 10.038 ( -0.299 0.821 -0.000) 0.874 10.231 ( 5.588 3.213 0.000) 6.446 10.288 ( 3.020 3.687 0.000) 4.766 10.885 ( -0.253 -0.370 0.000) 0.448 11.014 ( 1.691 -1.465 0.000) 2.237 11.303 ( -4.389 -0.204 -0.000) 4.393 11.349 ( -4.786 1.373 -0.000) 4.979 11.502 ( 1.895 2.370 0.000) 3.034 11.656 ( -3.702 -4.065 -0.000) 5.498 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( -0.018 7.461 -0.000) 7.461 2.386 ( -5.733 -8.050 -0.000) 9.883 2.468 ( -8.005 1.139 -0.000) 8.086 2.610 ( -16.086 -6.154 -0.000) 17.223 2.774 ( -15.410 -10.380 -0.000) 18.580 3.007 ( -12.536 -1.799 -0.000) 12.665 3.287 ( 12.515 9.958 0.000) 15.993 4.029 ( -4.068 -5.854 0.000) 7.129 4.841 ( 16.415 24.072 -0.000) 29.136 5.926 ( -5.162 -6.960 -0.000) 8.665 6.412 ( 10.672 -0.051 0.000) 10.672 6.505 ( 7.173 -3.403 0.000) 7.940 9.404 ( 5.116 2.871 0.000) 5.867 9.758 ( 0.273 0.314 0.000) 0.416 9.966 ( -0.573 -2.837 0.000) 2.895 10.016 ( 0.391 -1.278 0.000) 1.337 10.453 ( 7.575 4.770 0.000) 8.952 10.545 ( 8.184 6.929 0.000) 10.723 10.892 ( 0.832 0.856 0.000) 1.193 10.999 ( -1.862 0.349 -0.000) 1.895 11.153 ( -6.161 -3.403 -0.000) 7.038 11.322 ( -3.157 2.116 -0.000) 3.801 11.426 ( -5.670 -5.679 -0.000) 8.025 11.528 ( -0.675 -1.154 0.000) 1.337 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( -3.342 -0.529 -0.000) 3.383 2.219 ( 0.529 3.342 -0.000) 3.383 2.330 ( -3.682 2.107 0.000) 4.242 2.330 ( -2.107 3.682 0.000) 4.242 2.748 ( -12.056 0.932 -0.000) 12.092 2.748 ( -0.932 12.056 -0.000) 12.092 3.733 ( -7.444 -10.897 0.000) 13.197 3.733 ( 10.897 7.444 0.000) 13.197 5.527 ( -14.846 -11.714 -0.000) 18.911 5.527 ( 11.714 14.846 0.000) 18.911 6.546 ( 5.376 -5.849 0.000) 7.944 6.546 ( 5.849 -5.376 0.000) 7.944 9.620 ( -5.225 -6.085 -0.000) 8.021 9.620 ( 6.085 5.225 0.000) 8.021 9.981 ( 0.441 -1.297 0.000) 1.370 9.981 ( 1.297 -0.441 0.000) 1.370 10.681 ( 0.591 -5.972 0.000) 6.001 10.681 ( 5.972 -0.591 0.000) 6.001 10.982 ( -5.252 -0.128 -0.000) 5.253 10.982 ( 0.128 5.252 -0.000) 5.253 11.069 ( -8.536 -4.151 -0.000) 9.492 11.069 ( 4.152 8.536 -0.000) 9.492 11.448 ( -2.341 -2.713 -0.000) 3.583 11.448 ( 2.713 2.341 0.000) 3.583 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 0.000 25.720 -0.715) 25.730 2.103 ( 0.000 22.065 13.662) 25.952 2.836 ( -0.000 -4.385 1.742) 4.718 3.025 ( -0.000 -8.603 2.748) 9.031 3.301 ( 0.000 10.791 -2.446) 11.065 3.439 ( 0.000 35.911 11.253) 37.633 3.672 ( 0.000 8.775 -5.719) 10.474 3.932 ( 0.000 3.311 -3.790) 5.032 4.090 ( -0.000 -1.834 1.805) 2.573 5.725 ( -0.000 -13.319 -4.775) 14.149 6.004 ( -0.000 -6.399 7.638) 9.965 6.495 ( -0.000 -15.122 -8.683) 17.437 9.309 ( -0.000 -6.563 0.975) 6.635 9.687 ( -0.000 0.016 -0.924) 0.924 9.934 ( -0.000 -5.720 1.212) 5.847 10.022 ( 0.000 4.317 -0.752) 4.382 10.185 ( 0.000 2.342 5.050) 5.566 10.242 ( -0.000 -1.878 2.048) 2.779 10.913 ( 0.000 0.073 0.301) 0.309 10.950 ( -0.000 -1.735 1.435) 2.251 11.388 ( 0.000 3.540 -2.269) 4.205 11.449 ( 0.000 2.414 0.429) 2.452 11.543 ( -0.000 0.659 -2.070) 2.173 11.663 ( -0.000 0.468 -1.437) 1.511 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( -0.347 14.573 -0.467) 14.584 2.515 ( 2.472 13.468 5.934) 14.924 2.675 ( -2.958 -8.491 2.774) 9.410 2.844 ( -3.027 3.135 6.538) 7.857 3.303 ( -10.885 0.638 -6.073) 12.480 3.492 ( -12.553 -5.164 -4.790) 14.394 3.807 ( -13.930 -6.972 7.689) 17.372 4.068 ( 0.783 0.541 -2.163) 2.363 4.435 ( 7.879 36.358 6.984) 37.852 5.583 ( 13.111 -12.191 -11.475) 21.265 5.955 ( 7.453 -4.628 5.384) 10.294 6.246 ( 1.993 -9.338 -3.944) 10.331 9.237 ( 2.881 -2.191 1.404) 3.882 9.694 ( 0.539 0.766 -2.694) 2.852 9.855 ( 1.626 -2.917 -0.132) 3.342 10.111 ( -1.116 1.740 1.980) 2.862 10.219 ( 2.538 2.170 -0.724) 3.417 10.333 ( 4.262 4.808 2.885) 7.043 10.901 ( -0.384 -0.020 1.031) 1.100 10.948 ( 1.989 -0.859 0.360) 2.196 11.383 ( -3.750 -0.286 -1.031) 3.900 11.464 ( -2.122 0.561 -1.368) 2.586 11.532 ( -1.087 0.935 0.968) 1.730 11.634 ( -2.508 -2.402 -1.267) 3.696 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( -4.170 -7.398 -3.043) 9.021 2.567 ( -7.380 0.750 0.849) 7.467 2.620 ( -8.742 -0.456 1.689) 8.916 2.817 ( -8.815 -3.342 -6.005) 11.177 3.062 ( -5.542 5.367 6.711) 10.226 3.250 ( -6.782 2.481 -2.523) 7.650 3.380 ( -9.558 1.736 11.813) 15.295 3.932 ( -5.098 -7.487 -2.115) 9.301 5.227 ( 6.210 25.226 5.166) 26.487 5.691 ( 16.909 -10.384 -13.474) 23.985 6.033 ( 3.303 -3.215 1.138) 4.748 6.189 ( 8.136 -6.738 1.117) 10.622 9.350 ( 6.332 3.354 0.775) 7.207 9.723 ( 1.133 -1.965 -2.675) 3.507 9.845 ( -0.936 0.932 -2.337) 2.684 10.064 ( -1.451 -0.939 3.351) 3.770 10.391 ( 5.631 3.900 -1.648) 7.045 10.535 ( 5.414 3.402 0.814) 6.445 10.928 ( 1.305 2.466 1.336) 3.094 10.983 ( 1.759 0.342 -0.575) 1.882 11.262 ( -5.621 -1.045 -0.001) 5.717 11.402 ( -3.296 -2.137 -0.742) 3.998 11.471 ( -5.390 -1.905 0.811) 5.774 11.515 ( -1.183 -1.382 0.458) 1.876 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( -1.415 1.415 -10.285) 10.478 2.256 ( -0.405 0.405 -1.900) 1.984 2.458 ( -2.933 2.933 6.305) 7.546 2.901 ( -4.812 4.812 4.054) 7.922 2.963 ( -4.102 4.102 -8.016) 9.895 3.108 ( -9.077 9.077 13.314) 18.495 3.625 ( -0.168 0.168 1.644) 1.662 3.626 ( 0.228 -0.228 0.554) 0.641 5.635 ( 4.189 -4.189 -5.853) 8.328 5.751 ( -5.751 5.751 4.946) 9.519 5.957 ( 6.950 -6.950 -7.834) 12.569 6.230 ( 10.274 -10.274 2.229) 14.700 9.555 ( 2.115 -2.115 -2.757) 4.068 9.609 ( 0.371 -0.371 1.022) 1.149 9.861 ( -1.529 1.529 -3.225) 3.883 10.043 ( -0.092 0.092 3.410) 3.412 10.518 ( 1.998 -1.998 -2.946) 4.082 10.624 ( 2.160 -2.160 1.310) 3.324 11.011 ( -0.158 0.158 -1.347) 1.366 11.020 ( -0.583 0.583 -0.399) 0.917 11.211 ( -2.936 2.936 1.171) 4.315 11.222 ( -1.798 1.798 0.886) 2.692 11.429 ( -0.238 0.238 0.143) 0.366 11.474 ( -0.376 0.376 1.581) 1.668 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( -0.000 -17.902 -1.572) 17.971 2.710 ( 0.000 12.092 4.139) 12.780 2.968 ( 0.000 6.318 11.737) 13.329 3.038 ( -0.000 -6.278 -7.005) 9.407 3.170 ( -0.000 -3.108 -3.520) 4.696 3.429 ( -0.000 -4.953 -1.894) 5.303 3.914 ( -0.000 -8.117 5.306) 9.698 4.044 ( -0.000 -1.881 1.989) 2.737 4.757 ( -0.000 -24.048 -16.742) 29.302 5.147 ( 0.000 30.829 1.912) 30.888 5.929 ( 0.000 -1.535 9.721) 9.842 6.116 ( 0.000 4.841 -3.993) 6.275 9.233 ( 0.000 2.474 1.079) 2.699 9.634 ( 0.000 1.059 -1.699) 2.002 9.872 ( 0.000 2.625 0.591) 2.691 10.145 ( -0.000 -3.022 -1.308) 3.292 10.219 ( 0.000 4.207 -0.565) 4.245 10.378 ( 0.000 2.282 -1.819) 2.919 10.915 ( 0.000 -0.270 0.611) 0.668 10.942 ( 0.000 1.554 0.411) 1.608 11.386 ( -0.000 -2.132 -0.238) 2.145 11.443 ( -0.000 -1.317 -0.157) 1.327 11.580 ( -0.000 -0.926 1.759) 1.988 11.600 ( -0.000 -1.906 -0.481) 1.966 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 0.325 -13.456 -8.107) 15.713 2.573 ( -15.165 -15.667 -12.900) 25.335 2.803 ( -6.975 1.915 1.735) 7.439 2.892 ( -7.381 -3.163 2.024) 8.281 3.114 ( -5.022 -6.760 -1.936) 8.641 3.390 ( 6.922 4.399 9.554) 12.591 3.746 ( 2.266 -6.145 10.060) 12.004 3.931 ( -3.033 -5.365 6.142) 8.701 4.499 ( 20.189 -23.170 -24.100) 39.054 5.747 ( 1.124 23.953 -1.723) 24.041 5.996 ( 3.732 2.068 14.149) 14.779 6.224 ( -4.342 6.748 -3.762) 8.863 9.354 ( 2.246 5.951 -0.291) 6.368 9.666 ( -0.929 1.494 -1.009) 2.028 9.933 ( -2.314 4.430 -0.286) 5.006 10.086 ( 0.401 -1.921 -0.878) 2.150 10.327 ( 2.181 3.159 -3.176) 4.982 10.462 ( 3.116 1.855 -4.716) 5.949 10.932 ( 1.479 0.658 0.079) 1.621 10.996 ( 0.757 2.405 0.171) 2.527 11.292 ( -1.893 -3.818 1.032) 4.385 11.389 ( -1.526 -2.650 0.522) 3.102 11.502 ( -1.622 -3.472 0.255) 3.841 11.558 ( -0.923 -0.844 3.220) 3.454 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 2.287 -2.287 -16.394) 16.710 2.109 ( 3.385 -3.385 -10.421) 11.468 2.642 ( -1.205 1.205 2.551) 3.068 2.851 ( -1.441 1.441 -3.124) 3.730 2.937 ( -2.224 2.224 0.844) 3.256 3.604 ( 3.084 -3.084 8.216) 9.302 3.725 ( 1.341 -1.341 8.258) 8.473 3.768 ( 2.851 -2.851 12.590) 13.220 4.491 ( 24.212 -24.212 -26.526) 43.313 6.051 ( -1.296 1.296 15.019) 15.130 6.133 ( -6.691 6.691 -2.011) 9.674 6.149 ( -8.365 8.365 -3.335) 12.291 9.477 ( -2.053 2.053 -3.017) 4.187 9.644 ( -1.574 1.574 0.411) 2.264 9.948 ( -2.860 2.860 -0.449) 4.069 10.084 ( 0.192 -0.192 -0.129) 0.301 10.392 ( 0.309 -0.309 -4.429) 4.451 10.525 ( 0.681 -0.681 -4.885) 4.979 10.980 ( 0.149 -0.149 -2.088) 2.098 11.029 ( -0.041 0.041 0.016) 0.060 11.225 ( 1.858 -1.858 2.014) 3.310 11.311 ( -0.697 0.697 1.348) 1.670 11.445 ( 1.025 -1.025 0.690) 1.606 11.538 ( -0.344 0.344 3.993) 4.023 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -13.777 6.966 -2.609) 15.657 2.189 ( -20.659 -0.535 2.670) 20.838 2.664 ( 1.166 -6.997 0.151) 7.095 2.742 ( 2.379 -6.623 2.306) 7.406 2.971 ( -1.785 -8.442 -3.163) 9.190 3.520 ( 14.544 -3.916 2.531) 15.273 3.752 ( 3.850 -13.129 4.689) 14.463 3.974 ( 0.463 -0.710 -7.622) 7.669 4.506 ( -24.472 23.265 24.639) 41.799 5.877 ( 9.884 7.416 -5.224) 13.415 6.100 ( 0.181 -1.080 -2.022) 2.300 6.300 ( 3.086 0.814 -10.114) 10.605 9.379 ( 2.402 2.122 1.914) 3.733 9.653 ( -0.788 0.073 -1.246) 1.476 9.904 ( 2.982 -0.811 -2.033) 3.699 10.079 ( -1.004 -0.627 1.095) 1.612 10.330 ( -0.551 4.506 3.240) 5.577 10.450 ( -2.345 4.884 5.690) 7.857 10.931 ( 0.548 0.251 1.952) 2.043 11.014 ( 1.275 0.735 -0.018) 1.472 11.276 ( 0.496 -2.461 -1.451) 2.900 11.345 ( -2.424 -3.794 -0.253) 4.509 11.487 ( -1.511 0.001 -0.918) 1.768 11.584 ( 2.052 -2.656 -2.927) 4.453 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -0.000 -17.736 -14.359) 22.820 2.008 ( -0.000 -21.762 -23.149) 31.772 2.867 ( -0.000 -1.054 1.957) 2.223 2.992 ( -0.000 -13.415 -3.468) 13.856 3.049 ( -0.000 -22.706 -18.303) 29.165 3.259 ( -0.000 -3.468 -2.446) 4.244 3.402 ( -0.000 -4.645 7.684) 8.979 3.732 ( 0.000 -2.101 12.133) 12.314 4.011 ( -0.000 -6.209 7.661) 9.861 6.057 ( 0.000 15.613 -7.426) 17.289 6.278 ( 0.000 5.576 -9.576) 11.081 6.506 ( 0.000 11.407 19.778) 22.832 9.472 ( 0.000 7.636 -1.343) 7.754 9.723 ( 0.000 2.518 -1.796) 3.093 9.948 ( -0.000 -3.463 -1.984) 3.991 10.040 ( 0.000 0.648 -0.988) 1.182 10.310 ( 0.000 5.076 -5.331) 7.361 10.400 ( 0.000 6.574 -5.467) 8.550 10.913 ( -0.000 -0.726 -0.599) 0.941 11.017 ( 0.000 1.415 -1.624) 2.154 11.236 ( -0.000 -6.373 2.529) 6.857 11.389 ( -0.000 -3.161 2.582) 4.081 11.428 ( -0.000 -5.319 1.796) 5.614 11.625 ( 0.000 1.265 2.735) 3.014 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 4.316 -4.316 -27.229) 27.905 1.542 ( 7.448 -7.448 -24.811) 26.954 2.707 ( 9.516 -9.516 -13.474) 19.043 2.778 ( 15.299 -15.299 -18.121) 28.222 2.948 ( 3.603 -3.603 3.220) 6.027 3.246 ( -3.349 3.349 4.750) 6.708 3.383 ( 3.998 -3.998 6.941) 8.952 3.829 ( 3.265 -3.265 11.968) 12.828 3.843 ( 3.806 -3.806 12.480) 13.591 6.275 ( -5.228 5.228 -10.662) 12.974 6.294 ( -4.452 4.452 -10.110) 11.911 6.638 ( -6.172 6.172 21.374) 23.088 9.580 ( -4.363 4.363 -3.151) 6.929 9.722 ( -2.151 2.151 -2.372) 3.857 9.961 ( 1.671 -1.671 -1.471) 2.784 9.983 ( 2.738 -2.738 -1.749) 4.248 10.409 ( -5.475 5.475 -4.760) 9.089 10.504 ( -5.577 5.577 -5.179) 9.436 10.926 ( 0.820 -0.820 -1.386) 1.807 10.997 ( 2.206 -2.206 -0.766) 3.213 11.171 ( 2.857 -2.857 2.301) 4.650 11.297 ( 3.839 -3.839 3.343) 6.376 11.371 ( 2.113 -2.113 0.708) 3.071 11.656 ( -1.890 1.890 3.239) 4.200 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( 10.553 -0.156 2.022) 10.746 2.512 ( -5.913 -5.066 1.042) 7.856 2.642 ( 13.919 -4.301 -3.686) 15.028 2.825 ( 9.828 -7.030 -0.943) 12.120 3.009 ( -4.138 -10.158 1.041) 11.017 3.199 ( -11.249 -11.098 -1.343) 15.859 3.653 ( -4.291 -15.818 -9.434) 18.911 3.924 ( -3.696 -5.897 9.033) 11.403 4.977 ( 21.359 18.126 -18.936) 33.813 5.654 ( -12.047 14.865 13.058) 23.165 6.084 ( -1.080 2.447 0.628) 2.748 6.253 ( -2.046 4.909 4.287) 6.831 9.347 ( -0.521 5.159 -1.502) 5.398 9.675 ( 0.955 1.738 1.833) 2.701 9.840 ( -2.640 -0.521 1.345) 3.008 10.101 ( 0.792 -2.937 -0.514) 3.085 10.342 ( 0.811 7.660 -1.780) 7.906 10.500 ( 2.291 6.542 -2.619) 7.410 10.929 ( 0.615 0.417 -1.759) 1.909 10.983 ( -1.513 1.239 0.620) 2.052 11.272 ( -0.067 -5.097 0.467) 5.119 11.389 ( 1.447 -4.254 0.237) 4.500 11.509 ( 0.444 -1.547 0.805) 1.799 11.538 ( -2.154 -3.718 0.863) 4.382 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( -6.716 2.565 -4.494) 8.478 2.398 ( -8.818 -3.495 -4.734) 10.601 2.589 ( -0.840 -7.124 -7.563) 10.424 2.657 ( 1.182 -0.678 4.222) 4.437 2.831 ( 0.263 -11.148 5.624) 12.489 3.140 ( 15.641 -4.765 2.401) 16.526 3.398 ( 9.163 -9.685 -8.050) 15.574 3.642 ( -3.025 -12.249 8.411) 15.163 5.588 ( 4.284 12.320 -4.621) 13.838 5.774 ( -3.694 12.399 4.885) 13.829 6.057 ( -5.995 0.177 -2.919) 6.670 6.324 ( -1.941 4.552 4.431) 6.643 9.504 ( 1.044 7.910 0.462) 7.992 9.696 ( -4.325 0.669 1.098) 4.512 9.800 ( 1.699 -1.129 -0.971) 2.259 10.035 ( 1.577 -4.348 1.390) 4.829 10.532 ( -1.424 8.748 -0.250) 8.866 10.675 ( -1.092 7.232 0.022) 7.314 10.970 ( 0.696 0.423 0.480) 0.945 10.984 ( 1.376 0.344 0.487) 1.500 11.155 ( 2.195 -5.591 -0.979) 6.085 11.256 ( -1.098 -8.349 0.290) 8.426 11.451 ( -0.035 -0.666 -2.235) 2.332 11.485 ( -0.082 -1.546 0.645) 1.677 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -0.000 -0.000 -37.192) 37.192 0.720 ( -0.000 -0.000 -37.192) 37.192 1.036 ( -0.000 -0.000 -54.945) 54.945 2.769 ( 0.000 0.000 0.617) 0.617 2.769 ( 0.000 0.000 0.617) 0.617 3.486 ( 0.000 0.000 4.466) 4.466 3.552 ( 0.000 0.000 5.209) 5.209 3.999 ( 0.000 0.000 11.382) 11.382 3.999 ( 0.000 0.000 11.382) 11.382 6.176 ( -0.000 -0.000 -9.094) 9.094 6.176 ( -0.000 -0.000 -9.094) 9.094 7.108 ( 0.000 0.000 12.180) 12.180 9.589 ( -0.000 -0.000 -4.678) 4.678 9.681 ( -0.000 -0.000 -4.304) 4.304 9.912 ( 0.000 0.000 1.107) 1.107 9.912 ( 0.000 0.000 1.107) 1.107 10.680 ( -0.000 -0.000 -0.445) 0.445 10.683 ( -0.000 -0.000 -2.582) 2.582 10.808 ( -0.000 -0.000 -1.076) 1.076 10.808 ( -0.000 -0.000 -1.076) 1.076 11.120 ( -0.000 -0.000 -0.033) 0.033 11.120 ( -0.000 -0.000 -0.033) 0.033 11.355 ( 0.000 0.000 1.409) 1.409 11.777 ( 0.000 0.000 1.721) 1.721 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 13.014 13.014 -9.983) 20.938 1.878 ( 21.258 21.258 10.917) 31.985 2.719 ( -2.613 -2.613 2.829) 4.653 2.888 ( -7.477 -7.477 3.071) 11.011 3.072 ( -4.508 -4.508 2.447) 6.829 3.447 ( 27.450 27.450 -22.716) 44.979 3.662 ( -2.467 -2.467 -1.867) 3.957 3.829 ( -7.915 -7.915 -3.273) 11.662 3.998 ( 2.208 2.208 0.432) 3.153 6.024 ( -0.582 -0.582 -0.190) 0.845 6.116 ( 1.625 1.625 0.998) 2.506 6.627 ( -7.294 -7.294 9.615) 14.101 9.408 ( -2.536 -2.536 -0.834) 3.683 9.662 ( 0.115 0.115 0.519) 0.544 9.983 ( 0.147 0.147 2.462) 2.471 10.022 ( 1.678 1.678 -1.904) 3.042 10.266 ( 0.622 0.622 -1.966) 2.154 10.283 ( 0.736 0.736 -6.478) 6.561 10.905 ( -0.239 -0.239 -1.327) 1.370 11.032 ( 0.228 0.228 0.195) 0.377 11.314 ( -1.736 -1.736 -0.785) 2.577 11.329 ( 0.138 0.138 2.481) 2.489 11.447 ( 2.499 2.499 -0.652) 3.593 11.688 ( -1.611 -1.611 3.094) 3.842 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 9.258 9.258 -4.159) 13.738 2.505 ( -3.555 -3.555 3.620) 6.195 2.562 ( -7.381 -7.381 -0.535) 10.452 2.647 ( 8.382 8.382 6.752) 13.642 2.914 ( 0.510 0.510 4.016) 4.080 3.183 ( -16.466 -16.466 -9.142) 25.017 3.286 ( -14.313 -14.313 -4.774) 20.797 4.060 ( -2.350 -2.350 4.542) 5.628 4.545 ( 22.887 22.887 -19.274) 37.671 6.017 ( -1.474 -1.474 1.527) 2.584 6.277 ( 5.386 5.386 6.982) 10.333 6.463 ( -0.260 -0.260 7.057) 7.067 9.379 ( 1.607 1.607 -1.727) 2.854 9.711 ( 2.043 2.043 1.731) 3.368 9.976 ( -0.180 -0.180 4.793) 4.799 10.021 ( -2.207 -2.207 -0.543) 3.168 10.382 ( 5.180 5.180 -2.579) 7.766 10.451 ( 6.598 6.598 -5.756) 10.963 10.898 ( 0.114 0.114 -1.359) 1.368 11.013 ( -1.140 -1.140 0.163) 1.620 11.236 ( -4.074 -4.074 0.316) 5.770 11.282 ( 0.054 0.054 -0.163) 0.180 11.522 ( 0.624 0.624 1.052) 1.373 11.542 ( -5.229 -5.229 1.092) 7.475 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( -3.371 -3.371 -4.578) 6.609 2.313 ( -3.684 -3.684 -3.907) 6.512 2.415 ( 2.457 2.457 -7.411) 8.185 2.499 ( -6.424 -6.424 -11.727) 14.835 2.627 ( -5.161 -5.161 -5.019) 8.858 2.777 ( -7.050 -7.050 1.717) 10.116 3.396 ( 12.037 12.037 14.308) 22.237 3.820 ( -8.488 -8.488 10.184) 15.742 5.330 ( 15.495 15.495 -13.502) 25.738 5.819 ( -8.346 -8.346 -5.997) 13.239 6.471 ( 3.248 3.248 9.125) 10.216 6.513 ( 1.007 1.007 8.626) 8.743 9.535 ( 5.417 5.417 -2.530) 8.068 9.740 ( -2.767 -2.767 -1.573) 4.217 9.923 ( -0.403 -0.403 3.828) 3.870 9.959 ( -0.869 -0.869 5.217) 5.360 10.641 ( 6.763 6.763 -3.323) 10.126 10.758 ( 6.463 6.463 -3.636) 9.836 10.927 ( 1.217 1.217 -0.771) 1.887 10.936 ( -2.175 -2.175 -0.681) 3.150 11.049 ( -3.628 -3.628 0.321) 5.141 11.178 ( -6.960 -6.960 2.191) 10.084 11.415 ( 1.117 1.117 -1.475) 2.162 11.494 ( -1.764 -1.764 0.675) 2.585 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 0.000 30.684 -0.000) 30.684 1.427 ( 0.000 29.928 -0.000) 29.928 2.251 ( 0.000 52.462 -0.000) 52.462 2.939 ( 0.000 0.426 -0.000) 0.426 3.022 ( 0.000 7.632 -0.000) 7.632 3.316 ( -0.000 -6.941 0.000) 6.941 3.558 ( 0.000 4.529 -0.000) 4.529 4.049 ( -0.000 -2.517 0.000) 2.517 4.073 ( -0.000 -1.639 0.000) 1.639 5.976 ( -0.000 -5.815 0.000) 5.815 6.012 ( -0.000 -4.816 0.000) 4.816 6.905 ( -0.000 -14.295 0.000) 14.295 9.439 ( -0.000 -6.109 0.000) 6.109 9.672 ( 0.000 1.141 -0.000) 1.141 9.942 ( 0.000 2.069 -0.000) 2.069 10.001 ( 0.000 1.001 -0.000) 1.001 10.153 ( -0.000 -4.382 0.000) 4.382 10.285 ( -0.000 -5.860 0.000) 5.860 10.907 ( 0.000 0.252 -0.000) 0.252 10.959 ( -0.000 -0.527 0.000) 0.527 11.288 ( 0.000 7.374 -0.000) 7.374 11.405 ( 0.000 1.404 -0.000) 1.404 11.575 ( -0.000 -0.103 0.000) 0.103 11.652 ( 0.000 1.627 -0.000) 1.627 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -0.633 24.560 -0.000) 24.569 2.104 ( 13.727 22.369 -0.000) 26.245 2.790 ( -3.209 -7.491 0.000) 8.149 2.917 ( -6.589 -7.187 -0.000) 9.750 3.225 ( -9.041 5.691 -0.000) 10.683 3.455 ( 12.674 38.370 -0.000) 40.409 3.710 ( -5.097 2.869 -0.000) 5.849 3.858 ( -11.510 -6.209 -0.000) 13.078 4.035 ( 0.636 3.760 -0.000) 3.813 5.890 ( 6.038 -6.373 0.000) 8.779 5.978 ( 8.181 -4.793 0.000) 9.481 6.567 ( -1.130 -14.764 0.000) 14.807 9.312 ( 1.172 -5.867 0.000) 5.982 9.688 ( -0.437 1.336 -0.000) 1.406 9.958 ( 3.014 -4.240 0.000) 5.202 10.042 ( -0.127 2.606 -0.000) 2.609 10.148 ( 2.620 3.440 0.000) 4.324 10.241 ( 1.602 -0.162 0.000) 1.610 10.896 ( -0.776 -0.291 -0.000) 0.829 10.966 ( 2.406 -1.407 0.000) 2.788 11.397 ( -3.310 0.287 -0.000) 3.322 11.429 ( -0.923 4.051 -0.000) 4.155 11.492 ( -3.518 2.143 -0.000) 4.119 11.695 ( -0.011 -1.871 0.000) 1.871 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( -1.999 14.422 -0.000) 14.559 2.500 ( -4.404 -6.924 0.000) 8.206 2.623 ( -6.113 -1.288 -0.000) 6.247 2.792 ( 5.117 8.890 -0.000) 10.257 3.109 ( -12.282 2.077 -0.000) 12.457 3.188 ( -17.581 -8.750 -0.000) 19.638 3.351 ( -16.299 -7.402 -0.000) 17.902 4.086 ( -1.516 -3.026 0.000) 3.385 4.546 ( 11.820 32.501 -0.000) 34.583 5.935 ( 5.311 -4.635 0.000) 7.049 6.145 ( 14.499 -3.587 0.000) 14.936 6.354 ( 5.942 -9.446 0.000) 11.159 9.303 ( 4.638 -0.118 0.000) 4.639 9.734 ( 1.329 1.973 -0.000) 2.379 9.943 ( 3.265 -3.913 0.000) 5.096 10.034 ( -2.243 -1.034 -0.000) 2.470 10.315 ( 5.424 4.674 0.000) 7.160 10.401 ( 6.013 6.539 0.000) 8.883 10.884 ( 0.007 0.490 -0.000) 0.490 10.992 ( 1.979 -0.645 0.000) 2.081 11.284 ( -6.256 -1.124 -0.000) 6.356 11.396 ( -4.413 2.232 -0.000) 4.945 11.523 ( -0.255 -0.675 0.000) 0.721 11.563 ( -5.108 -4.439 -0.000) 6.767 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( -4.289 -1.875 -0.000) 4.681 2.361 ( -4.547 -0.111 -0.000) 4.548 2.441 ( -14.803 -3.329 -0.000) 15.173 2.535 ( -14.338 -0.709 -0.000) 14.355 2.803 ( -3.740 11.831 -0.000) 12.408 3.030 ( -14.388 2.830 -0.000) 14.664 3.475 ( 13.832 7.757 0.000) 15.859 3.859 ( -5.150 -10.576 0.000) 11.763 5.309 ( 8.890 21.273 -0.000) 23.056 5.782 ( -9.387 -6.370 -0.000) 11.345 6.337 ( 13.436 -7.182 0.000) 15.236 6.376 ( 11.328 -9.353 0.000) 14.690 9.483 ( 7.037 4.772 0.000) 8.503 9.714 ( -3.546 -4.698 -0.000) 5.886 9.933 ( 2.216 -0.070 0.000) 2.218 9.984 ( -0.123 -1.718 0.000) 1.723 10.539 ( 6.759 3.277 0.000) 7.512 10.620 ( 4.716 0.087 0.000) 4.716 10.951 ( 1.980 4.782 -0.000) 5.175 11.018 ( 0.899 0.790 0.000) 1.197 11.125 ( -7.148 1.339 -0.000) 7.273 11.276 ( -9.829 -5.047 -0.000) 11.049 11.405 ( 0.860 2.125 -0.000) 2.293 11.489 ( -1.473 -2.500 0.000) 2.902 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 0.000 17.565 0.603) 17.575 2.486 ( 0.000 14.907 10.845) 18.434 2.705 ( -0.000 -10.710 3.637) 11.311 2.881 ( 0.000 -0.887 7.092) 7.147 3.422 ( -0.000 1.945 -6.275) 6.570 3.642 ( -0.000 -2.858 -7.935) 8.434 3.978 ( -0.000 -5.216 5.563) 7.626 4.033 ( 0.000 2.872 -1.179) 3.105 4.356 ( 0.000 39.389 3.580) 39.552 5.430 ( -0.000 -15.445 -11.332) 19.156 5.866 ( -0.000 -6.730 8.503) 10.844 6.228 ( -0.000 -9.394 -4.647) 10.481 9.206 ( -0.000 -2.881 1.484) 3.240 9.690 ( -0.000 0.095 -3.541) 3.543 9.834 ( -0.000 -2.679 2.323) 3.546 10.121 ( 0.000 5.064 -0.251) 5.070 10.200 ( -0.000 -1.257 0.427) 1.327 10.283 ( 0.000 5.347 2.528) 5.915 10.911 ( -0.000 -0.264 0.427) 0.502 10.921 ( -0.000 -0.789 0.966) 1.248 11.422 ( -0.000 0.148 -1.295) 1.303 11.483 ( -0.000 0.257 -1.498) 1.520 11.550 ( 0.000 0.106 0.947) 0.953 11.658 ( -0.000 -1.172 -1.202) 1.679 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( -4.156 -9.339 -3.463) 10.792 2.615 ( 0.295 6.789 -1.472) 6.953 2.732 ( -3.373 5.526 10.238) 12.113 2.987 ( 3.672 6.327 8.934) 11.547 3.175 ( -15.766 -9.150 -10.698) 21.136 3.425 ( -8.173 -4.617 -4.300) 10.325 3.646 ( -12.736 -7.654 10.663) 18.289 3.999 ( -1.066 -7.078 0.873) 7.211 5.140 ( 2.926 27.474 -0.567) 27.635 5.314 ( 16.498 -9.988 -15.360) 24.655 5.846 ( 10.550 -6.395 9.102) 15.331 6.160 ( -1.353 1.851 -1.585) 2.787 9.245 ( 3.716 3.028 1.187) 4.938 9.697 ( 1.112 -0.387 -3.123) 3.337 9.852 ( 0.247 2.600 0.514) 2.662 10.112 ( -3.199 -0.831 1.384) 3.583 10.294 ( 4.138 4.448 -1.923) 6.372 10.440 ( 3.618 5.084 -0.091) 6.240 10.908 ( 0.641 0.651 1.067) 1.405 10.945 ( 1.643 0.795 0.363) 1.861 11.358 ( -3.624 -2.220 -0.590) 4.290 11.448 ( -1.338 -2.070 -1.101) 2.699 11.528 ( -0.854 -1.263 1.772) 2.338 11.577 ( -3.498 -3.051 -0.387) 4.658 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -0.926 -0.385 -10.623) 10.670 2.445 ( -15.417 -8.927 -10.695) 20.778 2.570 ( -7.565 -1.745 6.810) 10.327 2.883 ( 2.970 4.657 -7.454) 9.277 3.089 ( -6.644 -3.029 -1.161) 7.394 3.285 ( -4.459 2.934 11.977) 13.113 3.475 ( 4.471 4.799 11.924) 13.609 3.754 ( -4.221 -9.929 5.170) 11.963 5.354 ( 19.674 -16.119 -18.400) 31.392 5.750 ( 1.896 16.441 2.731) 16.773 5.956 ( 8.060 -2.970 6.044) 10.503 6.119 ( -7.733 1.709 -0.600) 7.942 9.446 ( 5.462 5.584 -1.031) 7.879 9.663 ( -2.493 -3.067 -1.499) 4.227 9.898 ( -2.084 3.368 -1.768) 4.338 10.052 ( -1.066 -0.123 3.163) 3.340 10.458 ( 3.521 2.305 -3.519) 5.485 10.576 ( 2.463 0.781 -0.526) 2.636 10.979 ( 2.790 2.002 -0.053) 3.434 11.013 ( 1.023 2.254 -0.238) 2.487 11.236 ( -2.208 -1.348 0.346) 2.610 11.325 ( -4.505 -4.038 0.377) 6.061 11.451 ( -1.930 -0.912 0.398) 2.172 11.488 ( -0.799 -1.028 2.044) 2.424 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -0.000 -15.241 -9.416) 17.915 2.768 ( -0.000 -14.035 -14.702) 20.325 2.893 ( 0.000 0.966 2.120) 2.330 3.029 ( 0.000 -1.539 4.979) 5.212 3.106 ( -0.000 -1.968 2.324) 3.046 3.329 ( -0.000 -4.653 6.726) 8.178 3.696 ( -0.000 -12.424 7.207) 14.363 3.953 ( -0.000 -7.233 6.960) 10.038 4.262 ( -0.000 -23.593 -23.038) 32.976 5.738 ( 0.000 26.183 -3.693) 26.442 5.956 ( 0.000 4.398 16.982) 17.542 6.271 ( 0.000 9.166 -5.663) 10.774 9.330 ( 0.000 6.781 0.280) 6.787 9.676 ( 0.000 2.887 -0.934) 3.034 9.961 ( 0.000 5.420 0.301) 5.428 10.080 ( -0.000 -3.235 -3.162) 4.523 10.305 ( 0.000 4.111 -2.152) 4.640 10.426 ( -0.000 2.679 -5.323) 5.959 10.916 ( 0.000 0.258 0.686) 0.733 10.988 ( 0.000 2.619 0.193) 2.626 11.313 ( -0.000 -4.780 0.693) 4.830 11.404 ( -0.000 -2.325 0.822) 2.467 11.520 ( -0.000 -4.455 0.176) 4.458 11.568 ( 0.000 -1.362 3.115) 3.400 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 4.199 -2.357 -19.859) 20.434 2.235 ( -12.461 -16.117 -18.232) 27.339 2.733 ( -7.024 -4.919 2.474) 8.925 2.894 ( -3.037 -0.001 2.175) 3.735 3.012 ( -4.392 -1.712 3.380) 5.801 3.415 ( 12.034 -4.056 8.584) 15.328 3.598 ( 8.834 -5.732 10.993) 15.223 3.774 ( 0.402 -10.169 10.574) 14.676 4.018 ( 19.345 -23.050 -27.308) 40.635 6.063 ( -0.729 5.536 23.412) 24.068 6.195 ( -2.416 17.796 -7.541) 19.478 6.370 ( -8.056 6.836 -7.447) 12.926 9.496 ( -0.142 7.487 -1.769) 7.695 9.702 ( -3.300 1.890 -0.457) 3.830 9.998 ( -1.857 1.255 -1.670) 2.795 10.067 ( 1.302 -0.217 -1.606) 2.079 10.390 ( -0.178 3.446 -4.006) 5.287 10.514 ( 0.336 3.509 -5.632) 6.644 10.948 ( 2.309 0.747 -0.587) 2.497 11.032 ( -0.331 0.597 -0.441) 0.813 11.199 ( 0.564 -4.799 1.915) 5.197 11.331 ( -0.752 -3.390 1.587) 3.818 11.426 ( 0.804 -3.697 0.442) 3.809 11.549 ( -0.672 0.416 4.384) 4.455 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( -6.435 6.435 3.167) 9.636 2.327 ( -11.381 11.381 -13.761) 21.176 2.588 ( 0.372 -0.372 1.906) 1.977 2.624 ( 4.563 -4.563 6.459) 9.130 2.835 ( 3.798 -3.798 -4.577) 7.057 3.367 ( 13.634 -13.634 8.853) 21.216 3.437 ( 13.095 -13.095 9.571) 20.847 3.911 ( 5.585 -5.585 -11.667) 14.089 4.962 ( -20.636 20.636 23.667) 37.574 5.976 ( -0.318 0.318 -3.335) 3.366 6.109 ( -2.760 2.760 -9.972) 10.709 6.313 ( -0.519 0.519 -7.165) 7.202 9.424 ( -2.213 2.213 3.070) 4.384 9.671 ( -1.635 1.635 -2.269) 3.240 9.890 ( 1.024 -1.024 -3.899) 4.160 10.043 ( 2.382 -2.382 1.624) 3.740 10.433 ( -5.068 5.068 2.531) 7.601 10.556 ( -5.276 5.276 4.892) 8.922 10.933 ( 0.046 -0.046 2.231) 2.232 11.011 ( 0.851 -0.851 -0.003) 1.203 11.231 ( 3.202 -3.202 -0.145) 4.530 11.275 ( 1.424 -1.424 -1.072) 2.281 11.493 ( -0.250 0.250 -2.056) 2.086 11.520 ( 3.281 -3.281 -1.149) 4.781 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -0.000 0.664 -30.459) 30.466 1.581 ( -0.000 -18.121 -27.910) 33.277 2.410 ( -0.000 -28.228 -41.796) 50.435 2.810 ( -0.000 -4.951 2.343) 5.478 2.827 ( -0.000 -7.215 1.587) 7.387 3.289 ( 0.000 5.027 7.314) 8.875 3.384 ( 0.000 1.276 8.576) 8.670 3.720 ( 0.000 -0.032 16.327) 16.327 3.848 ( -0.000 -8.998 13.271) 16.034 6.306 ( 0.000 8.370 -11.572) 14.282 6.364 ( -0.000 2.778 -12.058) 12.373 6.704 ( 0.000 7.134 22.043) 23.169 9.624 ( 0.000 6.821 -4.013) 7.914 9.767 ( -0.000 1.654 -4.883) 5.156 9.896 ( -0.000 -1.547 0.025) 1.547 9.977 ( -0.000 -5.539 -1.156) 5.658 10.484 ( 0.000 11.180 -4.674) 12.118 10.575 ( 0.000 9.916 -4.540) 10.907 10.888 ( -0.000 -1.860 -0.801) 2.025 10.992 ( -0.000 -5.934 -1.698) 6.172 11.126 ( -0.000 -2.213 1.650) 2.760 11.254 ( -0.000 -9.272 3.780) 10.013 11.347 ( -0.000 -2.595 1.433) 2.965 11.681 ( 0.000 3.526 2.907) 4.570 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( 7.280 2.436 1.555) 7.833 2.427 ( -4.743 -2.288 -1.988) 5.629 2.571 ( 2.216 -4.421 -7.446) 8.938 2.708 ( 7.355 -6.070 5.657) 11.088 2.851 ( 5.994 -1.247 8.281) 10.299 2.983 ( -17.581 -8.789 -8.472) 21.403 3.304 ( -1.210 -17.169 -13.780) 22.048 3.765 ( -7.742 -9.397 13.878) 18.462 5.339 ( 15.988 16.532 -19.797) 30.345 5.911 ( -5.780 8.096 7.418) 12.409 6.140 ( -1.368 4.067 5.501) 6.977 6.328 ( 0.887 1.956 6.047) 6.417 9.469 ( 2.096 6.533 -2.735) 7.386 9.714 ( 2.166 1.998 2.439) 3.825 9.837 ( -4.167 0.243 2.566) 4.900 10.014 ( 0.041 -5.693 -0.267) 5.699 10.518 ( 2.752 9.192 -1.850) 9.772 10.651 ( 3.356 8.050 -2.443) 9.057 10.937 ( 0.929 0.389 -2.059) 2.292 10.993 ( -0.900 -0.586 0.488) 1.180 11.160 ( -2.514 -5.786 -0.306) 6.316 11.271 ( -0.179 -6.907 1.745) 7.126 11.465 ( -1.674 -2.383 -1.340) 3.205 11.492 ( -0.340 -0.769 1.925) 2.100 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( -2.423 2.423 -4.238) 5.450 2.416 ( -1.143 1.143 -8.108) 8.267 2.518 ( -1.330 1.330 -5.808) 6.105 2.617 ( 4.791 -4.791 5.882) 8.973 2.672 ( -0.421 0.421 -5.353) 5.386 2.978 ( 10.035 -10.035 -12.991) 19.240 3.345 ( 2.703 -2.703 17.661) 18.070 3.390 ( 4.909 -4.909 8.328) 10.842 5.791 ( -3.431 3.431 -5.898) 7.638 5.846 ( 0.111 -0.111 -12.349) 12.350 6.163 ( -8.173 8.173 9.128) 14.729 6.364 ( 0.784 -0.784 8.932) 9.000 9.673 ( -5.076 5.076 1.144) 7.270 9.692 ( -1.641 1.641 -3.573) 4.261 9.781 ( 0.689 -0.689 0.727) 1.216 9.933 ( 4.954 -4.954 4.195) 8.166 10.704 ( -6.767 6.767 -1.089) 9.632 10.812 ( -5.028 5.028 -2.006) 7.388 10.960 ( 2.303 -2.303 0.231) 3.265 10.983 ( -0.659 0.659 1.817) 2.042 11.069 ( 4.365 -4.365 1.151) 6.279 11.074 ( 5.431 -5.431 -2.519) 8.083 11.453 ( -0.151 0.151 -1.038) 1.060 11.461 ( 0.375 -0.375 0.438) 0.688 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 0.000 25.056 -0.000) 25.056 1.981 ( 0.000 23.792 -0.000) 23.792 2.820 ( -0.000 -7.095 0.000) 7.095 2.991 ( -0.000 -9.212 0.000) 9.212 3.308 ( 0.000 46.336 -0.000) 46.336 3.341 ( 0.000 7.772 -0.000) 7.772 3.733 ( 0.000 10.078 -0.000) 10.078 3.989 ( -0.000 -3.510 0.000) 3.510 4.048 ( -0.000 -0.062 0.000) 0.062 5.819 ( -0.000 -9.429 0.000) 9.429 5.886 ( -0.000 -7.254 0.000) 7.254 6.579 ( -0.000 -16.654 0.000) 16.654 9.298 ( -0.000 -6.818 0.000) 6.818 9.697 ( 0.000 1.406 -0.000) 1.406 9.921 ( -0.000 -5.524 0.000) 5.524 10.044 ( 0.000 3.162 -0.000) 3.162 10.121 ( 0.000 3.847 -0.000) 3.847 10.224 ( -0.000 -1.416 0.000) 1.416 10.910 ( 0.000 0.003 -0.000) 0.003 10.934 ( -0.000 -1.457 0.000) 1.457 11.423 ( 0.000 5.344 -0.000) 5.344 11.430 ( 0.000 0.900 -0.000) 0.900 11.567 ( -0.000 -0.744 0.000) 0.744 11.677 ( 0.000 0.557 -0.000) 0.557 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( -1.274 17.002 -0.000) 17.049 2.465 ( 8.018 10.241 0.000) 13.007 2.645 ( -0.833 -4.029 0.000) 4.115 2.770 ( -3.439 -3.640 -0.000) 5.008 3.367 ( -10.334 5.466 -0.000) 11.690 3.571 ( -15.935 -7.443 -0.000) 17.588 3.693 ( -15.457 -8.365 -0.000) 17.575 4.087 ( 1.538 0.823 0.000) 1.744 4.373 ( 4.995 39.504 -0.000) 39.819 5.736 ( 11.360 -8.708 0.000) 14.314 5.864 ( 11.700 -6.339 0.000) 13.306 6.286 ( 1.404 -11.360 0.000) 11.447 9.222 ( 2.950 -2.294 0.000) 3.737 9.723 ( -0.369 1.857 -0.000) 1.893 9.858 ( 4.349 -3.963 0.000) 5.884 10.087 ( -2.696 1.307 -0.000) 2.996 10.234 ( 2.789 3.347 0.000) 4.357 10.297 ( 3.926 6.289 -0.000) 7.414 10.890 ( -0.598 -0.109 -0.000) 0.608 10.944 ( 2.234 -0.674 0.000) 2.334 11.394 ( -3.991 -0.680 -0.000) 4.049 11.481 ( -2.979 0.795 -0.000) 3.083 11.519 ( -0.339 0.468 -0.000) 0.578 11.646 ( -2.509 -2.859 -0.000) 3.804 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( -5.667 -3.302 -0.000) 6.559 2.459 ( -4.914 1.113 -0.000) 5.039 2.736 ( -5.109 5.098 -0.000) 7.217 2.829 ( -12.300 -1.099 -0.000) 12.349 2.978 ( -17.644 -5.486 -0.000) 18.477 3.224 ( 6.513 4.876 0.000) 8.136 3.305 ( -11.881 0.505 -0.000) 11.891 3.949 ( -3.488 -10.145 0.000) 10.728 5.179 ( 3.728 28.784 -0.000) 29.025 5.833 ( 8.202 -5.884 0.000) 10.094 6.025 ( 16.310 -8.259 0.000) 18.281 6.166 ( 4.495 -7.373 0.000) 8.635 9.342 ( 6.443 3.923 0.000) 7.543 9.748 ( 0.116 -1.565 0.000) 1.569 9.891 ( 2.188 -0.094 0.000) 2.190 10.011 ( -2.948 -0.935 -0.000) 3.093 10.414 ( 5.346 4.756 0.000) 7.155 10.521 ( 4.690 4.475 0.000) 6.482 10.915 ( 1.391 2.648 -0.000) 2.991 10.989 ( 2.149 0.408 0.000) 2.188 11.262 ( -6.007 -1.091 -0.000) 6.105 11.410 ( -2.686 -2.451 -0.000) 3.636 11.463 ( -6.501 -1.893 -0.000) 6.771 11.510 ( -0.826 -2.189 0.000) 2.339 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( -5.239 -0.131 -0.000) 5.241 2.307 ( 0.131 5.239 -0.000) 5.241 2.556 ( -7.932 6.832 0.000) 10.468 2.556 ( -6.832 7.932 0.000) 10.468 3.066 ( -11.594 0.078 -0.000) 11.594 3.066 ( -0.078 11.594 -0.000) 11.594 3.606 ( -5.171 -13.737 0.000) 14.678 3.606 ( 13.737 5.171 0.000) 14.678 5.688 ( -13.697 -2.500 -0.000) 13.924 5.688 ( 2.500 13.697 -0.000) 13.924 6.133 ( 12.169 -12.457 0.000) 17.414 6.133 ( 12.457 -12.169 0.000) 17.414 9.590 ( -5.202 -6.658 -0.000) 8.450 9.590 ( 6.658 5.202 0.000) 8.450 9.951 ( -0.472 -0.272 0.000) 0.545 9.951 ( 0.272 0.472 0.000) 0.545 10.579 ( 0.307 -2.395 0.000) 2.414 10.579 ( 2.395 -0.307 0.000) 2.414 11.024 ( -1.017 -0.419 -0.000) 1.100 11.024 ( 0.419 1.017 -0.000) 1.100 11.206 ( -5.686 -0.755 -0.000) 5.736 11.206 ( 0.755 5.686 -0.000) 5.736 11.444 ( -1.010 -0.843 0.000) 1.315 11.444 ( 0.843 1.010 0.000) 1.315 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( -0.000 -11.530 -4.444) 12.357 2.616 ( 0.000 8.985 4.767) 10.171 2.751 ( 0.000 9.225 9.548) 13.277 2.936 ( 0.000 3.784 10.492) 11.154 3.363 ( -0.000 -7.430 -11.330) 13.548 3.532 ( -0.000 -7.948 -6.428) 10.222 3.804 ( -0.000 -10.690 6.144) 12.330 3.990 ( -0.000 -7.079 3.340) 7.827 5.069 ( -0.000 -7.359 -13.517) 15.390 5.161 ( 0.000 25.365 -4.764) 25.808 5.723 ( -0.000 -6.842 12.112) 13.911 6.176 ( 0.000 4.587 -2.298) 5.130 9.205 ( 0.000 2.927 1.424) 3.256 9.685 ( -0.000 -0.158 -3.162) 3.166 9.847 ( 0.000 3.485 1.872) 3.955 10.170 ( -0.000 -1.409 -1.143) 1.814 10.229 ( 0.000 5.253 -0.498) 5.276 10.400 ( 0.000 5.675 -0.571) 5.704 10.902 ( -0.000 -0.346 0.520) 0.624 10.927 ( 0.000 1.266 1.086) 1.668 11.399 ( -0.000 -2.444 -0.864) 2.592 11.459 ( -0.000 -2.239 -1.484) 2.686 11.538 ( -0.000 -1.500 2.341) 2.780 11.614 ( -0.000 -3.134 -0.596) 3.190 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( -1.634 -4.266 -12.879) 13.665 2.699 ( -4.696 0.149 3.124) 5.642 2.762 ( -9.452 -4.373 1.744) 10.559 2.920 ( -9.096 -6.022 -8.928) 14.096 3.137 ( 4.317 0.585 6.064) 7.466 3.273 ( -2.268 -7.904 -3.208) 8.826 3.514 ( -3.868 -5.788 13.768) 15.428 3.796 ( 0.023 -12.210 7.636) 14.401 4.936 ( 18.667 -18.152 -22.239) 34.242 5.654 ( 7.215 0.092 14.754) 16.424 5.850 ( 0.341 21.648 -1.077) 21.678 6.289 ( -6.460 9.241 -2.705) 11.594 9.355 ( 3.207 7.367 0.104) 8.035 9.694 ( -0.702 0.289 -1.651) 1.817 9.935 ( -1.240 4.833 0.097) 4.991 10.095 ( -2.996 -0.635 -0.115) 3.065 10.384 ( 3.424 4.230 -2.715) 6.082 10.528 ( 2.025 3.451 -2.149) 4.542 10.924 ( 2.204 0.915 0.609) 2.463 10.986 ( 1.278 2.931 0.763) 3.287 11.289 ( -2.528 -4.495 -0.480) 5.179 11.390 ( -1.739 -3.352 -0.547) 3.816 11.483 ( -0.725 -3.075 2.079) 3.782 11.513 ( -1.637 -2.937 1.102) 3.539 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -0.360 0.360 -7.625) 7.642 2.325 ( -3.871 3.871 -22.466) 23.124 2.565 ( -2.044 2.044 4.222) 5.117 2.940 ( 1.690 -1.690 -4.899) 5.451 2.997 ( 1.324 -1.324 -6.804) 7.057 3.350 ( -0.808 0.808 17.838) 17.874 3.527 ( 5.728 -5.728 12.107) 14.567 3.531 ( 4.884 -4.884 11.311) 13.253 4.961 ( 20.643 -20.643 -23.519) 37.490 5.723 ( 7.795 -7.795 18.165) 21.248 6.209 ( -11.170 11.170 -3.578) 16.197 6.215 ( -11.617 11.617 -3.069) 16.713 9.541 ( -1.666 1.666 -3.518) 4.234 9.632 ( -1.704 1.704 1.076) 2.639 9.967 ( -3.215 3.215 -1.711) 4.858 10.063 ( -1.156 1.156 2.272) 2.799 10.480 ( 0.076 -0.076 -4.799) 4.800 10.582 ( -0.179 0.179 -0.937) 0.971 11.011 ( 0.263 -0.263 -1.182) 1.239 11.027 ( 0.257 -0.257 0.155) 0.395 11.209 ( 1.683 -1.683 -0.473) 2.427 11.278 ( -0.393 0.393 2.094) 2.167 11.433 ( 0.802 -0.802 0.463) 1.225 11.472 ( 0.541 -0.541 2.903) 3.002 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -0.000 -4.989 -20.953) 21.539 2.415 ( -0.000 -18.672 -19.586) 27.060 2.838 ( -0.000 -4.201 1.310) 4.400 2.943 ( -0.000 -7.462 4.429) 8.677 3.084 ( 0.000 -1.510 5.453) 5.658 3.238 ( 0.000 -4.073 8.959) 9.842 3.471 ( -0.000 -7.717 9.672) 12.374 3.697 ( -0.000 -18.293 -15.041) 23.683 3.855 ( -0.000 -14.738 -1.855) 14.854 6.073 ( 0.000 7.745 25.546) 26.694 6.222 ( 0.000 19.084 -8.916) 21.064 6.454 ( 0.000 8.109 -8.691) 11.887 9.496 ( 0.000 9.020 -1.108) 9.088 9.743 ( 0.000 3.421 -0.379) 3.441 10.012 ( -0.000 -2.856 -4.407) 5.251 10.054 ( 0.000 1.853 -0.704) 1.982 10.394 ( 0.000 5.267 -3.634) 6.399 10.511 ( 0.000 5.929 -5.842) 8.324 10.919 ( 0.000 -0.122 0.238) 0.267 11.037 ( 0.000 1.939 -0.456) 1.991 11.194 ( -0.000 -6.697 1.476) 6.858 11.339 ( -0.000 -4.778 1.922) 5.150 11.416 ( -0.000 -5.135 0.380) 5.149 11.558 ( 0.000 0.935 4.279) 4.380 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -0.045 0.045 -28.233) 28.233 1.967 ( 3.099 -3.099 -20.085) 20.558 2.682 ( -0.683 0.683 3.258) 3.398 2.874 ( 2.547 -2.547 4.135) 5.484 3.014 ( -0.717 0.717 4.298) 4.416 3.252 ( 7.674 -7.674 7.042) 12.937 3.479 ( 12.282 -12.282 -11.585) 20.878 3.569 ( 6.064 -6.064 16.191) 18.321 3.627 ( 11.354 -11.354 -8.185) 18.023 6.169 ( -4.232 4.232 28.421) 29.045 6.479 ( -7.133 7.133 -10.427) 14.508 6.489 ( -6.719 6.719 -10.052) 13.832 9.636 ( -5.229 5.229 -2.627) 7.847 9.747 ( -3.006 3.006 -0.152) 4.254 10.001 ( 1.095 -1.095 -2.871) 3.262 10.038 ( 2.266 -2.266 -3.883) 5.035 10.480 ( -4.913 4.913 -3.102) 7.609 10.601 ( -4.448 4.448 -4.671) 7.835 10.955 ( 1.177 -1.177 -1.676) 2.362 11.004 ( 1.881 -1.881 0.295) 2.677 11.132 ( 1.735 -1.735 1.309) 2.782 11.246 ( 4.118 -4.118 2.255) 6.245 11.358 ( 2.852 -2.852 0.618) 4.081 11.579 ( -1.978 1.978 4.933) 5.670 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -0.000 -0.000 -31.761) 31.761 1.369 ( -0.000 -0.000 -31.761) 31.761 2.044 ( -0.000 -0.000 -52.474) 52.474 2.747 ( 0.000 0.000 1.858) 1.858 2.747 ( 0.000 0.000 1.858) 1.858 3.371 ( 0.000 0.000 7.288) 7.288 3.412 ( 0.000 0.000 9.483) 9.483 3.719 ( 0.000 0.000 17.499) 17.499 3.719 ( 0.000 0.000 17.499) 17.499 6.392 ( -0.000 -0.000 -13.077) 13.077 6.392 ( -0.000 -0.000 -13.077) 13.077 6.779 ( 0.000 0.000 22.630) 22.630 9.713 ( -0.000 -0.000 -8.297) 8.297 9.796 ( -0.000 -0.000 -7.671) 7.671 9.882 ( 0.000 0.000 2.081) 2.081 9.882 ( 0.000 0.000 2.081) 2.081 10.687 ( -0.000 -0.000 -0.135) 0.135 10.742 ( -0.000 -0.000 -3.339) 3.339 10.836 ( -0.000 -0.000 -1.907) 1.907 10.836 ( -0.000 -0.000 -1.907) 1.907 11.119 ( 0.000 0.000 0.166) 0.166 11.119 ( 0.000 0.000 0.166) 0.166 11.318 ( 0.000 0.000 2.392) 2.392 11.726 ( 0.000 0.000 3.716) 3.716 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 1.013 1.013 -0.320) 1.468 2.414 ( -2.298 -2.298 -5.793) 6.643 2.504 ( 0.636 0.636 -4.800) 4.884 2.595 ( -2.562 -2.562 3.917) 5.336 2.842 ( -2.943 -2.943 -3.128) 5.206 2.858 ( -7.669 -7.669 -16.618) 19.844 3.125 ( 6.725 6.725 5.861) 11.172 3.554 ( -10.650 -10.650 17.006) 22.717 5.635 ( 12.018 12.018 -16.988) 24.030 5.945 ( -3.344 -3.344 -4.470) 6.508 6.250 ( 3.169 3.169 12.798) 13.561 6.328 ( -0.537 -0.537 7.821) 7.858 9.601 ( 5.827 5.827 -4.413) 9.348 9.752 ( 1.466 1.466 1.659) 2.655 9.849 ( -1.210 -1.210 5.764) 6.012 9.876 ( -4.942 -4.942 -0.539) 7.010 10.696 ( 7.094 7.094 -1.967) 10.223 10.815 ( 6.525 6.525 -1.717) 9.386 10.949 ( 0.887 0.887 -1.619) 2.047 10.952 ( -2.416 -2.416 -0.804) 3.510 11.049 ( -4.418 -4.418 -0.571) 6.274 11.128 ( -6.049 -6.049 2.989) 9.062 11.443 ( 0.104 0.104 -1.366) 1.374 11.476 ( -0.909 -0.909 1.241) 1.786 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 0.000 17.468 -0.000) 17.468 2.384 ( 0.000 14.940 -0.000) 14.940 2.662 ( -0.000 -6.674 0.000) 6.674 2.809 ( -0.000 -6.339 0.000) 6.339 3.478 ( 0.000 4.282 -0.000) 4.282 3.750 ( -0.000 -2.251 0.000) 2.251 3.893 ( -0.000 -6.190 0.000) 6.190 4.043 ( 0.000 2.524 -0.000) 2.524 4.328 ( 0.000 40.896 -0.000) 40.896 5.596 ( -0.000 -12.091 0.000) 12.091 5.729 ( -0.000 -8.017 0.000) 8.017 6.273 ( -0.000 -11.332 0.000) 11.332 9.191 ( -0.000 -3.037 0.000) 3.037 9.739 ( 0.000 2.930 -0.000) 2.930 9.798 ( -0.000 -5.201 0.000) 5.201 10.127 ( 0.000 4.808 -0.000) 4.808 10.195 ( -0.000 -0.380 0.000) 0.380 10.255 ( 0.000 6.891 -0.000) 6.891 10.907 ( -0.000 -0.301 0.000) 0.301 10.910 ( -0.000 -0.694 0.000) 0.694 11.436 ( -0.000 -0.449 0.000) 0.449 11.498 ( 0.000 1.881 -0.000) 1.881 11.541 ( -0.000 -1.864 0.000) 1.864 11.669 ( -0.000 -1.379 0.000) 1.379 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( -4.021 -2.673 -0.000) 4.828 2.540 ( -2.615 1.251 -0.000) 2.899 2.707 ( 4.480 7.856 -0.000) 9.044 2.850 ( 4.308 7.119 -0.000) 8.321 3.382 ( -12.241 -4.647 -0.000) 13.094 3.385 ( -18.571 -10.083 -0.000) 21.132 3.529 ( -11.613 -6.874 -0.000) 13.494 3.987 ( 0.331 -10.194 0.000) 10.199 5.143 ( 0.412 33.853 -0.000) 33.856 5.531 ( 15.837 -11.145 0.000) 19.365 5.698 ( 14.050 -9.704 0.000) 17.075 6.176 ( -1.964 1.736 -0.000) 2.621 9.232 ( 3.922 3.365 0.000) 5.167 9.733 ( 0.815 -1.104 0.000) 1.372 9.844 ( 2.054 2.899 0.000) 3.553 10.096 ( -4.924 -0.035 -0.000) 4.924 10.315 ( 4.598 4.594 0.000) 6.499 10.437 ( 3.128 6.516 -0.000) 7.228 10.897 ( 0.295 0.806 -0.000) 0.858 10.941 ( 2.176 0.505 0.000) 2.234 11.365 ( -3.848 -2.223 -0.000) 4.444 11.464 ( -2.265 -2.265 -0.000) 3.203 11.506 ( 0.221 -1.767 0.000) 1.781 11.581 ( -3.728 -3.475 -0.000) 5.097 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( -3.938 1.105 -0.000) 4.091 2.453 ( -6.746 -2.428 -0.000) 7.170 2.710 ( -9.786 1.417 -0.000) 9.888 2.833 ( -15.304 -2.040 -0.000) 15.440 3.024 ( 2.745 6.893 -0.000) 7.420 3.260 ( -6.179 -4.332 -0.000) 7.547 3.332 ( 10.653 3.794 0.000) 11.309 3.688 ( -2.695 -14.683 0.000) 14.928 5.614 ( 7.948 2.056 0.000) 8.209 5.651 ( 16.007 -11.965 0.000) 19.985 5.892 ( 6.866 7.124 0.000) 9.894 6.126 ( -9.964 3.238 -0.000) 10.477 9.455 ( 6.069 6.779 0.000) 9.099 9.681 ( -3.060 -4.113 -0.000) 5.127 9.933 ( 0.364 3.327 -0.000) 3.346 10.001 ( -3.535 0.025 -0.000) 3.535 10.501 ( 4.112 3.564 0.000) 5.441 10.572 ( 1.058 0.645 0.000) 1.239 10.977 ( 3.313 2.681 0.000) 4.262 11.017 ( 1.467 2.314 -0.000) 2.740 11.234 ( -2.695 -1.600 -0.000) 3.134 11.322 ( -5.004 -4.507 -0.000) 6.734 11.454 ( -1.978 -0.443 -0.000) 2.027 11.461 ( -0.363 -2.115 0.000) 2.146 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( -0.000 -5.756 -14.264) 15.381 2.744 ( 0.000 3.488 8.425) 9.118 2.864 ( 0.000 0.812 7.826) 7.868 2.971 ( 0.000 -0.992 3.821) 3.948 3.152 ( -0.000 -11.586 -9.759) 15.148 3.323 ( -0.000 -11.535 -5.690) 12.863 3.554 ( -0.000 -13.494 7.742) 15.557 3.782 ( -0.000 -12.084 10.140) 15.775 4.714 ( -0.000 -18.001 -24.190) 30.153 5.567 ( 0.000 -1.673 19.818) 19.888 5.857 ( 0.000 27.455 -3.557) 27.684 6.358 ( 0.000 11.344 -3.348) 11.827 9.321 ( 0.000 7.988 0.541) 8.006 9.700 ( 0.000 1.661 -1.319) 2.121 9.947 ( 0.000 5.605 0.956) 5.686 10.139 ( -0.000 -1.557 -2.728) 3.141 10.340 ( 0.000 5.423 -1.436) 5.610 10.505 ( 0.000 4.492 -2.815) 5.301 10.900 ( 0.000 0.148 0.684) 0.699 10.972 ( 0.000 2.989 1.307) 3.262 11.319 ( -0.000 -5.247 -1.058) 5.353 11.404 ( -0.000 -3.004 -0.760) 3.099 11.489 ( -0.000 -3.190 3.070) 4.427 11.533 ( -0.000 -4.368 0.496) 4.396 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 1.772 2.487 -17.205) 17.474 2.550 ( -12.108 -10.813 -14.401) 21.701 2.661 ( -6.731 -4.195 4.426) 9.083 2.880 ( 1.195 -0.885 -1.614) 2.194 3.021 ( -1.029 -7.597 -3.552) 8.449 3.219 ( 10.210 -0.721 10.624) 14.753 3.375 ( 5.836 -7.973 12.657) 16.057 3.525 ( 0.319 -13.473 13.574) 19.128 4.561 ( 16.740 -17.753 -28.982) 37.886 5.595 ( 4.215 -1.811 26.168) 26.567 6.323 ( -4.303 20.181 -5.325) 21.311 6.488 ( -9.512 9.280 -4.718) 14.102 9.526 ( 1.279 8.728 -1.277) 8.913 9.707 ( -3.482 0.815 -0.101) 3.578 10.025 ( -2.211 3.309 -1.012) 4.106 10.092 ( -1.432 0.427 -0.918) 1.754 10.465 ( 1.056 3.683 -3.904) 5.470 10.589 ( -0.447 2.874 -1.912) 3.481 10.949 ( 3.541 1.552 0.227) 3.872 11.038 ( -0.049 1.119 -0.221) 1.142 11.186 ( 0.125 -4.779 -0.376) 4.796 11.308 ( -1.406 -4.774 0.800) 5.041 11.415 ( 0.828 -3.226 0.687) 3.400 11.470 ( -0.285 -0.888 3.641) 3.758 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -0.000 4.552 -26.304) 26.695 2.058 ( -0.000 -14.458 -22.581) 26.813 2.751 ( -0.000 -4.389 3.742) 5.768 2.778 ( -0.000 -7.198 3.357) 7.942 3.008 ( -0.000 -5.307 -5.727) 7.808 3.189 ( 0.000 -0.783 7.984) 8.022 3.346 ( -0.000 -7.301 -19.019) 20.373 3.408 ( 0.000 -3.982 11.904) 12.552 3.579 ( -0.000 -12.941 12.085) 17.707 6.215 ( 0.000 5.472 29.852) 30.349 6.527 ( 0.000 10.232 -11.223) 15.187 6.586 ( -0.000 4.479 -11.023) 11.898 9.685 ( 0.000 9.107 -2.104) 9.347 9.807 ( 0.000 2.612 0.678) 2.698 9.955 ( -0.000 -2.685 -6.131) 6.693 10.023 ( -0.000 -4.325 -3.798) 5.756 10.544 ( 0.000 8.940 -2.151) 9.195 10.660 ( 0.000 8.038 -4.019) 8.987 10.906 ( -0.000 -1.249 -0.819) 1.493 11.016 ( -0.000 -7.196 -0.859) 7.247 11.095 ( 0.000 0.447 1.348) 1.420 11.206 ( -0.000 -7.188 1.662) 7.378 11.324 ( -0.000 -3.799 0.869) 3.897 11.603 ( 0.000 2.757 5.209) 5.893 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( 0.000 0.362 -0.000) 0.362 2.572 ( -0.000 -1.999 0.000) 1.999 2.642 ( 0.000 10.283 -0.000) 10.283 2.807 ( 0.000 5.137 -0.000) 5.137 3.494 ( -0.000 -2.783 0.000) 2.783 3.604 ( -0.000 -10.790 0.000) 10.790 3.723 ( -0.000 -10.591 0.000) 10.591 3.950 ( -0.000 -10.854 0.000) 10.854 5.142 ( 0.000 34.651 -0.000) 34.651 5.339 ( -0.000 -12.495 0.000) 12.495 5.536 ( -0.000 -9.304 0.000) 9.304 6.198 ( 0.000 4.462 -0.000) 4.462 9.191 ( 0.000 3.182 -0.000) 3.182 9.724 ( -0.000 -1.958 0.000) 1.958 9.821 ( 0.000 5.021 -0.000) 5.021 10.182 ( -0.000 -0.693 0.000) 0.693 10.235 ( 0.000 5.618 -0.000) 5.618 10.404 ( 0.000 7.024 -0.000) 7.024 10.899 ( -0.000 -0.375 0.000) 0.375 10.912 ( 0.000 1.025 -0.000) 1.025 11.408 ( -0.000 -2.332 0.000) 2.332 11.491 ( -0.000 -2.975 0.000) 2.975 11.499 ( -0.000 -1.640 0.000) 1.640 11.619 ( -0.000 -3.488 0.000) 3.488 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( -4.722 -0.385 -0.000) 4.738 2.554 ( -2.637 0.344 -0.000) 2.659 2.803 ( 1.638 0.240 0.000) 1.656 2.958 ( 3.457 3.661 0.000) 5.036 3.168 ( -13.503 -10.895 -0.000) 17.350 3.256 ( -7.782 -5.412 -0.000) 9.479 3.379 ( -4.112 -8.650 0.000) 9.577 3.702 ( 1.690 -16.508 0.000) 16.594 5.290 ( 15.909 -11.730 0.000) 19.766 5.364 ( 12.760 -11.979 0.000) 17.501 5.872 ( -1.802 27.066 -0.000) 27.126 6.316 ( -7.002 10.150 -0.000) 12.331 9.353 ( 3.611 8.051 -0.000) 8.823 9.713 ( -0.425 -0.582 -0.000) 0.721 9.933 ( -0.221 5.044 -0.000) 5.049 10.095 ( -5.167 0.045 -0.000) 5.167 10.414 ( 4.253 4.895 0.000) 6.485 10.545 ( 1.306 3.798 -0.000) 4.016 10.918 ( 2.154 1.126 0.000) 2.431 10.977 ( 1.926 3.042 -0.000) 3.601 11.296 ( -3.008 -4.513 0.000) 5.423 11.401 ( -2.625 -3.769 0.000) 4.593 11.454 ( 0.809 -3.017 0.000) 3.124 11.505 ( -2.207 -3.790 0.000) 4.386 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( -3.193 1.050 0.000) 3.362 2.406 ( -1.050 3.193 0.000) 3.362 2.814 ( -3.968 2.657 0.000) 4.775 2.814 ( -2.657 3.968 0.000) 4.775 3.132 ( -1.873 -5.349 0.000) 5.668 3.132 ( 5.349 1.873 0.000) 5.668 3.382 ( -0.650 -14.051 0.000) 14.066 3.382 ( 14.051 0.650 0.000) 14.066 5.368 ( 15.143 -15.222 0.000) 21.471 5.368 ( 15.222 -15.143 0.000) 21.471 6.245 ( -17.776 7.066 -0.000) 19.129 6.245 ( -7.066 17.776 -0.000) 19.129 9.599 ( -6.159 -3.102 -0.000) 6.896 9.599 ( 3.102 6.159 0.000) 6.896 10.011 ( -3.389 1.743 0.000) 3.811 10.011 ( -1.743 3.389 -0.000) 3.811 10.559 ( -1.272 -0.748 0.000) 1.476 10.559 ( 0.748 1.272 0.000) 1.476 11.024 ( -1.909 -2.598 0.000) 3.224 11.024 ( 2.598 1.909 0.000) 3.224 11.237 ( -1.987 -3.099 0.000) 3.682 11.237 ( 3.099 1.987 0.000) 3.682 11.435 ( 0.677 -1.068 0.000) 1.265 11.435 ( 1.068 -0.677 0.000) 1.265 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -0.000 0.474 -20.139) 20.145 2.696 ( -0.000 -12.147 -6.742) 13.892 2.774 ( -0.000 -4.757 6.136) 7.764 2.871 ( -0.000 -7.713 -0.267) 7.718 3.009 ( -0.000 -2.887 3.051) 4.201 3.116 ( -0.000 -7.268 0.944) 7.329 3.283 ( -0.000 -11.503 8.859) 14.518 3.519 ( -0.000 -13.308 14.828) 19.924 4.368 ( -0.000 -15.155 -32.655) 36.001 5.553 ( 0.000 1.244 29.592) 29.618 6.370 ( 0.000 21.031 -6.025) 21.877 6.587 ( 0.000 10.226 -5.151) 11.450 9.512 ( 0.000 10.011 -0.527) 10.025 9.744 ( 0.000 2.333 0.101) 2.335 10.049 ( 0.000 3.509 -0.012) 3.509 10.110 ( -0.000 -1.079 -4.073) 4.213 10.451 ( 0.000 5.630 -2.595) 6.200 10.595 ( 0.000 4.699 -2.603) 5.372 10.907 ( 0.000 0.478 0.594) 0.763 11.035 ( 0.000 2.846 0.492) 2.888 11.190 ( -0.000 -7.225 -0.804) 7.270 11.322 ( -0.000 -5.599 -0.011) 5.599 11.406 ( -0.000 -4.518 0.783) 4.586 11.475 ( 0.000 -0.615 4.096) 4.142 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 0.008 -0.008 -13.408) 13.408 2.390 ( 1.944 -1.944 -21.641) 21.815 2.611 ( -0.331 0.331 4.091) 4.117 2.817 ( 5.093 -5.093 1.906) 7.450 2.942 ( 0.462 -0.462 1.254) 1.414 3.122 ( 7.685 -7.685 6.386) 12.605 3.263 ( 6.050 -6.050 15.808) 17.974 3.274 ( 6.661 -6.661 13.294) 16.293 4.246 ( 11.880 -11.880 -37.233) 40.848 5.589 ( -0.631 0.631 33.278) 33.290 6.641 ( -8.150 8.150 -6.338) 13.154 6.645 ( -7.978 7.978 -6.081) 12.817 9.676 ( -4.302 4.302 -1.717) 6.321 9.734 ( -2.683 2.683 1.342) 4.024 10.063 ( -0.728 0.728 -3.391) 3.544 10.104 ( -0.293 0.293 -2.396) 2.432 10.539 ( -3.377 3.377 -3.493) 5.917 10.653 ( -3.316 3.316 -0.258) 4.697 10.983 ( 1.266 -1.266 -1.083) 2.092 10.992 ( 1.642 -1.642 0.396) 2.355 11.134 ( 1.542 -1.542 -1.391) 2.587 11.209 ( 3.694 -3.694 1.834) 5.536 11.355 ( 2.503 -2.503 -0.552) 3.582 11.478 ( -1.142 1.142 5.512) 5.743 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( -0.000 -0.000 -24.423) 24.423 1.896 ( -0.000 -0.000 -24.423) 24.423 2.696 ( 0.000 0.000 3.636) 3.636 2.696 ( 0.000 0.000 3.636) 3.636 2.912 ( -0.000 -0.000 -29.232) 29.232 3.215 ( 0.000 0.000 11.054) 11.054 3.310 ( -0.000 -0.000 -12.458) 12.458 3.381 ( 0.000 0.000 17.764) 17.764 3.381 ( 0.000 0.000 17.764) 17.764 6.274 ( 0.000 0.000 31.063) 31.063 6.632 ( -0.000 -0.000 -11.880) 11.880 6.632 ( -0.000 -0.000 -11.880) 11.880 9.838 ( 0.000 0.000 2.441) 2.441 9.838 ( 0.000 0.000 2.441) 2.441 9.885 ( -0.000 -0.000 -9.586) 9.586 9.954 ( -0.000 -0.000 -8.808) 8.808 10.683 ( 0.000 0.000 0.510) 0.510 10.791 ( -0.000 -0.000 -1.386) 1.386 10.876 ( -0.000 -0.000 -2.186) 2.186 10.876 ( -0.000 -0.000 -2.186) 2.186 11.113 ( 0.000 0.000 0.469) 0.469 11.113 ( 0.000 0.000 0.469) 0.469 11.278 ( 0.000 0.000 1.331) 1.331 11.637 ( 0.000 0.000 5.792) 5.792 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 0.000 0.098 -0.000) 0.098 2.566 ( 0.000 0.740 -0.000) 0.740 2.772 ( 0.000 2.146 -0.000) 2.146 2.904 ( 0.000 3.234 -0.000) 3.234 3.327 ( -0.000 -15.903 0.000) 15.903 3.376 ( -0.000 -8.164 0.000) 8.164 3.465 ( -0.000 -14.073 0.000) 14.073 3.646 ( -0.000 -17.231 0.000) 17.231 5.105 ( -0.000 -9.931 0.000) 9.931 5.215 ( -0.000 -11.954 0.000) 11.954 5.896 ( 0.000 29.819 -0.000) 29.819 6.390 ( 0.000 12.181 -0.000) 12.181 9.315 ( 0.000 8.556 -0.000) 8.556 9.714 ( 0.000 0.774 -0.000) 0.774 9.936 ( 0.000 5.885 -0.000) 5.885 10.167 ( -0.000 -0.754 0.000) 0.754 10.354 ( 0.000 5.999 -0.000) 5.999 10.530 ( 0.000 5.044 -0.000) 5.044 10.895 ( 0.000 0.069 -0.000) 0.069 10.955 ( 0.000 3.096 -0.000) 3.096 11.334 ( -0.000 -5.073 0.000) 5.073 11.430 ( -0.000 -2.613 0.000) 2.613 11.438 ( -0.000 -4.156 0.000) 4.156 11.529 ( -0.000 -5.082 0.000) 5.082 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( -3.824 0.640 -0.000) 3.877 2.525 ( -5.622 -3.148 -0.000) 6.443 2.772 ( 3.606 -1.528 0.000) 3.917 2.947 ( -4.434 -10.462 0.000) 11.363 3.009 ( 5.433 1.007 0.000) 5.526 3.148 ( 1.399 -6.898 0.000) 7.038 3.202 ( 1.303 -6.792 0.000) 6.916 3.357 ( 2.979 -16.104 0.000) 16.377 5.072 ( 11.456 -8.973 0.000) 14.552 5.110 ( 9.832 -11.157 0.000) 14.871 6.375 ( -4.933 20.768 -0.000) 21.346 6.534 ( -9.886 10.142 -0.000) 14.163 9.539 ( 2.122 9.344 -0.000) 9.582 9.707 ( -3.569 -0.082 -0.000) 3.570 10.034 ( -1.119 4.574 -0.000) 4.709 10.100 ( -4.169 0.466 -0.000) 4.195 10.513 ( 2.481 4.814 -0.000) 5.416 10.596 ( -1.436 1.375 -0.000) 1.988 10.947 ( 3.715 1.853 0.000) 4.151 11.040 ( 0.527 1.771 -0.000) 1.848 11.195 ( 0.111 -4.292 0.000) 4.294 11.300 ( -2.703 -6.008 0.000) 6.588 11.405 ( 1.355 -1.442 0.000) 1.979 11.433 ( 0.014 -3.012 0.000) 3.012 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( -0.000 2.627 -18.858) 19.040 2.413 ( -0.000 -12.055 -14.922) 19.183 2.671 ( -0.000 -4.786 5.009) 6.928 2.704 ( -0.000 -7.596 3.964) 8.568 2.956 ( 0.000 -1.067 2.994) 3.178 3.037 ( 0.000 -1.680 6.420) 6.636 3.125 ( 0.000 -4.104 11.785) 12.480 3.253 ( -0.000 -11.969 14.760) 19.003 4.117 ( -0.000 -8.813 -41.816) 42.735 5.599 ( 0.000 2.451 35.796) 35.880 6.700 ( 0.000 10.963 -6.732) 12.865 6.754 ( 0.000 5.682 -6.464) 8.606 9.704 ( 0.000 7.990 -0.198) 7.993 9.784 ( 0.000 1.370 1.223) 1.837 10.067 ( -0.000 -0.881 -4.967) 5.044 10.104 ( -0.000 -0.107 -4.005) 4.007 10.580 ( 0.000 6.809 -2.106) 7.127 10.701 ( 0.000 5.341 0.219) 5.346 10.914 ( -0.000 0.112 -0.343) 0.361 11.030 ( -0.000 -7.834 -0.780) 7.873 11.084 ( 0.000 1.608 0.081) 1.610 11.186 ( -0.000 -6.672 0.552) 6.695 11.325 ( -0.000 -3.106 -1.388) 3.402 11.493 ( 0.000 1.643 6.268) 6.480 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 0.000 0.243 -0.000) 0.243 2.575 ( -0.000 -0.326 0.000) 0.326 2.728 ( -0.000 -6.054 0.000) 6.054 2.939 ( 0.000 0.452 -0.000) 0.452 2.977 ( -0.000 -17.283 0.000) 17.283 3.173 ( -0.000 -11.823 0.000) 11.823 3.199 ( -0.000 -9.729 0.000) 9.729 3.299 ( -0.000 -15.643 0.000) 15.643 4.947 ( -0.000 -5.317 0.000) 5.317 5.003 ( -0.000 -7.964 0.000) 7.964 6.428 ( 0.000 21.498 -0.000) 21.498 6.637 ( 0.000 10.997 -0.000) 10.997 9.516 ( 0.000 10.319 -0.000) 10.319 9.743 ( 0.000 1.672 -0.000) 1.672 10.047 ( 0.000 4.667 -0.000) 4.667 10.152 ( -0.000 -0.632 0.000) 0.632 10.481 ( 0.000 6.369 -0.000) 6.369 10.613 ( 0.000 3.273 -0.000) 3.273 10.904 ( 0.000 0.738 -0.000) 0.738 11.028 ( 0.000 3.574 -0.000) 3.574 11.203 ( -0.000 -7.467 0.000) 7.467 11.328 ( -0.000 -6.643 0.000) 6.643 11.391 ( -0.000 -1.156 0.000) 1.156 11.432 ( -0.000 -3.703 0.000) 3.703 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( -1.517 0.826 0.000) 1.727 2.475 ( -0.826 1.517 0.000) 1.727 2.732 ( 5.658 -7.751 0.000) 9.596 2.732 ( 7.751 -5.658 0.000) 9.596 3.006 ( 2.815 -4.007 0.000) 4.897 3.006 ( 4.007 -2.815 0.000) 4.897 3.093 ( 5.512 -6.938 0.000) 8.861 3.093 ( 6.938 -5.512 0.000) 8.861 4.936 ( 4.886 -4.911 0.000) 6.928 4.936 ( 4.911 -4.886 0.000) 6.928 6.703 ( -10.925 5.897 -0.000) 12.414 6.703 ( -5.897 10.925 -0.000) 12.414 9.705 ( -5.882 0.207 -0.000) 5.886 9.705 ( -0.207 5.882 -0.000) 5.886 10.112 ( -2.427 1.021 -0.000) 2.633 10.112 ( -1.021 2.427 -0.000) 2.633 10.612 ( -3.597 1.519 0.000) 3.905 10.612 ( -1.519 3.597 -0.000) 3.905 10.992 ( -2.487 -5.113 0.000) 5.685 10.992 ( 5.113 2.487 0.000) 5.685 11.171 ( -0.286 -5.496 0.000) 5.504 11.171 ( 5.496 0.286 0.000) 5.504 11.390 ( 0.644 -0.753 0.000) 0.991 11.390 ( 0.753 -0.644 0.000) 0.991 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( -0.000 -0.000 -16.414) 16.414 2.279 ( -0.000 -0.000 -16.414) 16.414 2.617 ( 0.000 0.000 4.619) 4.619 2.617 ( 0.000 0.000 4.619) 4.619 2.973 ( 0.000 0.000 4.455) 4.455 3.028 ( 0.000 0.000 8.142) 8.142 3.087 ( 0.000 0.000 12.802) 12.802 3.087 ( 0.000 0.000 12.802) 12.802 4.024 ( -0.000 -0.000 -46.210) 46.210 5.628 ( 0.000 0.000 37.889) 37.889 6.813 ( -0.000 -0.000 -6.928) 6.928 6.813 ( -0.000 -0.000 -6.928) 6.928 9.798 ( 0.000 0.000 1.691) 1.691 9.798 ( 0.000 0.000 1.691) 1.691 10.051 ( -0.000 -0.000 -7.536) 7.536 10.099 ( -0.000 -0.000 -5.815) 5.815 10.678 ( -0.000 -0.000 -0.422) 0.422 10.779 ( 0.000 0.000 2.657) 2.657 10.912 ( -0.000 -0.000 -1.539) 1.539 10.912 ( -0.000 -0.000 -1.539) 1.539 11.103 ( 0.000 0.000 0.462) 0.462 11.103 ( 0.000 0.000 0.462) 0.462 11.290 ( -0.000 -0.000 -2.953) 2.953 11.514 ( 0.000 0.000 7.126) 7.126 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( -0.000 -1.298 0.000) 1.298 2.554 ( -0.000 -1.360 0.000) 1.360 2.570 ( -0.000 -7.684 0.000) 7.684 2.666 ( -0.000 -11.853 0.000) 11.853 2.933 ( -0.000 -0.601 0.000) 0.601 2.993 ( -0.000 -4.968 0.000) 4.968 3.033 ( -0.000 -6.425 0.000) 6.425 3.036 ( -0.000 -9.410 0.000) 9.410 4.880 ( -0.000 -1.575 0.000) 1.575 4.894 ( -0.000 -2.965 0.000) 2.965 6.764 ( 0.000 11.129 -0.000) 11.129 6.816 ( 0.000 6.105 -0.000) 6.105 9.704 ( 0.000 7.144 -0.000) 7.144 9.772 ( 0.000 0.960 -0.000) 0.960 10.119 ( 0.000 2.277 -0.000) 2.277 10.143 ( -0.000 -0.204 0.000) 0.204 10.616 ( 0.000 6.734 -0.000) 6.734 10.675 ( 0.000 2.922 -0.000) 2.922 10.920 ( 0.000 0.682 -0.000) 0.682 11.040 ( -0.000 -8.008 0.000) 8.008 11.083 ( 0.000 1.636 -0.000) 1.636 11.182 ( -0.000 -6.822 0.000) 6.822 11.381 ( 0.000 0.023 -0.000) 0.023 11.388 ( -0.000 -0.824 0.000) 0.824 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.87e-04 5.87e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( -0.000 -0.000 -0.000) 0.000 2.480 ( -0.000 -0.000 -0.000) 0.000 2.537 ( -0.000 -0.000 -0.000) 0.000 2.537 ( -0.000 -0.000 -0.000) 0.000 2.935 ( -0.000 -0.000 -1.339) 1.339 2.935 ( 0.000 0.000 1.339) 1.339 2.951 ( -0.000 -0.000 -0.000) 0.000 2.951 ( -0.000 -0.000 -0.000) 0.000 4.867 ( -0.000 -0.000 -43.248) 43.248 4.867 ( 0.000 0.000 43.248) 43.248 6.879 ( -0.000 -0.000 -0.000) 0.000 6.879 ( -0.000 -0.000 -0.000) 0.000 9.781 ( -0.000 -0.000 -0.000) 0.000 9.781 ( -0.000 -0.000 -0.000) 0.000 10.142 ( -0.000 -0.000 -1.596) 1.596 10.142 ( 0.000 0.000 1.596) 1.596 10.714 ( -0.000 -0.000 -3.398) 3.398 10.714 ( 0.000 0.000 3.398) 3.398 10.928 ( -0.000 -0.000 -0.000) 0.000 10.928 ( -0.000 -0.000 -0.000) 0.000 11.098 ( -0.000 -0.000 -0.000) 0.000 11.098 ( -0.000 -0.000 -0.000) 0.000 11.383 ( -0.000 -0.000 -6.484) 6.484 11.383 ( 0.000 0.000 6.484) 6.484 =================== 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 3/19440 10.0 966.855 966.855 706.025 -0.000 0.000 0.000 3/19440 20.0 728.806 728.806 878.219 0.000 0.000 0.000 3/19440 30.0 452.247 452.247 530.849 0.000 0.000 0.000 3/19440 40.0 330.573 330.573 376.029 0.000 0.000 0.000 3/19440 50.0 264.153 264.153 294.990 -0.000 0.000 0.000 3/19440 60.0 220.367 220.367 243.173 -0.000 0.000 0.000 3/19440 70.0 187.809 187.809 205.490 -0.000 0.000 0.000 3/19440 80.0 162.187 162.187 176.275 -0.000 0.000 0.000 3/19440 90.0 141.594 141.594 153.028 -0.000 0.000 0.000 3/19440 100.0 124.911 124.911 134.327 -0.000 0.000 0.000 3/19440 110.0 111.317 111.317 119.170 -0.000 0.000 0.000 3/19440 120.0 100.160 100.160 106.789 -0.000 0.000 0.000 3/19440 130.0 90.923 90.923 96.583 -0.000 0.000 0.000 3/19440 140.0 83.203 83.203 88.086 -0.000 0.000 0.000 3/19440 150.0 76.683 76.683 80.939 -0.000 0.000 0.000 3/19440 160.0 71.122 71.122 74.865 -0.000 0.000 0.000 3/19440 170.0 66.334 66.334 69.653 -0.000 0.000 0.000 3/19440 180.0 62.173 62.173 65.138 -0.000 0.000 0.000 3/19440 190.0 58.527 58.527 61.195 -0.000 0.000 0.000 3/19440 200.0 55.306 55.306 57.723 -0.000 0.000 0.000 3/19440 210.0 52.442 52.442 54.643 -0.000 0.000 0.000 3/19440 220.0 49.877 49.877 51.893 -0.000 0.000 0.000 3/19440 230.0 47.567 47.567 49.423 -0.000 0.000 0.000 3/19440 240.0 45.476 45.476 47.191 -0.000 0.000 0.000 3/19440 250.0 43.572 43.572 45.164 -0.000 0.000 0.000 3/19440 260.0 41.832 41.832 43.316 -0.000 0.000 0.000 3/19440 270.0 40.234 40.234 41.622 -0.000 0.000 0.000 3/19440 280.0 38.762 38.762 40.064 -0.000 0.000 0.000 3/19440 290.0 37.401 37.401 38.626 -0.000 0.000 0.000 3/19440 300.0 36.137 36.137 37.293 -0.000 0.000 0.000 3/19440 310.0 34.962 34.962 36.056 -0.000 0.000 0.000 3/19440 320.0 33.865 33.865 34.902 -0.000 0.000 0.000 3/19440 330.0 32.839 32.839 33.825 -0.000 0.000 0.000 3/19440 340.0 31.877 31.877 32.815 -0.000 0.000 0.000 3/19440 350.0 30.972 30.972 31.868 -0.000 0.000 0.000 3/19440 360.0 30.121 30.121 30.977 -0.000 0.000 0.000 3/19440 370.0 29.317 29.317 30.137 -0.000 0.000 0.000 3/19440 380.0 28.557 28.557 29.343 -0.000 0.000 0.000 3/19440 390.0 27.837 27.837 28.593 -0.000 0.000 0.000 3/19440 400.0 27.155 27.155 27.882 -0.000 0.000 0.000 3/19440 410.0 26.507 26.507 27.207 -0.000 0.000 0.000 3/19440 420.0 25.890 25.890 26.565 -0.000 0.000 0.000 3/19440 430.0 25.302 25.302 25.954 -0.000 0.000 0.000 3/19440 440.0 24.742 24.742 25.372 -0.000 0.000 0.000 3/19440 450.0 24.207 24.207 24.817 -0.000 0.000 0.000 3/19440 460.0 23.696 23.696 24.286 -0.000 0.000 0.000 3/19440 470.0 23.206 23.206 23.779 -0.000 0.000 0.000 3/19440 480.0 22.737 22.737 23.293 -0.000 0.000 0.000 3/19440 490.0 22.288 22.288 22.827 -0.000 0.000 0.000 3/19440 500.0 21.856 21.856 22.380 -0.000 0.000 0.000 3/19440 510.0 21.441 21.441 21.951 -0.000 0.000 0.000 3/19440 520.0 21.043 21.043 21.539 -0.000 0.000 0.000 3/19440 530.0 20.659 20.659 21.143 -0.000 0.000 0.000 3/19440 540.0 20.289 20.289 20.761 -0.000 0.000 0.000 3/19440 550.0 19.933 19.933 20.393 -0.000 0.000 0.000 3/19440 560.0 19.590 19.590 20.038 -0.000 0.000 0.000 3/19440 570.0 19.258 19.258 19.696 -0.000 0.000 0.000 3/19440 580.0 18.938 18.938 19.366 -0.000 0.000 0.000 3/19440 590.0 18.629 18.629 19.047 -0.000 0.000 0.000 3/19440 600.0 18.329 18.329 18.739 -0.000 0.000 0.000 3/19440 610.0 18.040 18.040 18.440 -0.000 0.000 0.000 3/19440 620.0 17.759 17.759 18.151 -0.000 0.000 0.000 3/19440 630.0 17.488 17.488 17.872 -0.000 0.000 0.000 3/19440 640.0 17.225 17.225 17.601 -0.000 0.000 0.000 3/19440 650.0 16.970 16.970 17.338 -0.000 0.000 0.000 3/19440 660.0 16.722 16.722 17.084 -0.000 0.000 0.000 3/19440 670.0 16.482 16.482 16.836 -0.000 0.000 0.000 3/19440 680.0 16.248 16.248 16.596 -0.000 0.000 0.000 3/19440 690.0 16.022 16.022 16.363 -0.000 0.000 0.000 3/19440 700.0 15.801 15.801 16.137 -0.000 0.000 0.000 3/19440 710.0 15.587 15.587 15.917 -0.000 0.000 0.000 3/19440 720.0 15.379 15.379 15.703 -0.000 0.000 0.000 3/19440 730.0 15.176 15.176 15.494 -0.000 0.000 0.000 3/19440 740.0 14.978 14.978 15.292 -0.000 0.000 0.000 3/19440 750.0 14.786 14.786 15.094 -0.000 0.000 0.000 3/19440 760.0 14.599 14.599 14.902 -0.000 0.000 0.000 3/19440 770.0 14.416 14.416 14.714 -0.000 0.000 0.000 3/19440 780.0 14.238 14.238 14.532 -0.000 0.000 0.000 3/19440 790.0 14.065 14.065 14.354 -0.000 0.000 0.000 3/19440 800.0 13.895 13.895 14.180 -0.000 0.000 0.000 3/19440 810.0 13.730 13.730 14.011 -0.000 0.000 0.000 3/19440 820.0 13.569 13.569 13.845 -0.000 0.000 0.000 3/19440 830.0 13.411 13.411 13.684 -0.000 0.000 0.000 3/19440 840.0 13.258 13.258 13.526 -0.000 0.000 0.000 3/19440 850.0 13.107 13.107 13.372 -0.000 0.000 0.000 3/19440 860.0 12.960 12.960 13.221 -0.000 0.000 0.000 3/19440 870.0 12.817 12.817 13.074 -0.000 0.000 0.000 3/19440 880.0 12.676 12.676 12.930 -0.000 0.000 0.000 3/19440 890.0 12.539 12.539 12.790 -0.000 0.000 0.000 3/19440 900.0 12.405 12.405 12.652 -0.000 0.000 0.000 3/19440 910.0 12.273 12.273 12.518 -0.000 0.000 0.000 3/19440 920.0 12.145 12.145 12.386 -0.000 0.000 0.000 3/19440 930.0 12.019 12.019 12.257 -0.000 0.000 0.000 3/19440 940.0 11.895 11.895 12.131 -0.000 0.000 0.000 3/19440 950.0 11.775 11.775 12.007 -0.000 0.000 0.000 3/19440 960.0 11.656 11.656 11.886 -0.000 0.000 0.000 3/19440 970.0 11.540 11.540 11.767 -0.000 0.000 0.000 3/19440 980.0 11.427 11.427 11.651 -0.000 0.000 0.000 3/19440 990.0 11.315 11.315 11.537 -0.000 0.000 0.000 3/19440 1000.0 11.206 11.206 11.425 -0.000 0.000 0.000 3/19440 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:15:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|