----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:44:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 576 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.627576578937615 0.000000000000000 0.000000000000000 b -1.813788289468808 3.141573471533420 0.000000000000000 c 0.000000000000000 0.000000000000000 5.810399749999999 Atomic positions (fractional): *1 S 0.66666666666667 0.33333333333333 0.74995398878872 32.065 2 S 0.33333333333333 0.66666666666667 0.25004601121128 32.065 *3 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.627576578937615 0.000000000000000 0.000000000000000 b -1.813788289468808 3.141573471533420 0.000000000000000 c 0.000000000000000 0.000000000000000 5.810399749999999 Atomic positions (fractional): *1 S 0.66666666666667 0.33333333333333 0.74995398878872 32.065 > 1 2 S 0.33333333333333 0.66666666666667 0.25004601121128 32.065 > 2 *3 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.510306315750460 0.000000000000000 0.000000000000000 b -7.255153157875232 12.566293886133680 0.000000000000000 c 0.000000000000000 0.000000000000000 17.431199249999999 Atomic positions (fractional): *1 S 0.16666666666667 0.08333333333333 0.24998466292957 32.065 > 1 2 S 0.41666666666667 0.08333333333333 0.24998466292957 32.065 > 1 3 S 0.66666666666667 0.08333333333333 0.24998466292957 32.065 > 1 4 S 0.91666666666667 0.08333333333333 0.24998466292957 32.065 > 1 5 S 0.16666666666667 0.33333333333333 0.24998466292957 32.065 > 1 6 S 0.41666666666667 0.33333333333333 0.24998466292957 32.065 > 1 7 S 0.66666666666667 0.33333333333333 0.24998466292957 32.065 > 1 8 S 0.91666666666667 0.33333333333333 0.24998466292957 32.065 > 1 9 S 0.16666666666667 0.58333333333333 0.24998466292957 32.065 > 1 10 S 0.41666666666667 0.58333333333333 0.24998466292957 32.065 > 1 11 S 0.66666666666667 0.58333333333333 0.24998466292957 32.065 > 1 12 S 0.91666666666667 0.58333333333333 0.24998466292957 32.065 > 1 13 S 0.16666666666667 0.83333333333333 0.24998466292957 32.065 > 1 14 S 0.41666666666667 0.83333333333333 0.24998466292957 32.065 > 1 15 S 0.66666666666667 0.83333333333333 0.24998466292957 32.065 > 1 16 S 0.91666666666667 0.83333333333333 0.24998466292957 32.065 > 1 17 S 0.16666666666667 0.08333333333333 0.58331799626291 32.065 > 1 18 S 0.41666666666667 0.08333333333333 0.58331799626291 32.065 > 1 19 S 0.66666666666667 0.08333333333333 0.58331799626291 32.065 > 1 20 S 0.91666666666667 0.08333333333333 0.58331799626291 32.065 > 1 21 S 0.16666666666667 0.33333333333333 0.58331799626291 32.065 > 1 22 S 0.41666666666667 0.33333333333333 0.58331799626291 32.065 > 1 23 S 0.66666666666667 0.33333333333333 0.58331799626291 32.065 > 1 24 S 0.91666666666667 0.33333333333333 0.58331799626291 32.065 > 1 25 S 0.16666666666667 0.58333333333333 0.58331799626291 32.065 > 1 26 S 0.41666666666667 0.58333333333333 0.58331799626291 32.065 > 1 27 S 0.66666666666667 0.58333333333333 0.58331799626291 32.065 > 1 28 S 0.91666666666667 0.58333333333333 0.58331799626291 32.065 > 1 29 S 0.16666666666667 0.83333333333333 0.58331799626291 32.065 > 1 30 S 0.41666666666667 0.83333333333333 0.58331799626291 32.065 > 1 31 S 0.66666666666667 0.83333333333333 0.58331799626291 32.065 > 1 32 S 0.91666666666667 0.83333333333333 0.58331799626291 32.065 > 1 33 S 0.16666666666667 0.08333333333333 0.91665132959624 32.065 > 1 34 S 0.41666666666667 0.08333333333333 0.91665132959624 32.065 > 1 35 S 0.66666666666667 0.08333333333333 0.91665132959624 32.065 > 1 36 S 0.91666666666667 0.08333333333333 0.91665132959624 32.065 > 1 37 S 0.16666666666667 0.33333333333333 0.91665132959624 32.065 > 1 38 S 0.41666666666667 0.33333333333333 0.91665132959624 32.065 > 1 39 S 0.66666666666667 0.33333333333333 0.91665132959624 32.065 > 1 40 S 0.91666666666667 0.33333333333333 0.91665132959624 32.065 > 1 41 S 0.16666666666667 0.58333333333333 0.91665132959624 32.065 > 1 42 S 0.41666666666667 0.58333333333333 0.91665132959624 32.065 > 1 43 S 0.66666666666667 0.58333333333333 0.91665132959624 32.065 > 1 44 S 0.91666666666667 0.58333333333333 0.91665132959624 32.065 > 1 45 S 0.16666666666667 0.83333333333333 0.91665132959624 32.065 > 1 46 S 0.41666666666667 0.83333333333333 0.91665132959624 32.065 > 1 47 S 0.66666666666667 0.83333333333333 0.91665132959624 32.065 > 1 48 S 0.91666666666667 0.83333333333333 0.91665132959624 32.065 > 1 49 S 0.08333333333333 0.16666666666667 0.08334867040376 32.065 > 2 50 S 0.33333333333333 0.16666666666667 0.08334867040376 32.065 > 2 51 S 0.58333333333333 0.16666666666667 0.08334867040376 32.065 > 2 52 S 0.83333333333333 0.16666666666667 0.08334867040376 32.065 > 2 53 S 0.08333333333333 0.41666666666667 0.08334867040376 32.065 > 2 54 S 0.33333333333333 0.41666666666667 0.08334867040376 32.065 > 2 55 S 0.58333333333333 0.41666666666667 0.08334867040376 32.065 > 2 56 S 0.83333333333333 0.41666666666667 0.08334867040376 32.065 > 2 57 S 0.08333333333333 0.66666666666667 0.08334867040376 32.065 > 2 58 S 0.33333333333333 0.66666666666667 0.08334867040376 32.065 > 2 59 S 0.58333333333333 0.66666666666667 0.08334867040376 32.065 > 2 60 S 0.83333333333333 0.66666666666667 0.08334867040376 32.065 > 2 61 S 0.08333333333333 0.91666666666667 0.08334867040376 32.065 > 2 62 S 0.33333333333333 0.91666666666667 0.08334867040376 32.065 > 2 63 S 0.58333333333333 0.91666666666667 0.08334867040376 32.065 > 2 64 S 0.83333333333333 0.91666666666667 0.08334867040376 32.065 > 2 65 S 0.08333333333333 0.16666666666667 0.41668200373709 32.065 > 2 66 S 0.33333333333333 0.16666666666667 0.41668200373709 32.065 > 2 67 S 0.58333333333333 0.16666666666667 0.41668200373709 32.065 > 2 68 S 0.83333333333333 0.16666666666667 0.41668200373709 32.065 > 2 69 S 0.08333333333333 0.41666666666667 0.41668200373709 32.065 > 2 70 S 0.33333333333333 0.41666666666667 0.41668200373709 32.065 > 2 71 S 0.58333333333333 0.41666666666667 0.41668200373709 32.065 > 2 72 S 0.83333333333333 0.41666666666667 0.41668200373709 32.065 > 2 73 S 0.08333333333333 0.66666666666667 0.41668200373709 32.065 > 2 74 S 0.33333333333333 0.66666666666667 0.41668200373709 32.065 > 2 75 S 0.58333333333333 0.66666666666667 0.41668200373709 32.065 > 2 76 S 0.83333333333333 0.66666666666667 0.41668200373709 32.065 > 2 77 S 0.08333333333333 0.91666666666667 0.41668200373709 32.065 > 2 78 S 0.33333333333333 0.91666666666667 0.41668200373709 32.065 > 2 79 S 0.58333333333333 0.91666666666667 0.41668200373709 32.065 > 2 80 S 0.83333333333333 0.91666666666667 0.41668200373709 32.065 > 2 81 S 0.08333333333333 0.16666666666667 0.75001533707043 32.065 > 2 82 S 0.33333333333333 0.16666666666667 0.75001533707043 32.065 > 2 83 S 0.58333333333333 0.16666666666667 0.75001533707043 32.065 > 2 84 S 0.83333333333333 0.16666666666667 0.75001533707043 32.065 > 2 85 S 0.08333333333333 0.41666666666667 0.75001533707043 32.065 > 2 86 S 0.33333333333333 0.41666666666667 0.75001533707043 32.065 > 2 87 S 0.58333333333333 0.41666666666667 0.75001533707043 32.065 > 2 88 S 0.83333333333333 0.41666666666667 0.75001533707043 32.065 > 2 89 S 0.08333333333333 0.66666666666667 0.75001533707043 32.065 > 2 90 S 0.33333333333333 0.66666666666667 0.75001533707043 32.065 > 2 91 S 0.58333333333333 0.66666666666667 0.75001533707043 32.065 > 2 92 S 0.83333333333333 0.66666666666667 0.75001533707043 32.065 > 2 93 S 0.08333333333333 0.91666666666667 0.75001533707043 32.065 > 2 94 S 0.33333333333333 0.91666666666667 0.75001533707043 32.065 > 2 95 S 0.58333333333333 0.91666666666667 0.75001533707043 32.065 > 2 96 S 0.83333333333333 0.91666666666667 0.75001533707043 32.065 > 2 *97 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 3 98 Zr 0.25000000000000 0.00000000000000 0.00000000000000 91.224 > 3 99 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 3 100 Zr 0.75000000000000 0.00000000000000 0.00000000000000 91.224 > 3 101 Zr 0.00000000000000 0.25000000000000 0.00000000000000 91.224 > 3 102 Zr 0.25000000000000 0.25000000000000 0.00000000000000 91.224 > 3 103 Zr 0.50000000000000 0.25000000000000 0.00000000000000 91.224 > 3 104 Zr 0.75000000000000 0.25000000000000 0.00000000000000 91.224 > 3 105 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 3 106 Zr 0.25000000000000 0.50000000000000 0.00000000000000 91.224 > 3 107 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 3 108 Zr 0.75000000000000 0.50000000000000 0.00000000000000 91.224 > 3 109 Zr 0.00000000000000 0.75000000000000 0.00000000000000 91.224 > 3 110 Zr 0.25000000000000 0.75000000000000 0.00000000000000 91.224 > 3 111 Zr 0.50000000000000 0.75000000000000 0.00000000000000 91.224 > 3 112 Zr 0.75000000000000 0.75000000000000 0.00000000000000 91.224 > 3 113 Zr 0.00000000000000 0.00000000000000 0.33333333333333 91.224 > 3 114 Zr 0.25000000000000 0.00000000000000 0.33333333333333 91.224 > 3 115 Zr 0.50000000000000 0.00000000000000 0.33333333333333 91.224 > 3 116 Zr 0.75000000000000 0.00000000000000 0.33333333333333 91.224 > 3 117 Zr 0.00000000000000 0.25000000000000 0.33333333333333 91.224 > 3 118 Zr 0.25000000000000 0.25000000000000 0.33333333333333 91.224 > 3 119 Zr 0.50000000000000 0.25000000000000 0.33333333333333 91.224 > 3 120 Zr 0.75000000000000 0.25000000000000 0.33333333333333 91.224 > 3 121 Zr 0.00000000000000 0.50000000000000 0.33333333333333 91.224 > 3 122 Zr 0.25000000000000 0.50000000000000 0.33333333333333 91.224 > 3 123 Zr 0.50000000000000 0.50000000000000 0.33333333333333 91.224 > 3 124 Zr 0.75000000000000 0.50000000000000 0.33333333333333 91.224 > 3 125 Zr 0.00000000000000 0.75000000000000 0.33333333333333 91.224 > 3 126 Zr 0.25000000000000 0.75000000000000 0.33333333333333 91.224 > 3 127 Zr 0.50000000000000 0.75000000000000 0.33333333333333 91.224 > 3 128 Zr 0.75000000000000 0.75000000000000 0.33333333333333 91.224 > 3 129 Zr 0.00000000000000 0.00000000000000 0.66666666666667 91.224 > 3 130 Zr 0.25000000000000 0.00000000000000 0.66666666666667 91.224 > 3 131 Zr 0.50000000000000 0.00000000000000 0.66666666666667 91.224 > 3 132 Zr 0.75000000000000 0.00000000000000 0.66666666666667 91.224 > 3 133 Zr 0.00000000000000 0.25000000000000 0.66666666666667 91.224 > 3 134 Zr 0.25000000000000 0.25000000000000 0.66666666666667 91.224 > 3 135 Zr 0.50000000000000 0.25000000000000 0.66666666666667 91.224 > 3 136 Zr 0.75000000000000 0.25000000000000 0.66666666666667 91.224 > 3 137 Zr 0.00000000000000 0.50000000000000 0.66666666666667 91.224 > 3 138 Zr 0.25000000000000 0.50000000000000 0.66666666666667 91.224 > 3 139 Zr 0.50000000000000 0.50000000000000 0.66666666666667 91.224 > 3 140 Zr 0.75000000000000 0.50000000000000 0.66666666666667 91.224 > 3 141 Zr 0.00000000000000 0.75000000000000 0.66666666666667 91.224 > 3 142 Zr 0.25000000000000 0.75000000000000 0.66666666666667 91.224 > 3 143 Zr 0.50000000000000 0.75000000000000 0.66666666666667 91.224 > 3 144 Zr 0.75000000000000 0.75000000000000 0.66666666666667 91.224 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.8588190 -0.0000000 0.0000000 0.0000000 14.8588190 0.0000000 0.0000000 0.0000000 6.4001554 -------------------------- Born effective charges -------------------------- 1 S -3.9741088 0.0000000 0.0000000 0.0000000 -3.9741088 0.0000000 0.0000000 0.0000000 -1.0491312 2 S -3.9741088 0.0000000 0.0000000 0.0000000 -3.9741088 0.0000000 0.0000000 0.0000000 -1.0491312 3 Zr 7.9482176 -0.0000000 0.0000000 0.0000000 7.9482176 0.0000000 0.0000000 0.0000000 2.0982624 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 2574/2574 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 178 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (215, 211), data: False |-- (48, 46), data: True |-- (68, 68), data: True |-- (99, 97), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.023 Solver_block: 80 / 80 - Time: 0.252 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.304 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 2574/2574 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 178 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (215, 211), data: False |-- (48, 46), data: True |-- (68, 68), data: True |-- (99, 97), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:44:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:44:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.627576578937615 0.000000000000000 0.000000000000000 b -1.813788289468808 3.141573471533420 0.000000000000000 c 0.000000000000000 0.000000000000000 5.810399749999999 Atomic positions (fractional): 1 S 0.66666666666667 0.33333333333333 0.74995398878872 32.065 2 S 0.33333333333333 0.66666666666667 0.25004601121128 32.065 3 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.510306315750460 0.000000000000000 0.000000000000000 b -7.255153157875232 12.566293886133680 0.000000000000000 c 0.000000000000000 0.000000000000000 17.431199249999999 Atomic positions (fractional): 1 S 0.16666666666667 0.08333333333333 0.24998466292957 32.065 > 1 2 S 0.41666666666667 0.08333333333333 0.24998466292957 32.065 > 1 3 S 0.66666666666667 0.08333333333333 0.24998466292957 32.065 > 1 4 S 0.91666666666667 0.08333333333333 0.24998466292957 32.065 > 1 5 S 0.16666666666667 0.33333333333333 0.24998466292957 32.065 > 1 6 S 0.41666666666667 0.33333333333333 0.24998466292957 32.065 > 1 7 S 0.66666666666667 0.33333333333333 0.24998466292957 32.065 > 1 8 S 0.91666666666667 0.33333333333333 0.24998466292957 32.065 > 1 9 S 0.16666666666667 0.58333333333333 0.24998466292957 32.065 > 1 10 S 0.41666666666667 0.58333333333333 0.24998466292957 32.065 > 1 11 S 0.66666666666667 0.58333333333333 0.24998466292957 32.065 > 1 12 S 0.91666666666667 0.58333333333333 0.24998466292957 32.065 > 1 13 S 0.16666666666667 0.83333333333333 0.24998466292957 32.065 > 1 14 S 0.41666666666667 0.83333333333333 0.24998466292957 32.065 > 1 15 S 0.66666666666667 0.83333333333333 0.24998466292957 32.065 > 1 16 S 0.91666666666667 0.83333333333333 0.24998466292957 32.065 > 1 17 S 0.16666666666667 0.08333333333333 0.58331799626291 32.065 > 1 18 S 0.41666666666667 0.08333333333333 0.58331799626291 32.065 > 1 19 S 0.66666666666667 0.08333333333333 0.58331799626291 32.065 > 1 20 S 0.91666666666667 0.08333333333333 0.58331799626291 32.065 > 1 21 S 0.16666666666667 0.33333333333333 0.58331799626291 32.065 > 1 22 S 0.41666666666667 0.33333333333333 0.58331799626291 32.065 > 1 23 S 0.66666666666667 0.33333333333333 0.58331799626291 32.065 > 1 24 S 0.91666666666667 0.33333333333333 0.58331799626291 32.065 > 1 25 S 0.16666666666667 0.58333333333333 0.58331799626291 32.065 > 1 26 S 0.41666666666667 0.58333333333333 0.58331799626291 32.065 > 1 27 S 0.66666666666667 0.58333333333333 0.58331799626291 32.065 > 1 28 S 0.91666666666667 0.58333333333333 0.58331799626291 32.065 > 1 29 S 0.16666666666667 0.83333333333333 0.58331799626291 32.065 > 1 30 S 0.41666666666667 0.83333333333333 0.58331799626291 32.065 > 1 31 S 0.66666666666667 0.83333333333333 0.58331799626291 32.065 > 1 32 S 0.91666666666667 0.83333333333333 0.58331799626291 32.065 > 1 33 S 0.16666666666667 0.08333333333333 0.91665132959624 32.065 > 1 34 S 0.41666666666667 0.08333333333333 0.91665132959624 32.065 > 1 35 S 0.66666666666667 0.08333333333333 0.91665132959624 32.065 > 1 36 S 0.91666666666667 0.08333333333333 0.91665132959624 32.065 > 1 37 S 0.16666666666667 0.33333333333333 0.91665132959624 32.065 > 1 38 S 0.41666666666667 0.33333333333333 0.91665132959624 32.065 > 1 39 S 0.66666666666667 0.33333333333333 0.91665132959624 32.065 > 1 40 S 0.91666666666667 0.33333333333333 0.91665132959624 32.065 > 1 41 S 0.16666666666667 0.58333333333333 0.91665132959624 32.065 > 1 42 S 0.41666666666667 0.58333333333333 0.91665132959624 32.065 > 1 43 S 0.66666666666667 0.58333333333333 0.91665132959624 32.065 > 1 44 S 0.91666666666667 0.58333333333333 0.91665132959624 32.065 > 1 45 S 0.16666666666667 0.83333333333333 0.91665132959624 32.065 > 1 46 S 0.41666666666667 0.83333333333333 0.91665132959624 32.065 > 1 47 S 0.66666666666667 0.83333333333333 0.91665132959624 32.065 > 1 48 S 0.91666666666667 0.83333333333333 0.91665132959624 32.065 > 1 49 S 0.08333333333333 0.16666666666667 0.08334867040376 32.065 > 49 50 S 0.33333333333333 0.16666666666667 0.08334867040376 32.065 > 49 51 S 0.58333333333333 0.16666666666667 0.08334867040376 32.065 > 49 52 S 0.83333333333333 0.16666666666667 0.08334867040376 32.065 > 49 53 S 0.08333333333333 0.41666666666667 0.08334867040376 32.065 > 49 54 S 0.33333333333333 0.41666666666667 0.08334867040376 32.065 > 49 55 S 0.58333333333333 0.41666666666667 0.08334867040376 32.065 > 49 56 S 0.83333333333333 0.41666666666667 0.08334867040376 32.065 > 49 57 S 0.08333333333333 0.66666666666667 0.08334867040376 32.065 > 49 58 S 0.33333333333333 0.66666666666667 0.08334867040376 32.065 > 49 59 S 0.58333333333333 0.66666666666667 0.08334867040376 32.065 > 49 60 S 0.83333333333333 0.66666666666667 0.08334867040376 32.065 > 49 61 S 0.08333333333333 0.91666666666667 0.08334867040376 32.065 > 49 62 S 0.33333333333333 0.91666666666667 0.08334867040376 32.065 > 49 63 S 0.58333333333333 0.91666666666667 0.08334867040376 32.065 > 49 64 S 0.83333333333333 0.91666666666667 0.08334867040376 32.065 > 49 65 S 0.08333333333333 0.16666666666667 0.41668200373709 32.065 > 49 66 S 0.33333333333333 0.16666666666667 0.41668200373709 32.065 > 49 67 S 0.58333333333333 0.16666666666667 0.41668200373709 32.065 > 49 68 S 0.83333333333333 0.16666666666667 0.41668200373709 32.065 > 49 69 S 0.08333333333333 0.41666666666667 0.41668200373709 32.065 > 49 70 S 0.33333333333333 0.41666666666667 0.41668200373709 32.065 > 49 71 S 0.58333333333333 0.41666666666667 0.41668200373709 32.065 > 49 72 S 0.83333333333333 0.41666666666667 0.41668200373709 32.065 > 49 73 S 0.08333333333333 0.66666666666667 0.41668200373709 32.065 > 49 74 S 0.33333333333333 0.66666666666667 0.41668200373709 32.065 > 49 75 S 0.58333333333333 0.66666666666667 0.41668200373709 32.065 > 49 76 S 0.83333333333333 0.66666666666667 0.41668200373709 32.065 > 49 77 S 0.08333333333333 0.91666666666667 0.41668200373709 32.065 > 49 78 S 0.33333333333333 0.91666666666667 0.41668200373709 32.065 > 49 79 S 0.58333333333333 0.91666666666667 0.41668200373709 32.065 > 49 80 S 0.83333333333333 0.91666666666667 0.41668200373709 32.065 > 49 81 S 0.08333333333333 0.16666666666667 0.75001533707043 32.065 > 49 82 S 0.33333333333333 0.16666666666667 0.75001533707043 32.065 > 49 83 S 0.58333333333333 0.16666666666667 0.75001533707043 32.065 > 49 84 S 0.83333333333333 0.16666666666667 0.75001533707043 32.065 > 49 85 S 0.08333333333333 0.41666666666667 0.75001533707043 32.065 > 49 86 S 0.33333333333333 0.41666666666667 0.75001533707043 32.065 > 49 87 S 0.58333333333333 0.41666666666667 0.75001533707043 32.065 > 49 88 S 0.83333333333333 0.41666666666667 0.75001533707043 32.065 > 49 89 S 0.08333333333333 0.66666666666667 0.75001533707043 32.065 > 49 90 S 0.33333333333333 0.66666666666667 0.75001533707043 32.065 > 49 91 S 0.58333333333333 0.66666666666667 0.75001533707043 32.065 > 49 92 S 0.83333333333333 0.66666666666667 0.75001533707043 32.065 > 49 93 S 0.08333333333333 0.91666666666667 0.75001533707043 32.065 > 49 94 S 0.33333333333333 0.91666666666667 0.75001533707043 32.065 > 49 95 S 0.58333333333333 0.91666666666667 0.75001533707043 32.065 > 49 96 S 0.83333333333333 0.91666666666667 0.75001533707043 32.065 > 49 97 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 97 98 Zr 0.25000000000000 0.00000000000000 0.00000000000000 91.224 > 97 99 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 97 100 Zr 0.75000000000000 0.00000000000000 0.00000000000000 91.224 > 97 101 Zr 0.00000000000000 0.25000000000000 0.00000000000000 91.224 > 97 102 Zr 0.25000000000000 0.25000000000000 0.00000000000000 91.224 > 97 103 Zr 0.50000000000000 0.25000000000000 0.00000000000000 91.224 > 97 104 Zr 0.75000000000000 0.25000000000000 0.00000000000000 91.224 > 97 105 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 97 106 Zr 0.25000000000000 0.50000000000000 0.00000000000000 91.224 > 97 107 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 97 108 Zr 0.75000000000000 0.50000000000000 0.00000000000000 91.224 > 97 109 Zr 0.00000000000000 0.75000000000000 0.00000000000000 91.224 > 97 110 Zr 0.25000000000000 0.75000000000000 0.00000000000000 91.224 > 97 111 Zr 0.50000000000000 0.75000000000000 0.00000000000000 91.224 > 97 112 Zr 0.75000000000000 0.75000000000000 0.00000000000000 91.224 > 97 113 Zr 0.00000000000000 0.00000000000000 0.33333333333333 91.224 > 97 114 Zr 0.25000000000000 0.00000000000000 0.33333333333333 91.224 > 97 115 Zr 0.50000000000000 0.00000000000000 0.33333333333333 91.224 > 97 116 Zr 0.75000000000000 0.00000000000000 0.33333333333333 91.224 > 97 117 Zr 0.00000000000000 0.25000000000000 0.33333333333333 91.224 > 97 118 Zr 0.25000000000000 0.25000000000000 0.33333333333333 91.224 > 97 119 Zr 0.50000000000000 0.25000000000000 0.33333333333333 91.224 > 97 120 Zr 0.75000000000000 0.25000000000000 0.33333333333333 91.224 > 97 121 Zr 0.00000000000000 0.50000000000000 0.33333333333333 91.224 > 97 122 Zr 0.25000000000000 0.50000000000000 0.33333333333333 91.224 > 97 123 Zr 0.50000000000000 0.50000000000000 0.33333333333333 91.224 > 97 124 Zr 0.75000000000000 0.50000000000000 0.33333333333333 91.224 > 97 125 Zr 0.00000000000000 0.75000000000000 0.33333333333333 91.224 > 97 126 Zr 0.25000000000000 0.75000000000000 0.33333333333333 91.224 > 97 127 Zr 0.50000000000000 0.75000000000000 0.33333333333333 91.224 > 97 128 Zr 0.75000000000000 0.75000000000000 0.33333333333333 91.224 > 97 129 Zr 0.00000000000000 0.00000000000000 0.66666666666667 91.224 > 97 130 Zr 0.25000000000000 0.00000000000000 0.66666666666667 91.224 > 97 131 Zr 0.50000000000000 0.00000000000000 0.66666666666667 91.224 > 97 132 Zr 0.75000000000000 0.00000000000000 0.66666666666667 91.224 > 97 133 Zr 0.00000000000000 0.25000000000000 0.66666666666667 91.224 > 97 134 Zr 0.25000000000000 0.25000000000000 0.66666666666667 91.224 > 97 135 Zr 0.50000000000000 0.25000000000000 0.66666666666667 91.224 > 97 136 Zr 0.75000000000000 0.25000000000000 0.66666666666667 91.224 > 97 137 Zr 0.00000000000000 0.50000000000000 0.66666666666667 91.224 > 97 138 Zr 0.25000000000000 0.50000000000000 0.66666666666667 91.224 > 97 139 Zr 0.50000000000000 0.50000000000000 0.66666666666667 91.224 > 97 140 Zr 0.75000000000000 0.50000000000000 0.66666666666667 91.224 > 97 141 Zr 0.00000000000000 0.75000000000000 0.66666666666667 91.224 > 97 142 Zr 0.25000000000000 0.75000000000000 0.66666666666667 91.224 > 97 143 Zr 0.50000000000000 0.75000000000000 0.66666666666667 91.224 > 97 144 Zr 0.75000000000000 0.75000000000000 0.66666666666667 91.224 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.8588190 -0.0000000 0.0000000 0.0000000 14.8588190 0.0000000 0.0000000 0.0000000 6.4001554 -------------------------- Born effective charges -------------------------- 1 S -3.9741088 0.0000000 0.0000000 0.0000000 -3.9741088 0.0000000 0.0000000 0.0000000 -1.0491312 2 S -3.9741088 0.0000000 0.0000000 0.0000000 -3.9741088 0.0000000 0.0000000 0.0000000 -1.0491312 3 Zr 7.9482176 -0.0000000 0.0000000 0.0000000 7.9482176 0.0000000 0.0000000 0.0000000 2.0982624 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:44:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:44:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.627576578937615 0.000000000000000 0.000000000000000 b -1.813788289468808 3.141573471533420 0.000000000000000 c 0.000000000000000 0.000000000000000 5.810399749999999 Atomic positions (fractional): 1 S 0.66666666666667 0.33333333333333 0.74995398878872 32.065 2 S 0.33333333333333 0.66666666666667 0.25004601121128 32.065 3 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.510306315750460 0.000000000000000 0.000000000000000 b -7.255153157875232 12.566293886133680 0.000000000000000 c 0.000000000000000 0.000000000000000 17.431199249999999 Atomic positions (fractional): 1 S 0.16666666666667 0.08333333333333 0.24998466292957 32.065 > 1 2 S 0.41666666666667 0.08333333333333 0.24998466292957 32.065 > 1 3 S 0.66666666666667 0.08333333333333 0.24998466292957 32.065 > 1 4 S 0.91666666666667 0.08333333333333 0.24998466292957 32.065 > 1 5 S 0.16666666666667 0.33333333333333 0.24998466292957 32.065 > 1 6 S 0.41666666666667 0.33333333333333 0.24998466292957 32.065 > 1 7 S 0.66666666666667 0.33333333333333 0.24998466292957 32.065 > 1 8 S 0.91666666666667 0.33333333333333 0.24998466292957 32.065 > 1 9 S 0.16666666666667 0.58333333333333 0.24998466292957 32.065 > 1 10 S 0.41666666666667 0.58333333333333 0.24998466292957 32.065 > 1 11 S 0.66666666666667 0.58333333333333 0.24998466292957 32.065 > 1 12 S 0.91666666666667 0.58333333333333 0.24998466292957 32.065 > 1 13 S 0.16666666666667 0.83333333333333 0.24998466292957 32.065 > 1 14 S 0.41666666666667 0.83333333333333 0.24998466292957 32.065 > 1 15 S 0.66666666666667 0.83333333333333 0.24998466292957 32.065 > 1 16 S 0.91666666666667 0.83333333333333 0.24998466292957 32.065 > 1 17 S 0.16666666666667 0.08333333333333 0.58331799626291 32.065 > 1 18 S 0.41666666666667 0.08333333333333 0.58331799626291 32.065 > 1 19 S 0.66666666666667 0.08333333333333 0.58331799626291 32.065 > 1 20 S 0.91666666666667 0.08333333333333 0.58331799626291 32.065 > 1 21 S 0.16666666666667 0.33333333333333 0.58331799626291 32.065 > 1 22 S 0.41666666666667 0.33333333333333 0.58331799626291 32.065 > 1 23 S 0.66666666666667 0.33333333333333 0.58331799626291 32.065 > 1 24 S 0.91666666666667 0.33333333333333 0.58331799626291 32.065 > 1 25 S 0.16666666666667 0.58333333333333 0.58331799626291 32.065 > 1 26 S 0.41666666666667 0.58333333333333 0.58331799626291 32.065 > 1 27 S 0.66666666666667 0.58333333333333 0.58331799626291 32.065 > 1 28 S 0.91666666666667 0.58333333333333 0.58331799626291 32.065 > 1 29 S 0.16666666666667 0.83333333333333 0.58331799626291 32.065 > 1 30 S 0.41666666666667 0.83333333333333 0.58331799626291 32.065 > 1 31 S 0.66666666666667 0.83333333333333 0.58331799626291 32.065 > 1 32 S 0.91666666666667 0.83333333333333 0.58331799626291 32.065 > 1 33 S 0.16666666666667 0.08333333333333 0.91665132959624 32.065 > 1 34 S 0.41666666666667 0.08333333333333 0.91665132959624 32.065 > 1 35 S 0.66666666666667 0.08333333333333 0.91665132959624 32.065 > 1 36 S 0.91666666666667 0.08333333333333 0.91665132959624 32.065 > 1 37 S 0.16666666666667 0.33333333333333 0.91665132959624 32.065 > 1 38 S 0.41666666666667 0.33333333333333 0.91665132959624 32.065 > 1 39 S 0.66666666666667 0.33333333333333 0.91665132959624 32.065 > 1 40 S 0.91666666666667 0.33333333333333 0.91665132959624 32.065 > 1 41 S 0.16666666666667 0.58333333333333 0.91665132959624 32.065 > 1 42 S 0.41666666666667 0.58333333333333 0.91665132959624 32.065 > 1 43 S 0.66666666666667 0.58333333333333 0.91665132959624 32.065 > 1 44 S 0.91666666666667 0.58333333333333 0.91665132959624 32.065 > 1 45 S 0.16666666666667 0.83333333333333 0.91665132959624 32.065 > 1 46 S 0.41666666666667 0.83333333333333 0.91665132959624 32.065 > 1 47 S 0.66666666666667 0.83333333333333 0.91665132959624 32.065 > 1 48 S 0.91666666666667 0.83333333333333 0.91665132959624 32.065 > 1 49 S 0.08333333333333 0.16666666666667 0.08334867040376 32.065 > 49 50 S 0.33333333333333 0.16666666666667 0.08334867040376 32.065 > 49 51 S 0.58333333333333 0.16666666666667 0.08334867040376 32.065 > 49 52 S 0.83333333333333 0.16666666666667 0.08334867040376 32.065 > 49 53 S 0.08333333333333 0.41666666666667 0.08334867040376 32.065 > 49 54 S 0.33333333333333 0.41666666666667 0.08334867040376 32.065 > 49 55 S 0.58333333333333 0.41666666666667 0.08334867040376 32.065 > 49 56 S 0.83333333333333 0.41666666666667 0.08334867040376 32.065 > 49 57 S 0.08333333333333 0.66666666666667 0.08334867040376 32.065 > 49 58 S 0.33333333333333 0.66666666666667 0.08334867040376 32.065 > 49 59 S 0.58333333333333 0.66666666666667 0.08334867040376 32.065 > 49 60 S 0.83333333333333 0.66666666666667 0.08334867040376 32.065 > 49 61 S 0.08333333333333 0.91666666666667 0.08334867040376 32.065 > 49 62 S 0.33333333333333 0.91666666666667 0.08334867040376 32.065 > 49 63 S 0.58333333333333 0.91666666666667 0.08334867040376 32.065 > 49 64 S 0.83333333333333 0.91666666666667 0.08334867040376 32.065 > 49 65 S 0.08333333333333 0.16666666666667 0.41668200373709 32.065 > 49 66 S 0.33333333333333 0.16666666666667 0.41668200373709 32.065 > 49 67 S 0.58333333333333 0.16666666666667 0.41668200373709 32.065 > 49 68 S 0.83333333333333 0.16666666666667 0.41668200373709 32.065 > 49 69 S 0.08333333333333 0.41666666666667 0.41668200373709 32.065 > 49 70 S 0.33333333333333 0.41666666666667 0.41668200373709 32.065 > 49 71 S 0.58333333333333 0.41666666666667 0.41668200373709 32.065 > 49 72 S 0.83333333333333 0.41666666666667 0.41668200373709 32.065 > 49 73 S 0.08333333333333 0.66666666666667 0.41668200373709 32.065 > 49 74 S 0.33333333333333 0.66666666666667 0.41668200373709 32.065 > 49 75 S 0.58333333333333 0.66666666666667 0.41668200373709 32.065 > 49 76 S 0.83333333333333 0.66666666666667 0.41668200373709 32.065 > 49 77 S 0.08333333333333 0.91666666666667 0.41668200373709 32.065 > 49 78 S 0.33333333333333 0.91666666666667 0.41668200373709 32.065 > 49 79 S 0.58333333333333 0.91666666666667 0.41668200373709 32.065 > 49 80 S 0.83333333333333 0.91666666666667 0.41668200373709 32.065 > 49 81 S 0.08333333333333 0.16666666666667 0.75001533707043 32.065 > 49 82 S 0.33333333333333 0.16666666666667 0.75001533707043 32.065 > 49 83 S 0.58333333333333 0.16666666666667 0.75001533707043 32.065 > 49 84 S 0.83333333333333 0.16666666666667 0.75001533707043 32.065 > 49 85 S 0.08333333333333 0.41666666666667 0.75001533707043 32.065 > 49 86 S 0.33333333333333 0.41666666666667 0.75001533707043 32.065 > 49 87 S 0.58333333333333 0.41666666666667 0.75001533707043 32.065 > 49 88 S 0.83333333333333 0.41666666666667 0.75001533707043 32.065 > 49 89 S 0.08333333333333 0.66666666666667 0.75001533707043 32.065 > 49 90 S 0.33333333333333 0.66666666666667 0.75001533707043 32.065 > 49 91 S 0.58333333333333 0.66666666666667 0.75001533707043 32.065 > 49 92 S 0.83333333333333 0.66666666666667 0.75001533707043 32.065 > 49 93 S 0.08333333333333 0.91666666666667 0.75001533707043 32.065 > 49 94 S 0.33333333333333 0.91666666666667 0.75001533707043 32.065 > 49 95 S 0.58333333333333 0.91666666666667 0.75001533707043 32.065 > 49 96 S 0.83333333333333 0.91666666666667 0.75001533707043 32.065 > 49 97 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 97 98 Zr 0.25000000000000 0.00000000000000 0.00000000000000 91.224 > 97 99 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 97 100 Zr 0.75000000000000 0.00000000000000 0.00000000000000 91.224 > 97 101 Zr 0.00000000000000 0.25000000000000 0.00000000000000 91.224 > 97 102 Zr 0.25000000000000 0.25000000000000 0.00000000000000 91.224 > 97 103 Zr 0.50000000000000 0.25000000000000 0.00000000000000 91.224 > 97 104 Zr 0.75000000000000 0.25000000000000 0.00000000000000 91.224 > 97 105 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 97 106 Zr 0.25000000000000 0.50000000000000 0.00000000000000 91.224 > 97 107 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 97 108 Zr 0.75000000000000 0.50000000000000 0.00000000000000 91.224 > 97 109 Zr 0.00000000000000 0.75000000000000 0.00000000000000 91.224 > 97 110 Zr 0.25000000000000 0.75000000000000 0.00000000000000 91.224 > 97 111 Zr 0.50000000000000 0.75000000000000 0.00000000000000 91.224 > 97 112 Zr 0.75000000000000 0.75000000000000 0.00000000000000 91.224 > 97 113 Zr 0.00000000000000 0.00000000000000 0.33333333333333 91.224 > 97 114 Zr 0.25000000000000 0.00000000000000 0.33333333333333 91.224 > 97 115 Zr 0.50000000000000 0.00000000000000 0.33333333333333 91.224 > 97 116 Zr 0.75000000000000 0.00000000000000 0.33333333333333 91.224 > 97 117 Zr 0.00000000000000 0.25000000000000 0.33333333333333 91.224 > 97 118 Zr 0.25000000000000 0.25000000000000 0.33333333333333 91.224 > 97 119 Zr 0.50000000000000 0.25000000000000 0.33333333333333 91.224 > 97 120 Zr 0.75000000000000 0.25000000000000 0.33333333333333 91.224 > 97 121 Zr 0.00000000000000 0.50000000000000 0.33333333333333 91.224 > 97 122 Zr 0.25000000000000 0.50000000000000 0.33333333333333 91.224 > 97 123 Zr 0.50000000000000 0.50000000000000 0.33333333333333 91.224 > 97 124 Zr 0.75000000000000 0.50000000000000 0.33333333333333 91.224 > 97 125 Zr 0.00000000000000 0.75000000000000 0.33333333333333 91.224 > 97 126 Zr 0.25000000000000 0.75000000000000 0.33333333333333 91.224 > 97 127 Zr 0.50000000000000 0.75000000000000 0.33333333333333 91.224 > 97 128 Zr 0.75000000000000 0.75000000000000 0.33333333333333 91.224 > 97 129 Zr 0.00000000000000 0.00000000000000 0.66666666666667 91.224 > 97 130 Zr 0.25000000000000 0.00000000000000 0.66666666666667 91.224 > 97 131 Zr 0.50000000000000 0.00000000000000 0.66666666666667 91.224 > 97 132 Zr 0.75000000000000 0.00000000000000 0.66666666666667 91.224 > 97 133 Zr 0.00000000000000 0.25000000000000 0.66666666666667 91.224 > 97 134 Zr 0.25000000000000 0.25000000000000 0.66666666666667 91.224 > 97 135 Zr 0.50000000000000 0.25000000000000 0.66666666666667 91.224 > 97 136 Zr 0.75000000000000 0.25000000000000 0.66666666666667 91.224 > 97 137 Zr 0.00000000000000 0.50000000000000 0.66666666666667 91.224 > 97 138 Zr 0.25000000000000 0.50000000000000 0.66666666666667 91.224 > 97 139 Zr 0.50000000000000 0.50000000000000 0.66666666666667 91.224 > 97 140 Zr 0.75000000000000 0.50000000000000 0.66666666666667 91.224 > 97 141 Zr 0.00000000000000 0.75000000000000 0.66666666666667 91.224 > 97 142 Zr 0.25000000000000 0.75000000000000 0.66666666666667 91.224 > 97 143 Zr 0.50000000000000 0.75000000000000 0.66666666666667 91.224 > 97 144 Zr 0.75000000000000 0.75000000000000 0.66666666666667 91.224 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.8588190 -0.0000000 0.0000000 0.0000000 14.8588190 0.0000000 0.0000000 0.0000000 6.4001554 -------------------------- Born effective charges -------------------------- 1 S -3.9741088 0.0000000 0.0000000 0.0000000 -3.9741088 0.0000000 0.0000000 0.0000000 -1.0491312 2 S -3.9741088 0.0000000 0.0000000 0.0000000 -3.9741088 0.0000000 0.0000000 0.0000000 -1.0491312 3 Zr 7.9482176 -0.0000000 0.0000000 0.0000000 7.9482176 0.0000000 0.0000000 0.0000000 2.0982624 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) 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 ... [ 16 16 9 ] 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: 1.03, Number of G-points: 311, Lambda: 0.37 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/234) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 234 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 4.754 ( 0.000 0.000 0.000) 0.000 4.754 ( 0.000 0.000 0.000) 0.000 7.527 ( 0.000 0.000 0.000) 0.000 7.527 ( 0.000 0.000 0.000) 0.000 9.427 ( 0.000 0.000 0.000) 0.000 9.701 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/234) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 17.172 9.914 -0.550) 19.836 0.815 ( 33.591 19.394 3.106) 38.912 1.280 ( 53.793 31.057 -1.876) 62.143 4.827 ( 6.327 3.653 0.359) 7.315 7.495 ( -2.671 -1.542 -0.288) 3.098 7.531 ( 0.381 0.220 -0.012) 0.440 9.404 ( -1.958 -1.130 -0.023) 2.261 9.640 ( -5.399 -3.117 -8.812) 10.794 9.905 ( 0.540 0.312 8.710) 8.732 ======================= Grid point 2 (3/234) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 15.358 8.867 -2.185) 17.868 1.512 ( 26.766 15.453 2.173) 30.983 2.435 ( 46.208 26.678 -0.975) 53.366 5.034 ( 11.191 6.461 0.719) 12.942 7.412 ( -4.322 -2.495 -0.555) 5.021 7.542 ( 0.468 0.270 -1.149) 1.270 9.343 ( -3.366 -1.943 -0.193) 3.892 9.456 ( -10.182 -5.879 -8.463) 14.486 9.929 ( 1.633 0.943 9.606) 9.789 ======================= Grid point 3 (4/234) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 13.665 7.889 -3.446) 16.150 2.044 ( 19.814 11.440 1.274) 22.915 3.389 ( 36.808 21.251 -0.048) 42.502 5.304 ( 11.278 6.511 0.969) 13.058 7.316 ( -3.539 -2.043 -0.854) 4.175 7.548 ( -0.044 -0.026 -1.640) 1.641 9.158 ( -13.380 -7.725 -5.399) 16.366 9.287 ( -3.213 -1.855 -0.162) 3.714 9.980 ( 2.791 1.612 7.585) 8.241 ======================= Grid point 4 (5/234) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 12.530 7.234 -2.673) 14.713 2.441 ( 15.222 8.789 0.908) 17.601 4.136 ( 28.554 16.486 0.645) 32.978 5.513 ( 6.503 3.754 0.710) 7.542 7.266 ( -0.756 -0.437 -1.000) 1.328 7.541 ( -0.402 -0.232 -0.414) 0.622 8.835 ( -14.049 -8.111 -3.339) 16.563 9.233 ( -1.607 -0.928 0.639) 1.963 10.048 ( 2.694 1.555 4.605) 5.557 ======================= Grid point 5 (6/234) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 10.696 6.175 -0.474) 12.360 2.758 ( 12.543 7.242 0.969) 14.516 4.718 ( 22.369 12.915 0.993) 25.849 5.611 ( 2.644 1.526 -0.137) 3.056 7.265 ( 0.125 0.072 -0.756) 0.770 7.538 ( 0.340 0.196 1.118) 1.185 8.540 ( -11.211 -6.473 -1.760) 13.064 9.216 ( 0.326 0.188 0.891) 0.967 10.083 ( -0.057 -0.033 2.003) 2.004 ======================= Grid point 6 (7/234) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 6.714 3.876 0.996) 7.816 3.018 ( 9.888 5.709 0.927) 11.456 5.165 ( 16.436 9.489 0.989) 19.004 5.665 ( 2.453 1.416 -0.751) 2.930 7.249 ( -1.796 -1.037 -0.405) 2.113 7.566 ( 2.221 1.283 1.821) 3.146 8.330 ( -7.108 -4.104 -1.009) 8.269 9.256 ( 3.353 1.936 0.759) 3.945 10.029 ( -4.806 -2.775 0.588) 5.581 ======================= Grid point 7 (8/234) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 2.372 1.370 0.942) 2.896 3.200 ( 5.699 3.290 0.533) 6.602 5.460 ( 8.891 5.133 0.654) 10.288 5.726 ( 2.567 1.482 -0.591) 3.023 7.191 ( -2.662 -1.537 -0.180) 3.079 7.633 ( 3.129 1.807 1.492) 3.909 8.206 ( -3.782 -2.184 -0.709) 4.424 9.376 ( 6.892 3.979 0.365) 7.967 9.869 ( -8.572 -4.949 0.130) 9.899 ======================= Grid point 8 (9/234) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.760 ( 0.000 0.000 -0.000) 0.000 7.155 ( 0.000 0.000 0.000) 0.000 7.677 ( 0.000 0.000 -0.000) 0.000 8.160 ( 0.000 0.000 -0.000) 0.000 9.509 ( 0.000 0.000 0.000) 0.000 9.715 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 18 (10/234) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 8.946 15.496 0.000) 17.893 1.364 ( 17.360 30.069 0.000) 34.721 2.129 ( 27.528 47.680 0.000) 55.056 4.982 ( 6.749 11.690 0.000) 13.499 7.440 ( -2.249 -3.895 0.000) 4.498 7.537 ( 0.193 0.334 0.000) 0.386 9.362 ( -1.669 -2.890 0.000) 3.337 9.529 ( -4.739 -8.208 0.000) 9.478 9.901 ( -0.151 -0.261 0.000) 0.302 ======================= Grid point 19 (11/234) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 11.231 11.441 -1.718) 16.124 1.916 ( 15.525 22.658 0.813) 27.479 3.051 ( 31.189 33.111 -0.182) 45.487 5.267 ( 8.795 16.627 0.509) 18.817 7.350 ( -3.418 -3.646 -0.413) 5.015 7.544 ( 0.333 -0.068 -0.924) 0.985 9.286 ( -6.258 -4.251 -1.552) 7.723 9.323 ( -6.705 -6.995 -2.694) 10.057 9.908 ( 2.886 -2.680 5.200) 6.523 ======================= Grid point 20 (12/234) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 11.453 9.363 -2.420) 14.990 2.352 ( 11.774 18.513 0.680) 21.950 3.840 ( 27.666 23.515 0.351) 36.311 5.566 ( 3.741 19.429 0.764) 19.801 7.270 ( -1.653 -2.578 -0.802) 3.166 7.542 ( -0.177 -0.524 -0.830) 0.997 9.007 ( -14.139 -7.278 -3.683) 16.323 9.243 ( -1.496 -2.553 0.300) 2.975 9.948 ( 5.736 -4.665 4.946) 8.895 ======================= Grid point 21 (13/234) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 10.793 7.815 -1.177) 13.377 2.706 ( 8.909 17.528 0.706) 19.674 4.479 ( 22.809 18.016 0.796) 29.077 5.756 ( -4.362 19.911 0.365) 20.387 7.247 ( 0.976 -1.483 -0.850) 1.968 7.531 ( -0.056 -0.913 0.410) 1.002 8.698 ( -13.703 -5.326 -2.278) 14.877 9.209 ( -0.072 -1.398 0.623) 1.532 9.999 ( 5.810 -6.126 2.884) 8.922 ======================= Grid point 22 (14/234) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 8.403 5.229 0.486) 9.909 3.013 ( 5.985 18.373 0.831) 19.341 4.989 ( 17.640 14.314 0.950) 22.737 5.837 ( -8.312 19.948 -0.433) 21.615 7.249 ( 0.290 -1.608 -0.488) 1.706 7.533 ( 1.648 -0.794 1.431) 2.323 8.448 ( -10.505 -2.533 -1.297) 10.884 9.219 ( 2.222 0.211 0.715) 2.343 10.004 ( 2.062 -7.411 1.148) 7.778 ======================= Grid point 23 (15/234) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 4.446 2.009 1.022) 4.985 3.267 ( 1.279 19.138 0.693) 19.194 5.360 ( 11.111 9.784 0.802) 14.826 5.889 ( -8.287 19.711 -0.735) 21.395 7.215 ( -1.912 -2.060 -0.180) 2.816 7.578 ( 3.940 -0.239 1.662) 4.283 8.285 ( -6.979 -0.274 -0.912) 7.044 9.298 ( 5.651 2.395 0.501) 6.158 9.912 ( -3.527 -8.373 0.340) 9.092 ======================= Grid point 24 (16/234) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 1.332 -0.075 0.465) 1.413 3.418 ( -5.629 17.877 0.258) 18.744 5.555 ( 3.294 4.221 0.332) 5.364 5.935 ( -8.843 18.276 -0.333) 20.306 7.164 ( -1.448 -0.993 -0.042) 1.757 7.642 ( 3.254 -1.090 0.816) 3.528 8.198 ( -3.681 1.635 -0.455) 4.054 9.452 ( 7.450 3.518 0.154) 8.241 9.737 ( -5.792 -7.801 0.080) 9.716 ======================= Grid point 35 (17/234) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 7.348 12.727 0.000) 14.696 2.354 ( 12.093 20.946 0.000) 24.187 3.707 ( 18.591 32.201 0.000) 37.182 5.652 ( 11.824 20.480 0.000) 23.649 7.272 ( -2.211 -3.829 0.000) 4.421 7.540 ( -0.220 -0.381 0.000) 0.440 9.119 ( -6.372 -11.036 0.000) 12.743 9.235 ( -1.768 -3.062 0.000) 3.536 9.849 ( -1.511 -2.617 0.000) 3.022 ======================= Grid point 36 (18/234) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 8.620 10.433 -0.634) 13.548 2.750 ( 9.863 21.138 0.225) 23.327 4.317 ( 19.412 24.296 0.329) 31.100 6.019 ( 3.547 24.036 0.384) 24.300 7.214 ( -0.205 -2.855 -0.481) 2.903 7.524 ( -0.563 -1.380 0.000) 1.491 8.878 ( -11.400 -5.522 -1.574) 12.765 9.189 ( -0.151 -2.612 0.185) 2.623 9.820 ( 3.975 -7.295 1.930) 8.529 ======================= Grid point 37 (19/234) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 7.817 7.401 0.059) 10.765 3.122 ( 7.368 23.758 0.390) 24.877 4.852 ( 17.225 19.200 0.636) 25.802 6.232 ( -7.023 25.584 0.127) 26.531 7.208 ( 1.897 -2.265 -0.485) 2.994 7.501 ( 0.250 -2.125 0.689) 2.248 8.638 ( -12.515 -0.419 -1.404) 12.601 9.183 ( 1.591 -0.944 0.280) 1.871 9.829 ( 6.449 -10.235 1.518) 12.192 ======================= Grid point 38 (20/234) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 5.221 3.461 0.699) 6.303 3.470 ( 3.405 26.704 0.479) 26.925 5.276 ( 12.277 13.994 0.711) 18.629 6.318 ( -11.710 25.858 -0.474) 28.390 7.210 ( 0.280 -2.099 -0.090) 2.119 7.504 ( 2.844 -2.067 1.228) 3.724 8.450 ( -10.693 3.049 -1.135) 11.177 9.232 ( 4.109 1.260 0.360) 4.313 9.814 ( 3.506 -11.024 0.744) 11.592 ======================= Grid point 39 (21/234) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 2.411 0.251 0.594) 2.496 3.744 ( -3.877 27.596 0.328) 27.869 5.537 ( 5.492 7.555 0.491) 9.353 6.361 ( -12.681 25.148 -0.536) 28.169 7.178 ( -1.369 -1.364 0.083) 1.934 7.553 ( 4.670 -2.366 1.106) 5.351 8.330 ( -7.988 5.243 -0.847) 9.593 9.353 ( 7.312 2.984 0.234) 7.901 9.720 ( -1.970 -10.444 0.296) 10.633 ======================= Grid point 40 (22/234) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 0.701 -1.214 -0.000) 1.402 3.853 ( -13.941 24.147 -0.000) 27.883 5.620 ( -1.277 2.213 -0.000) 2.555 6.378 ( -13.824 23.943 0.000) 27.647 7.156 ( -0.109 0.189 -0.000) 0.219 7.587 ( 2.484 -4.302 0.000) 4.968 8.285 ( -4.351 7.535 0.000) 8.701 9.496 ( 0.265 -0.459 -0.000) 0.529 9.585 ( 3.542 -6.135 0.000) 7.084 ======================= Grid point 53 (23/234) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 5.476 9.485 0.000) 10.952 3.184 ( 12.890 22.326 0.000) 25.780 4.795 ( 13.475 23.339 0.000) 26.950 6.447 ( 10.093 17.482 0.000) 20.186 7.169 ( -0.744 -1.288 0.000) 1.488 7.487 ( -1.238 -2.145 0.000) 2.477 8.780 ( -2.725 -4.720 0.000) 5.450 9.155 ( -0.192 -0.332 0.000) 0.384 9.690 ( -3.029 -5.246 0.000) 6.058 ======================= Grid point 54 (24/234) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 4.260 5.102 0.233) 6.650 3.630 ( 10.097 26.783 0.125) 28.623 5.222 ( 11.778 17.340 0.308) 20.964 6.689 ( -2.444 18.714 -0.058) 18.873 7.167 ( 1.745 -1.614 -0.054) 2.378 7.452 ( 0.245 -2.472 0.428) 2.521 8.678 ( -8.611 3.961 -0.759) 9.508 9.185 ( 2.784 1.472 0.029) 3.150 9.621 ( 3.576 -9.884 0.685) 10.534 ======================= Grid point 55 (25/234) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 2.336 1.045 0.383) 2.588 4.042 ( 3.968 30.018 0.129) 30.279 5.519 ( 6.533 9.650 0.405) 11.660 6.774 ( -7.956 18.424 -0.393) 20.073 7.176 ( 0.469 -1.157 0.214) 1.266 7.454 ( 3.009 -2.947 0.734) 4.275 8.574 ( -10.704 9.177 -0.990) 14.135 9.273 ( 4.931 2.633 0.177) 5.593 9.592 ( 3.924 -10.486 0.535) 11.209 ======================= Grid point 56 (26/234) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 1.174 -1.117 0.178) 1.630 4.317 ( -7.635 28.903 0.041) 29.894 5.642 ( 1.454 2.525 0.197) 2.920 6.802 ( -9.496 17.707 -0.233) 20.094 7.165 ( -0.566 -0.010 0.142) 0.583 7.483 ( 3.945 -4.555 0.398) 6.039 8.505 ( -9.263 12.210 -0.493) 15.334 9.397 ( 7.522 -0.273 0.131) 7.528 9.528 ( -1.266 -6.965 0.164) 7.081 ======================= Grid point 70 (27/234) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 1.151 1.994 0.000) 2.302 4.164 ( 15.114 26.178 0.000) 30.228 5.509 ( 6.184 10.711 0.000) 12.368 6.950 ( 4.509 7.810 0.000) 9.018 7.152 ( 0.077 0.133 0.000) 0.154 7.411 ( -0.924 -1.600 0.000) 1.847 8.757 ( 1.720 2.978 0.000) 3.439 9.242 ( 2.056 3.560 0.000) 4.111 9.468 ( -2.591 -4.488 0.000) 5.182 ======================= Grid point 71 (28/234) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 0.489 -0.597 0.093) 0.777 4.632 ( 6.008 28.483 -0.027) 29.110 5.629 ( 1.364 0.778 0.146) 1.577 7.035 ( -2.651 8.272 -0.226) 8.689 7.164 ( 0.824 -0.145 0.221) 0.866 7.391 ( 1.333 -3.214 0.196) 3.485 8.783 ( -6.224 10.712 -0.507) 12.399 9.278 ( 2.856 -4.521 0.288) 5.355 9.466 ( 3.207 0.074 0.096) 3.210 ======================= Grid point 72 (29/234) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 0.679 -1.176 -0.000) 1.358 4.849 ( -13.441 23.281 -0.000) 26.882 5.625 ( 2.447 -4.238 0.000) 4.893 7.051 ( -4.494 7.784 0.000) 8.989 7.170 ( -0.074 0.128 -0.000) 0.147 7.388 ( 2.466 -4.272 0.000) 4.932 8.778 ( -7.944 13.760 0.000) 15.889 9.279 ( 4.873 -8.441 0.000) 9.747 9.503 ( -0.663 1.148 -0.000) 1.326 ======================= Grid point 88 (30/234) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -0.288 -0.500 0.000) 0.577 5.135 ( 11.711 20.285 0.000) 23.423 5.536 ( -5.442 -9.425 0.000) 10.883 7.133 ( 1.275 2.208 0.000) 2.550 7.163 ( -0.033 -0.058 0.000) 0.067 7.341 ( -0.808 -1.400 0.000) 1.617 8.965 ( 4.006 6.938 0.000) 8.011 9.152 ( -3.464 -6.000 0.000) 6.928 9.516 ( 1.320 2.286 0.000) 2.639 ======================= Grid point 271 (31/234) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 0.000 0.000 15.765) 15.765 0.337 ( 0.000 -0.000 15.765) 15.765 0.511 ( 0.000 0.000 25.658) 25.658 4.778 ( 0.000 0.000 2.341) 2.341 4.778 ( 0.000 -0.000 2.341) 2.341 7.515 ( 0.000 0.000 -1.035) 1.035 7.515 ( -0.000 -0.000 -1.035) 1.035 9.415 ( 0.000 0.000 -1.284) 1.284 10.311 ( 0.000 0.000 0.018) 0.018 ======================= Grid point 272 (32/234) ======================= q-point: ( 0.06 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 9.896 5.713 19.840) 22.895 0.922 ( 30.679 17.712 6.877) 36.086 1.282 ( 51.909 29.970 2.105) 59.976 4.857 ( 6.522 3.765 2.464) 7.923 7.466 ( 6.157 3.555 -10.229) 12.457 7.480 ( -2.819 -1.628 -1.101) 3.436 8.415 ( 66.593 38.448 -75.517) 107.776 9.392 ( -1.834 -1.059 -1.313) 2.492 10.170 ( -8.182 -4.724 5.048) 10.712 ======================= Grid point 273 (33/234) ======================= q-point: ( 0.12 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 11.640 6.721 13.113) 18.778 1.574 ( 25.287 14.599 3.731) 29.436 2.419 ( 45.985 26.550 -0.391) 53.101 5.067 ( 11.278 6.512 2.451) 13.252 7.393 ( -4.441 -2.564 -1.143) 5.254 7.530 ( 1.555 0.898 -0.336) 1.827 9.074 ( 6.668 3.850 -27.548) 28.604 9.338 ( -2.757 -1.592 -1.497) 3.518 10.035 ( -2.957 -1.707 1.437) 3.704 ======================= Grid point 274 (34/234) ======================= q-point: ( 0.19 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 11.751 6.785 8.694) 16.115 2.079 ( 18.956 10.944 2.100) 21.989 3.372 ( 36.915 21.313 -1.317) 42.646 5.336 ( 11.088 6.402 2.169) 12.986 7.295 ( -3.616 -2.088 -1.132) 4.327 7.555 ( 0.725 0.419 1.980) 2.150 9.026 ( -8.077 -4.663 -8.341) 12.513 9.274 ( -2.569 -1.483 -1.401) 3.281 10.025 ( 1.346 0.777 -2.253) 2.737 ======================= Grid point 275 (35/234) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 12.214 7.052 5.665) 15.198 2.463 ( 14.935 8.623 1.241) 17.291 4.123 ( 28.833 16.647 -1.569) 33.331 5.535 ( 5.778 3.336 1.405) 6.818 7.246 ( -0.560 -0.323 -0.909) 1.115 7.568 ( 0.504 0.291 2.788) 2.848 8.784 ( -11.758 -6.789 -1.849) 13.703 9.228 ( -1.281 -0.740 -1.151) 1.874 10.065 ( 1.618 0.934 -2.538) 3.152 ======================= Grid point 276 (36/234) ======================= q-point: ( 0.31 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 10.825 6.250 3.666) 13.026 2.777 ( 12.471 7.200 0.878) 14.427 4.712 ( 22.658 13.082 -1.313) 26.196 5.613 ( 1.741 1.005 0.193) 2.020 7.253 ( 0.540 0.312 -0.362) 0.721 7.581 ( 0.686 0.396 3.018) 3.120 8.524 ( -10.354 -5.978 0.176) 11.957 9.218 ( 0.541 0.312 -0.759) 0.983 10.079 ( -0.774 -0.447 -2.381) 2.543 ======================= Grid point 277 (37/234) ======================= q-point: ( 0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 6.241 3.603 2.034) 7.488 3.033 ( 9.638 5.565 0.608) 11.146 5.164 ( 16.458 9.502 -1.019) 19.032 5.651 ( 2.103 1.214 -0.751) 2.542 7.245 ( -1.470 -0.849 0.192) 1.708 7.608 ( 1.795 1.037 2.443) 3.204 8.323 ( -7.054 -4.073 0.414) 8.156 9.262 ( 3.454 1.994 -0.297) 4.000 10.015 ( -4.968 -2.868 -2.133) 6.120 ======================= Grid point 278 (38/234) ======================= q-point: ( 0.44 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 1.347 0.778 0.323) 1.588 3.208 ( 5.285 3.052 0.208) 6.107 5.454 ( 8.511 4.914 -1.166) 9.896 5.712 ( 2.859 1.651 -0.866) 3.413 7.194 ( -2.490 -1.438 0.483) 2.915 7.657 ( 1.969 1.137 1.112) 2.531 8.199 ( -3.689 -2.130 0.080) 4.260 9.384 ( 7.105 4.102 0.334) 8.210 9.854 ( -8.667 -5.004 -1.861) 10.179 ======================= Grid point 279 (39/234) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( -0.976 -0.563 -1.244) 1.678 3.265 ( -0.412 -0.238 -0.219) 0.524 5.547 ( -0.508 -0.293 -1.586) 1.691 5.757 ( 0.586 0.338 -0.278) 0.731 7.160 ( 0.066 0.038 0.485) 0.491 7.666 ( -1.641 -0.947 -0.940) 2.115 8.163 ( 0.710 0.410 0.358) 0.895 9.525 ( -0.539 -0.311 1.379) 1.513 9.692 ( 0.389 0.224 -2.284) 2.328 ======================= Grid point 281 (40/234) ======================= q-point: (-0.44 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( -2.640 -1.524 -2.085) 3.694 3.189 ( -6.061 -3.500 -0.598) 7.025 5.433 ( -9.274 -5.354 -1.920) 10.879 5.737 ( -2.043 -1.180 0.544) 2.421 7.197 ( 2.691 1.553 0.353) 3.127 7.595 ( -3.693 -2.132 -2.487) 4.937 8.223 ( 4.271 2.466 1.099) 5.053 9.371 ( -7.539 -4.353 -0.314) 8.711 9.857 ( 8.444 4.875 -0.865) 9.789 ======================= Grid point 282 (41/234) ======================= q-point: (-0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -5.510 -3.181 -1.463) 6.529 3.001 ( -9.983 -5.764 -0.789) 11.554 5.130 ( -16.781 -9.688 -2.391) 19.524 5.682 ( -2.483 -1.434 1.001) 3.038 7.256 ( 1.940 1.120 0.330) 2.265 7.530 ( -1.550 -0.895 -2.293) 2.909 8.359 ( 7.751 4.475 2.018) 9.175 9.239 ( -3.766 -2.174 -0.922) 4.445 10.003 ( 3.606 2.082 -1.825) 4.546 ======================= Grid point 283 (42/234) ======================= q-point: (-0.31 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -7.810 -4.509 1.499) 9.142 2.743 ( -12.302 -7.103 -0.549) 14.216 4.677 ( -22.439 -12.955 -2.883) 26.070 5.621 ( -3.179 -1.836 0.823) 3.762 7.277 ( 0.068 0.040 0.449) 0.456 7.528 ( 1.276 0.737 -0.563) 1.578 8.589 ( 12.288 7.095 3.358) 14.581 9.194 ( -0.379 -0.219 -1.204) 1.281 10.013 ( -2.661 -1.536 -4.844) 5.736 ======================= Grid point 284 (43/234) ======================= q-point: (-0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( -9.613 -5.550 6.160) 12.695 2.433 ( -14.998 -8.659 0.023) 17.318 4.100 ( -28.005 -16.169 -2.614) 32.443 5.512 ( -6.743 -3.893 0.618) 7.811 7.279 ( 0.634 0.366 0.346) 0.810 7.576 ( 2.432 1.404 2.358) 3.667 8.910 ( 15.047 8.687 4.481) 17.943 9.213 ( 1.953 1.128 -1.054) 2.490 9.896 ( -6.861 -3.961 -10.562) 13.203 ======================= Grid point 285 (44/234) ======================= q-point: (-0.19 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -12.269 -7.084 10.265) 17.496 2.037 ( -19.852 -11.462 0.633) 22.932 3.373 ( -35.666 -20.592 -1.304) 41.204 5.305 ( -10.945 -6.319 1.051) 12.682 7.322 ( 3.140 1.813 -0.201) 3.631 7.614 ( 0.305 0.176 4.683) 4.696 9.219 ( 8.709 5.028 0.723) 10.083 9.291 ( 5.488 3.169 -0.091) 6.338 9.743 ( -4.473 -2.583 -15.710) 16.537 ======================= Grid point 286 (45/234) ======================= q-point: (-0.12 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -13.970 -8.066 13.748) 21.195 1.505 ( -26.624 -15.372 1.484) 30.779 2.451 ( -44.572 -25.733 0.838) 51.474 5.045 ( -10.768 -6.217 1.736) 12.554 7.410 ( 4.020 2.321 -0.732) 4.699 7.577 ( -3.372 -1.947 2.322) 4.534 9.239 ( -13.788 -7.960 -29.359) 33.398 9.331 ( 3.126 1.805 -1.995) 4.124 9.838 ( 11.761 6.790 1.488) 13.662 ======================= Grid point 287 (46/234) ======================= q-point: (-0.06 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -11.236 -6.487 19.619) 23.521 0.829 ( -31.065 -17.935 4.336) 36.132 1.343 ( -51.030 -29.462 4.283) 59.079 4.846 ( -6.034 -3.484 2.148) 7.291 7.472 ( -7.135 -4.119 -9.137) 12.303 7.488 ( 2.477 1.430 -0.956) 3.016 8.451 ( -70.142 -40.497 -77.421) 112.044 9.392 ( 1.934 1.117 -1.322) 2.596 10.134 ( 12.310 7.107 6.064) 15.454 ======================= Grid point 289 (47/234) ======================= q-point: ( 0.06 0.06 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 5.652 13.282 14.948) 20.779 1.398 ( 19.723 27.454 3.240) 33.959 2.135 ( 25.210 47.377 0.718) 53.671 5.005 ( 7.445 11.186 2.239) 13.622 7.429 ( -2.760 -3.534 -1.012) 4.597 7.534 ( 0.322 3.554 -0.480) 3.601 9.067 ( 5.735 20.495 -38.474) 43.968 9.352 ( -1.448 -2.901 -1.493) 3.570 9.985 ( 0.160 -12.170 3.715) 12.726 ======================= Grid point 290 (48/234) ======================= q-point: ( 0.12 0.06 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 7.897 11.079 10.659) 17.284 1.948 ( 15.704 21.236 2.334) 26.515 3.034 ( 30.865 32.969 -1.134) 45.177 5.296 ( 9.212 16.210 2.258) 18.781 7.334 ( -3.835 -3.366 -1.085) 5.216 7.559 ( -0.243 1.635 2.200) 2.752 9.134 ( -7.023 1.153 -13.188) 14.986 9.290 ( -2.001 -3.173 -1.522) 4.048 9.931 ( 4.735 -7.747 -2.092) 9.318 ======================= Grid point 291 (49/234) ======================= q-point: ( 0.19 0.06 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 9.581 9.595 7.113) 15.312 2.373 ( 11.667 17.850 1.430) 21.372 3.823 ( 27.950 23.425 -1.709) 36.508 5.594 ( 3.564 19.117 1.929) 19.541 7.251 ( -1.850 -2.386 -1.065) 3.202 7.565 ( -0.022 0.362 2.779) 2.802 8.936 ( -12.277 -4.362 -3.625) 13.524 9.233 ( -1.121 -2.563 -1.375) 3.117 9.962 ( 6.344 -6.451 -2.971) 9.523 ======================= Grid point 292 (50/234) ======================= q-point: ( 0.25 0.06 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 10.380 8.080 4.535) 13.914 2.723 ( 8.992 17.221 0.951) 19.450 4.468 ( 23.239 18.030 -1.604) 29.456 5.771 ( -5.290 19.631 1.021) 20.357 7.231 ( 1.261 -1.234 -0.711) 1.902 7.567 ( 0.472 -0.650 2.967) 3.074 8.670 ( -12.582 -4.438 -0.522) 13.352 9.205 ( 0.360 -1.502 -1.045) 1.865 10.001 ( 5.344 -6.806 -2.447) 8.993 ======================= Grid point 293 (51/234) ======================= q-point: ( 0.31 0.06 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 8.187 5.018 2.740) 9.985 3.029 ( 6.013 18.140 0.725) 19.125 4.985 ( 17.925 14.336 -1.182) 22.983 5.832 ( -9.188 19.802 -0.153) 21.830 7.242 ( 0.671 -1.302 -0.094) 1.468 7.575 ( 1.714 -1.098 2.722) 3.399 8.437 ( -10.089 -2.493 0.289) 10.396 9.221 ( 2.538 0.107 -0.598) 2.610 9.994 ( 1.652 -7.490 -2.147) 7.965 ======================= Grid point 294 (52/234) ======================= q-point: ( 0.38 0.06 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 3.747 1.357 1.092) 4.132 3.278 ( 1.020 18.896 0.435) 18.928 5.358 ( 10.983 9.712 -0.982) 14.694 5.876 ( -8.429 19.838 -0.763) 21.568 7.216 ( -1.731 -1.875 0.334) 2.573 7.610 ( 3.339 -0.865 1.779) 3.881 8.276 ( -6.912 -0.456 0.122) 6.928 9.304 ( 5.857 2.339 -0.075) 6.307 9.899 ( -3.665 -8.192 -1.810) 9.155 ======================= Grid point 295 (53/234) ======================= q-point: ( 0.44 0.06 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 0.379 -0.717 -0.535) 0.972 3.421 ( -6.045 17.680 0.038) 18.685 5.546 ( 2.773 4.103 -1.220) 5.100 5.927 ( -8.404 18.647 -0.509) 20.460 7.167 ( -1.378 -1.036 0.394) 1.768 7.649 ( 1.826 -1.985 0.149) 2.702 8.194 ( -3.144 1.872 0.059) 3.660 9.463 ( 8.040 3.637 0.742) 8.855 9.721 ( -6.399 -7.864 -1.828) 10.303 ======================= Grid point 296 (54/234) ======================= q-point: (-0.50 0.06 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -1.294 -1.381 -1.678) 2.529 3.412 ( -13.097 13.713 -0.332) 18.966 5.535 ( -5.860 -0.781 -1.582) 6.120 5.941 ( -10.857 17.234 0.252) 20.370 7.167 ( 1.690 0.528 0.227) 1.785 7.616 ( -1.921 -3.834 -1.757) 4.634 8.210 ( 1.080 4.405 0.718) 4.592 9.455 ( -7.598 -5.311 0.136) 9.271 9.724 ( 10.040 1.460 -1.039) 10.199 ======================= Grid point 297 (55/234) ======================= q-point: (-0.44 0.06 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -3.769 -2.331 -1.779) 4.775 3.254 ( -17.540 8.596 -0.573) 19.541 5.331 ( -14.514 -4.746 -1.994) 15.400 5.905 ( -12.700 17.139 0.880) 21.350 7.219 ( 2.967 0.407 0.115) 2.997 7.541 ( -1.801 -3.051 -2.316) 4.233 8.308 ( 4.167 6.193 1.477) 7.609 9.288 ( -5.407 -3.867 -0.637) 6.678 9.895 ( 8.405 -1.569 -1.144) 8.626 ======================= Grid point 298 (56/234) ======================= q-point: (-0.38 0.06 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -6.881 -3.490 -0.128) 7.717 3.000 ( -18.971 4.446 -0.493) 19.491 4.952 ( -21.598 -8.103 -2.604) 23.214 5.850 ( -13.416 16.824 0.924) 21.538 7.257 ( 1.618 -1.121 0.220) 1.981 7.512 ( 0.729 -0.721 -1.221) 1.594 8.484 ( 8.296 8.114 2.487) 11.868 9.201 ( -1.627 -1.655 -0.998) 2.527 9.960 ( 3.592 -6.464 -3.000) 7.981 ======================= Grid point 299 (57/234) ======================= q-point: (-0.31 0.06 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( -8.984 -4.406 3.627) 10.643 2.698 ( -19.553 1.605 -0.044) 19.619 4.440 ( -26.928 -10.545 -2.884) 29.063 5.759 ( -15.423 13.526 0.677) 20.525 7.259 ( 0.952 -1.720 0.350) 1.997 7.543 ( 2.462 0.739 0.977) 2.750 8.755 ( 12.718 9.216 3.685) 16.133 9.190 ( 1.167 -0.271 -1.044) 1.589 9.899 ( -1.051 -9.110 -6.959) 11.512 ======================= Grid point 300 (58/234) ======================= q-point: (-0.25 0.06 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -11.149 -5.484 7.990) 14.772 2.351 ( -21.948 -0.313 0.590) 21.958 3.810 ( -33.455 -11.927 -2.276) 35.591 5.568 ( -18.649 6.985 0.946) 19.937 7.278 ( 2.841 -0.408 -0.039) 2.871 7.592 ( 2.011 0.042 3.635) 4.154 9.075 ( 13.628 6.866 3.438) 15.642 9.228 ( 3.275 -0.084 -0.961) 3.414 9.777 ( -3.020 -5.760 -12.233) 13.854 ======================= Grid point 301 (59/234) ======================= q-point: (-0.19 0.06 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -13.688 -5.496 11.376) 18.628 1.922 ( -27.456 -0.797 1.443) 27.505 3.040 ( -42.978 -10.618 -0.912) 44.279 5.279 ( -18.612 1.580 1.680) 18.754 7.347 ( 4.690 0.459 -0.678) 4.761 7.594 ( -0.905 -1.973 3.937) 4.495 9.272 ( 1.838 -2.705 -6.248) 7.052 9.281 ( 4.866 -1.549 -5.406) 7.436 9.767 ( 4.085 6.277 -6.829) 10.135 ======================= Grid point 306 (60/234) ======================= q-point: ( 0.12 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 4.736 12.127 8.328) 15.455 2.367 ( 12.461 20.319 1.274) 23.870 3.683 ( 18.695 31.702 -2.046) 36.861 5.670 ( 12.496 19.868 1.762) 23.537 7.265 ( -2.864 -3.286 -0.760) 4.425 7.579 ( -1.175 0.004 3.519) 3.710 9.100 ( -10.120 -5.337 -2.035) 11.621 9.218 ( -1.096 -3.424 -1.690) 3.973 9.781 ( 4.598 -5.803 -6.394) 9.783 ======================= Grid point 307 (61/234) ======================= q-point: ( 0.19 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 7.273 10.017 5.286) 13.460 2.762 ( 10.003 20.779 0.931) 23.080 4.296 ( 19.983 24.068 -2.137) 31.356 6.039 ( 3.643 23.619 1.627) 23.954 7.202 ( -0.628 -2.415 -0.818) 2.626 7.557 ( -0.536 -1.407 2.894) 3.262 8.857 ( -12.361 -3.495 -0.520) 12.857 9.178 ( 0.175 -2.669 -1.303) 2.975 9.803 ( 6.263 -8.647 -3.518) 11.242 ======================= Grid point 308 (62/234) ======================= q-point: ( 0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 7.456 6.913 3.132) 10.639 3.133 ( 7.529 23.519 0.734) 24.706 4.840 ( 17.810 19.155 -1.621) 26.206 6.242 ( -7.861 25.394 0.852) 26.597 7.199 ( 2.171 -1.890 -0.463) 2.916 7.535 ( 0.541 -2.557 2.587) 3.678 8.623 ( -12.441 0.006 -0.062) 12.441 9.177 ( 1.999 -1.035 -0.918) 2.431 9.821 ( 6.681 -10.540 -2.175) 12.667 ======================= Grid point 309 (63/234) ======================= q-point: ( 0.31 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 4.839 2.716 1.537) 5.758 3.480 ( 3.429 26.459 0.578) 26.687 5.272 ( 12.543 14.025 -1.004) 18.843 6.313 ( -12.412 25.879 -0.145) 28.702 7.209 ( 0.549 -1.855 0.071) 1.936 7.536 ( 2.798 -2.757 1.973) 4.396 8.437 ( -10.591 2.889 -0.061) 10.979 9.231 ( 4.460 1.183 -0.446) 4.636 9.806 ( 3.357 -10.810 -1.615) 11.434 ======================= Grid point 310 (64/234) ======================= q-point: ( 0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 1.753 -0.508 0.018) 1.825 3.751 ( -4.086 27.406 0.333) 27.711 5.535 ( 5.257 7.611 -0.744) 9.281 6.351 ( -12.621 25.405 -0.461) 28.372 7.181 ( -1.363 -1.421 0.186) 1.978 7.570 ( 3.945 -3.196 0.865) 5.150 8.319 ( -7.643 5.299 -0.169) 9.302 9.356 ( 7.557 2.856 0.023) 8.079 9.712 ( -2.212 -10.125 -1.224) 10.435 ======================= Grid point 311 (65/234) ======================= q-point: ( 0.44 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 0.088 -1.570 -1.172) 1.961 3.854 ( -14.291 24.166 0.082) 28.076 5.611 ( -1.855 2.312 -0.907) 3.100 6.377 ( -13.273 24.283 0.002) 27.674 7.156 ( -0.148 -0.146 -0.090) 0.226 7.579 ( 1.214 -4.914 -0.712) 5.111 8.288 ( -3.556 8.005 0.316) 8.765 9.508 ( -0.247 -1.024 0.988) 1.444 9.567 ( 3.759 -5.684 -1.790) 7.046 ======================= Grid point 313 (66/234) ======================= q-point: (-0.50 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -1.615 -1.665 -1.511) 2.768 3.740 ( -22.338 17.451 -0.066) 28.346 5.519 ( -9.903 -0.857 -1.334) 10.030 6.372 ( -15.020 23.657 0.654) 28.029 7.175 ( 2.038 0.139 -0.323) 2.069 7.525 ( -0.827 -4.898 -1.715) 5.255 8.349 ( -0.065 9.878 1.082) 9.938 9.347 ( -6.523 -5.090 -0.475) 8.288 9.708 ( 9.610 -3.693 -0.743) 10.322 ======================= Grid point 314 (67/234) ======================= q-point: (-0.44 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( -4.918 -1.905 -0.685) 5.318 3.464 ( -25.063 10.920 -0.047) 27.338 5.248 ( -18.820 -3.485 -1.995) 19.244 6.332 ( -16.606 22.786 0.886) 28.209 7.209 ( 2.089 -1.480 -0.273) 2.575 7.484 ( 0.782 -2.376 -1.091) 2.729 8.477 ( 3.104 10.835 1.687) 11.396 9.221 ( -3.416 -2.725 -0.679) 4.422 9.786 ( 6.774 -9.165 -1.880) 11.551 ======================= Grid point 315 (68/234) ======================= q-point: (-0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( -8.387 -2.196 1.628) 8.822 3.119 ( -24.289 6.057 0.206) 25.033 4.818 ( -25.592 -4.991 -2.619) 26.206 6.239 ( -18.908 18.710 0.765) 26.611 7.214 ( 1.410 -2.960 0.021) 3.279 7.504 ( 2.573 -0.081 0.516) 2.625 8.674 ( 7.456 10.099 2.340) 12.770 9.172 ( -0.240 -1.435 -0.681) 1.606 9.770 ( 3.682 -10.915 -4.233) 12.273 ======================= Grid point 316 (69/234) ======================= q-point: (-0.31 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -10.914 -2.515 5.109) 12.310 2.754 ( -23.135 2.523 0.640) 23.281 4.285 ( -30.692 -4.166 -2.670) 31.088 6.026 ( -22.536 9.597 1.046) 24.516 7.218 ( 2.509 -2.021 -0.141) 3.225 7.554 ( 2.521 0.261 2.414) 3.500 8.916 ( 11.090 4.740 2.450) 12.306 9.175 ( 1.989 -1.261 -1.041) 2.575 9.731 ( 1.875 -4.362 -6.981) 8.443 ======================= Grid point 324 (70/234) ======================= q-point: ( 0.19 0.19 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 5.009 8.191 2.855) 10.017 3.190 ( 13.110 22.147 0.661) 25.745 4.771 ( 14.190 23.284 -2.248) 27.360 6.458 ( 10.418 17.089 1.117) 20.045 7.166 ( -1.292 -0.931 -0.394) 1.640 7.510 ( -0.868 -3.008 1.936) 3.681 8.789 ( -4.577 -3.811 0.925) 6.027 9.146 ( -0.131 -0.017 -0.759) 0.770 9.654 ( -0.620 -5.667 -3.543) 6.712 ======================= Grid point 325 (71/234) ======================= q-point: ( 0.25 0.19 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 4.142 4.126 1.425) 6.018 3.638 ( 10.194 26.685 0.659) 28.573 5.211 ( 12.437 17.416 -1.380) 21.445 6.694 ( -3.023 18.452 0.583) 18.707 7.164 ( 1.968 -1.427 -0.262) 2.445 7.473 ( 0.585 -3.344 1.565) 3.738 8.671 ( -9.453 4.437 0.095) 10.443 9.179 ( 2.943 1.617 -0.583) 3.408 9.610 ( 4.499 -10.025 -1.786) 11.132 ======================= Grid point 326 (72/234) ======================= q-point: ( 0.31 0.19 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 2.028 0.178 0.161) 2.042 4.049 ( 3.918 29.941 0.578) 30.201 5.517 ( 6.796 9.827 -0.551) 11.961 6.769 ( -8.313 18.346 -0.209) 20.142 7.177 ( 0.565 -1.236 -0.064) 1.360 7.470 ( 2.980 -3.797 0.924) 4.914 8.561 ( -10.835 9.424 -0.223) 14.361 9.272 ( 5.148 2.606 -0.335) 5.780 9.589 ( 4.018 -10.209 -0.878) 11.006 ======================= Grid point 327 (73/234) ======================= q-point: ( 0.38 0.19 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 0.803 -1.682 -0.978) 2.105 4.322 ( -7.762 28.964 0.476) 29.990 5.642 ( 1.152 2.743 -0.175) 2.981 6.796 ( -9.199 17.793 -0.322) 20.033 7.163 ( -0.714 -0.377 -0.360) 0.884 7.485 ( 3.306 -5.213 -0.039) 6.173 8.501 ( -8.684 12.704 0.033) 15.388 9.395 ( 7.283 -0.894 -0.471) 7.353 9.529 ( -1.269 -6.298 -0.167) 6.427 ======================= Grid point 328 (74/234) ======================= q-point: (-0.56 0.19 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 0.278 -1.594 -1.427) 2.157 4.321 ( -21.425 21.360 0.487) 30.257 5.636 ( -3.532 0.187 -0.428) 3.563 6.805 ( -10.026 17.074 0.131) 19.801 7.157 ( 0.257 0.099 -0.741) 0.790 7.468 ( 1.299 -5.605 -0.934) 5.829 8.518 ( -5.259 14.549 0.772) 15.489 9.388 ( -3.060 -7.065 -0.990) 7.762 9.527 ( 5.626 -2.248 0.156) 6.060 ======================= Grid point 329 (75/234) ======================= q-point: (-0.50 0.19 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -1.725 -0.967 -0.873) 2.161 4.046 ( -28.230 11.936 0.504) 30.654 5.503 ( -12.255 -0.566 -1.092) 12.317 6.784 ( -11.724 15.888 0.598) 19.755 7.167 ( 1.048 -1.135 -0.753) 1.719 7.440 ( 1.134 -3.181 -0.786) 3.468 8.596 ( -2.356 13.717 1.260) 13.975 9.265 ( -4.596 -2.929 -0.676) 5.492 9.575 ( 6.208 -8.851 -1.034) 10.861 ======================= Grid point 330 (76/234) ======================= q-point: (-0.44 0.19 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -5.611 -0.384 0.606) 5.657 3.634 ( -28.355 4.976 0.530) 28.793 5.200 ( -21.438 -1.072 -1.836) 21.543 6.697 ( -15.021 11.372 0.771) 18.856 7.164 ( 0.894 -2.386 -0.412) 2.581 7.455 ( 2.612 -0.365 0.477) 2.680 8.698 ( 1.079 8.406 1.257) 8.568 9.180 ( -2.753 -1.504 -0.385) 3.161 9.588 ( 5.792 -7.575 -2.578) 9.878 ======================= Grid point 341 (77/234) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 1.178 1.140 -0.187) 1.650 4.171 ( 15.188 26.242 0.750) 30.329 5.501 ( 6.824 10.961 -0.784) 12.935 6.952 ( 3.810 7.757 0.198) 8.644 7.146 ( 0.471 -0.260 -0.514) 0.744 7.414 ( -0.468 -2.394 0.302) 2.458 8.763 ( 0.473 3.733 0.606) 3.812 9.238 ( 2.137 3.292 -0.527) 3.960 9.456 ( -1.473 -4.211 -1.123) 4.600 ======================= Grid point 342 (78/234) ======================= q-point: ( 0.31 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 0.326 -1.229 -1.110) 1.687 4.640 ( 5.913 28.601 0.789) 29.217 5.632 ( 1.639 1.044 0.162) 1.950 7.027 ( -2.808 8.150 -0.568) 8.639 7.160 ( 0.863 -0.544 -0.588) 1.177 7.391 ( 1.336 -3.762 -0.022) 3.992 8.780 ( -6.587 11.288 0.180) 13.071 9.276 ( 3.074 -4.514 -0.519) 5.486 9.467 ( 3.415 0.115 -0.024) 3.417 ======================= Grid point 343 (79/234) ======================= q-point: ( 0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 0.665 -1.426 -1.675) 2.299 4.858 ( -13.439 23.485 0.836) 27.071 5.630 ( 2.071 -4.050 0.440) 4.570 7.044 ( -4.095 7.694 -0.565) 8.734 7.160 ( -0.244 -0.215 -0.987) 1.039 7.382 ( 2.191 -4.374 -0.461) 4.914 8.784 ( -7.364 14.134 0.500) 15.945 9.274 ( 4.258 -8.333 -0.577) 9.375 9.506 ( -0.556 0.962 0.215) 1.132 ======================= Grid point 345 (80/234) ======================= q-point: (-0.56 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 0.639 -0.539 -1.347) 1.586 4.641 ( -27.800 9.131 0.892) 29.275 5.627 ( -1.909 -0.505 -0.050) 1.975 7.035 ( -5.375 6.136 -0.142) 8.158 7.151 ( -0.179 -0.702 -1.062) 1.286 7.383 ( 2.081 -2.277 -0.469) 3.120 8.798 ( -5.854 10.318 0.960) 11.901 9.265 ( 2.372 -4.516 -1.065) 5.211 9.465 ( -2.168 -2.734 0.066) 3.490 ======================= Grid point 359 (81/234) ======================= q-point: ( 0.31 0.31 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -0.367 -0.706 -1.886) 2.047 5.145 ( 11.643 20.344 0.995) 23.461 5.544 ( -5.204 -9.256 0.750) 10.645 7.123 ( 0.935 2.170 -0.885) 2.523 7.152 ( 0.192 -0.264 -1.095) 1.143 7.336 ( -0.791 -1.495 -0.426) 1.745 8.970 ( 3.518 7.040 0.466) 7.883 9.151 ( -2.921 -5.887 -0.153) 6.573 9.517 ( 1.306 2.261 0.024) 2.611 ======================= Grid point 542 (82/234) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 0.000 0.000 9.058) 9.058 0.577 ( -0.000 -0.000 9.058) 9.058 0.962 ( 0.000 0.000 21.036) 21.036 4.830 ( -0.000 0.000 2.696) 2.696 4.830 ( 0.000 0.000 2.696) 2.696 7.497 ( -0.000 0.000 -0.653) 0.653 7.497 ( -0.000 -0.000 -0.653) 0.653 9.382 ( 0.000 0.000 -1.964) 1.964 10.311 ( 0.000 0.000 0.004) 0.004 ======================= Grid point 543 (83/234) ======================= q-point: ( 0.06 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 5.818 3.359 18.841) 20.003 1.037 ( 27.140 15.669 4.509) 31.661 1.352 ( 47.839 27.620 4.801) 55.448 4.908 ( 6.477 3.739 2.542) 7.899 6.822 ( 80.121 46.258 -45.404) 103.057 7.463 ( -2.812 -1.623 -0.513) 3.287 7.685 ( 21.419 12.366 -8.368) 26.110 9.359 ( -1.905 -1.100 -2.003) 2.975 10.211 ( -7.534 -4.350 0.611) 8.721 ======================= Grid point 544 (84/234) ======================= q-point: ( 0.12 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 7.937 4.582 15.468) 17.979 1.637 ( 23.810 13.747 2.607) 27.616 2.434 ( 44.470 25.675 2.222) 51.397 5.116 ( 11.086 6.401 2.367) 13.019 7.376 ( -4.446 -2.567 -0.555) 5.163 7.517 ( 7.392 4.268 -1.312) 8.636 8.493 ( 29.106 16.805 -30.242) 45.213 9.302 ( -2.861 -1.652 -2.083) 3.906 10.028 ( -7.085 -4.090 -1.350) 8.291 ======================= Grid point 545 (85/234) ======================= q-point: ( 0.19 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 8.362 4.828 11.483) 15.003 2.116 ( 18.049 10.421 1.606) 20.903 3.360 ( 35.973 20.769 0.482) 41.541 5.378 ( 10.595 6.117 1.940) 12.386 7.279 ( -3.476 -2.007 -0.489) 4.044 7.599 ( 1.331 0.768 2.011) 2.531 8.847 ( 3.722 2.149 -9.886) 10.780 9.237 ( -2.531 -1.461 -2.048) 3.569 9.936 ( -0.514 -0.297 -6.044) 6.073 ======================= Grid point 546 (86/234) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 9.236 5.333 7.029) 12.773 2.484 ( 14.388 8.307 0.785) 16.632 4.096 ( 28.452 16.427 -0.885) 32.865 5.560 ( 4.848 2.799 1.059) 5.697 7.236 ( -0.105 -0.061 -0.027) 0.124 7.615 ( 0.396 0.228 1.115) 1.205 8.768 ( -8.253 -4.765 0.359) 9.537 9.196 ( -0.964 -0.556 -1.726) 2.054 9.972 ( 2.437 1.407 -6.546) 7.126 ======================= Grid point 547 (87/234) ======================= q-point: ( 0.31 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 8.769 5.063 3.564) 10.734 2.788 ( 12.178 7.031 0.201) 14.064 4.682 ( 22.719 13.117 -1.559) 26.280 5.614 ( 0.743 0.429 -0.080) 0.862 7.256 ( 1.087 0.628 0.668) 1.422 7.625 ( 0.546 0.315 0.722) 0.958 8.548 ( -9.807 -5.662 2.386) 11.572 9.195 ( 0.899 0.519 -1.312) 1.673 10.005 ( -0.075 -0.043 -4.835) 4.836 ======================= Grid point 548 (88/234) ======================= q-point: ( 0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 4.745 2.740 1.706) 5.739 3.039 ( 9.408 5.432 -0.087) 10.863 5.135 ( 16.470 9.509 -1.733) 19.096 5.635 ( 1.653 0.954 -0.865) 2.096 7.258 ( -1.176 -0.679 1.100) 1.747 7.645 ( 1.267 0.731 0.834) 1.684 8.347 ( -7.468 -4.311 2.041) 8.861 9.247 ( 3.877 2.238 -1.078) 4.604 9.954 ( -4.512 -2.605 -3.859) 6.483 ======================= Grid point 549 (89/234) ======================= q-point: ( 0.44 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( -0.001 -0.001 0.533) 0.533 3.208 ( 5.039 2.909 -0.231) 5.823 5.423 ( 8.301 4.792 -1.863) 9.764 5.695 ( 3.153 1.820 -0.864) 3.742 7.209 ( -2.558 -1.477 1.026) 3.127 7.676 ( 0.895 0.517 0.724) 1.262 8.211 ( -4.115 -2.376 1.207) 4.902 9.381 ( 7.834 4.523 -0.732) 9.075 9.801 ( -8.503 -4.909 -3.396) 10.389 ======================= Grid point 550 (90/234) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -2.043 -1.180 -0.545) 2.422 3.260 ( -0.623 -0.360 -0.333) 0.793 5.511 ( -0.600 -0.347 -1.872) 1.996 5.751 ( 1.249 0.721 -0.259) 1.465 7.171 ( -0.183 -0.106 0.606) 0.642 7.651 ( -3.382 -1.953 -0.354) 3.921 8.174 ( 1.052 0.608 0.814) 1.462 9.543 ( -3.373 -1.947 0.057) 3.895 9.636 ( 3.841 2.218 -3.189) 5.463 ======================= Grid point 552 (91/234) ======================= q-point: (-0.44 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -3.179 -1.836 -1.601) 4.005 3.179 ( -6.218 -3.590 -0.395) 7.191 5.396 ( -9.396 -5.425 -1.726) 10.986 5.745 ( -1.527 -0.882 0.267) 1.784 7.204 ( 2.571 1.484 0.346) 2.988 7.547 ( -4.655 -2.688 -2.173) 5.798 8.247 ( 4.987 2.879 1.353) 5.915 9.356 ( -7.781 -4.492 -1.247) 9.071 9.841 ( 8.505 4.910 -1.005) 9.872 ======================= Grid point 553 (92/234) ======================= q-point: (-0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( -4.832 -2.790 -2.506) 6.117 2.989 ( -9.916 -5.725 -0.372) 11.456 5.087 ( -17.215 -9.939 -1.903) 19.970 5.698 ( -2.339 -1.350 0.515) 2.750 7.262 ( 1.975 1.140 0.350) 2.307 7.475 ( -1.183 -0.683 -3.172) 3.453 8.404 ( 8.925 5.153 2.594) 10.627 9.221 ( -3.855 -2.226 -0.942) 4.550 9.970 ( 2.167 1.251 -1.451) 2.892 ======================= Grid point 554 (93/234) ======================= q-point: (-0.31 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -4.890 -2.823 -1.718) 5.902 2.738 ( -11.850 -6.842 -0.036) 13.683 4.626 ( -22.504 -12.993 -2.074) 26.068 5.638 ( -3.175 -1.833 0.776) 3.747 7.283 ( 0.005 0.003 0.264) 0.264 7.495 ( 2.828 1.633 -2.970) 4.414 8.664 ( 13.584 7.842 4.284) 16.260 9.175 ( -0.330 -0.191 -0.769) 0.858 9.923 ( -6.438 -3.717 -3.995) 8.439 ======================= Grid point 555 (94/234) ======================= q-point: (-0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -5.393 -3.114 2.171) 6.595 2.441 ( -14.263 -8.235 0.782) 16.488 4.058 ( -27.115 -15.655 -1.304) 31.336 5.533 ( -6.334 -3.657 1.416) 7.450 7.280 ( 0.180 0.104 -0.235) 0.314 7.594 ( 5.249 3.030 -1.109) 6.162 9.003 ( 14.698 8.486 5.181) 17.745 9.203 ( 3.026 1.747 -0.044) 3.494 9.681 ( -14.050 -8.112 -10.786) 19.482 ======================= Grid point 556 (95/234) ======================= q-point: (-0.19 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -8.347 -4.819 7.705) 12.339 2.065 ( -18.929 -10.929 2.019) 21.950 3.360 ( -34.141 -19.712 0.351) 39.425 5.340 ( -10.259 -5.923 2.354) 12.078 7.310 ( 2.588 1.494 -0.955) 3.138 7.692 ( 1.914 1.105 2.502) 3.339 9.181 ( -18.034 -10.412 -13.588) 24.865 9.212 ( 4.194 2.422 -0.766) 4.903 9.521 ( 12.026 6.943 -3.813) 14.401 ======================= Grid point 557 (96/234) ======================= q-point: (-0.12 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -9.850 -5.687 13.296) 17.498 1.559 ( -25.114 -14.499 3.640) 29.226 2.477 ( -42.660 -24.630 2.070) 49.303 5.092 ( -10.387 -5.997 2.924) 12.345 7.389 ( 3.842 2.218 -1.252) 4.610 7.620 ( -9.477 -5.472 1.861) 11.100 8.558 ( -36.002 -20.786 -36.761) 55.494 9.297 ( 3.293 1.901 -1.783) 4.199 9.880 ( 15.856 9.155 1.976) 18.415 ======================= Grid point 558 (97/234) ======================= q-point: (-0.06 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -26.730 -15.433 6.232) 31.488 1.028 ( -6.832 -3.945 18.057) 19.705 1.428 ( -47.045 -27.162 4.339) 54.496 4.898 ( -5.994 -3.461 2.915) 7.510 6.848 ( -83.350 -48.122 -46.046) 106.692 7.467 ( 2.584 1.492 -1.011) 3.151 7.687 ( -21.385 -12.347 -8.255) 26.037 9.359 ( 1.967 1.135 -1.965) 3.003 10.190 ( 10.172 5.873 1.209) 11.808 ======================= Grid point 560 (98/234) ======================= q-point: ( 0.06 0.06 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 4.142 8.955 15.697) 18.541 1.470 ( 19.091 25.547 3.765) 32.113 2.164 ( 23.452 45.514 2.478) 51.261 5.057 ( 7.403 11.107 2.778) 13.634 7.408 ( -2.630 -3.727 -0.998) 4.669 7.499 ( 4.621 15.692 -4.122) 16.869 8.300 ( 21.389 39.601 -36.572) 57.993 9.318 ( -1.554 -2.962 -1.970) 3.882 10.023 ( -2.966 -13.794 0.835) 14.134 ======================= Grid point 561 (99/234) ======================= q-point: ( 0.12 0.06 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 5.564 7.946 12.503) 15.824 1.995 ( 14.889 20.475 2.359) 25.426 3.027 ( 30.055 31.667 0.808) 43.666 5.344 ( 8.915 16.149 2.491) 18.613 7.314 ( -3.670 -3.550 -0.950) 5.193 7.609 ( -0.193 3.862 2.505) 4.607 8.820 ( 7.160 14.230 -18.452) 24.377 9.255 ( -2.040 -3.012 -1.925) 4.116 9.871 ( 1.138 -10.933 -3.393) 11.504 ======================= Grid point 562 (100/234) ======================= q-point: ( 0.19 0.06 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 6.920 6.922 8.497) 12.962 2.402 ( 10.967 17.523 1.440) 20.722 3.796 ( 27.671 22.546 -0.678) 35.699 5.632 ( 2.764 19.048 1.878) 19.339 7.234 ( -1.421 -2.485 -0.673) 2.941 7.617 ( -0.549 0.447 1.704) 1.845 8.873 ( -6.932 0.312 -2.698) 7.445 9.199 ( -1.011 -2.342 -1.753) 3.095 9.862 ( 6.826 -6.608 -6.792) 11.679 ======================= Grid point 563 (101/234) ======================= q-point: ( 0.25 0.06 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 8.285 6.119 4.666) 11.307 2.739 ( 8.523 17.134 0.707) 19.149 4.434 ( 23.417 17.660 -1.591) 29.373 5.789 ( -6.582 19.507 0.808) 20.604 7.224 ( 2.011 -1.183 0.027) 2.333 7.612 ( 0.348 -0.793 0.837) 1.204 8.682 ( -11.181 -3.691 1.834) 11.916 9.178 ( 0.641 -1.215 -1.346) 1.923 9.921 ( 6.195 -6.058 -5.447) 10.235 ======================= Grid point 564 (102/234) ======================= q-point: ( 0.31 0.06 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 6.755 3.763 2.321) 8.073 3.038 ( 5.684 18.128 0.218) 18.999 4.954 ( 18.210 14.314 -1.800) 23.233 5.829 ( -10.265 19.815 -0.237) 22.317 7.248 ( 1.275 -1.269 0.701) 1.931 7.616 ( 1.456 -1.391 0.827) 2.177 8.461 ( -9.980 -2.860 2.150) 10.602 9.201 ( 2.871 0.340 -1.123) 3.102 9.931 ( 2.027 -6.850 -4.052) 8.212 ======================= Grid point 565 (103/234) ======================= q-point: ( 0.38 0.06 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 2.490 0.387 1.030) 2.723 3.282 ( 0.705 18.873 -0.051) 18.886 5.330 ( 10.912 9.843 -1.738) 14.798 5.861 ( -8.763 20.198 -0.656) 22.027 7.228 ( -1.505 -2.104 0.877) 2.732 7.639 ( 2.655 -1.374 0.877) 3.116 8.292 ( -7.252 -0.977 1.500) 7.470 9.293 ( 6.353 2.554 -0.959) 6.914 9.847 ( -3.477 -7.606 -3.381) 9.021 ======================= Grid point 566 (104/234) ======================= q-point: ( 0.44 0.06 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( -0.750 -1.461 -0.051) 1.643 3.420 ( -6.344 17.709 -0.191) 18.812 5.516 ( 2.444 4.390 -1.708) 5.307 5.918 ( -8.077 19.295 -0.310) 20.919 7.177 ( -1.414 -1.582 0.525) 2.186 7.654 ( 0.398 -2.767 0.410) 2.825 8.202 ( -3.088 1.780 0.825) 3.658 9.469 ( 9.479 4.073 -0.406) 10.325 9.671 ( -7.198 -7.668 -3.102) 10.965 ======================= Grid point 567 (105/234) ======================= q-point: (-0.50 0.06 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -2.083 -1.609 -0.997) 2.815 3.407 ( -13.374 13.873 -0.231) 19.272 5.503 ( -6.164 -0.474 -1.607) 6.388 5.946 ( -10.423 17.828 0.270) 20.653 7.170 ( 1.739 -0.079 0.102) 1.744 7.586 ( -3.477 -4.308 -1.096) 5.643 8.226 ( 1.658 4.677 0.943) 5.051 9.444 ( -8.267 -5.996 -1.380) 10.305 9.703 ( 10.908 2.325 -1.184) 11.216 ======================= Grid point 568 (106/234) ======================= q-point: (-0.44 0.06 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( -4.005 -1.786 -1.820) 4.748 3.247 ( -17.760 8.971 -0.191) 19.898 5.294 ( -15.011 -4.785 -1.710) 15.848 5.920 ( -12.515 17.391 0.551) 21.433 7.219 ( 3.201 -0.104 -0.023) 3.203 7.493 ( -2.285 -2.423 -2.395) 4.102 8.340 ( 5.098 6.548 1.783) 8.488 9.271 ( -5.470 -3.935 -1.124) 6.831 9.875 ( 7.713 -1.965 -1.015) 8.023 ======================= Grid point 569 (107/234) ======================= q-point: (-0.38 0.06 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -5.559 -1.892 -1.971) 6.195 2.996 ( -18.955 5.097 0.035) 19.628 4.904 ( -22.050 -8.340 -2.140) 23.671 5.867 ( -13.430 16.812 0.685) 21.529 7.258 ( 1.969 -1.512 -0.057) 2.484 7.475 ( 1.132 0.735 -2.595) 2.925 8.540 ( 9.731 8.413 3.209) 13.258 9.184 ( -1.661 -1.528 -0.848) 2.411 9.906 ( 1.207 -7.793 -2.335) 8.224 ======================= Grid point 570 (108/234) ======================= q-point: (-0.31 0.06 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -5.511 -2.023 0.292) 5.878 2.704 ( -19.231 2.412 0.632) 19.392 4.388 ( -26.552 -10.554 -2.057) 28.646 5.778 ( -15.227 13.748 1.102) 20.545 7.261 ( 0.935 -2.139 -0.199) 2.343 7.539 ( 4.086 2.508 -1.836) 5.134 8.836 ( 13.924 8.966 4.696) 17.214 9.176 ( 1.328 0.204 -0.493) 1.431 9.762 ( -6.367 -11.452 -6.524) 14.637 ======================= Grid point 571 (109/234) ======================= q-point: (-0.25 0.06 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -7.019 -3.203 5.152) 9.278 2.372 ( -21.372 0.485 1.572) 21.435 3.775 ( -32.090 -11.773 -0.911) 34.193 5.598 ( -18.113 7.644 1.991) 19.760 7.269 ( 2.430 -1.030 -0.805) 2.760 7.643 ( 4.516 1.377 0.754) 4.781 9.133 ( 9.370 3.521 2.330) 10.277 9.224 ( 2.556 -2.643 1.131) 3.847 9.519 ( -6.880 -2.902 -13.597) 15.513 ======================= Grid point 572 (110/234) ======================= q-point: (-0.19 0.06 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -9.799 -3.696 10.742) 15.002 1.964 ( -26.524 -0.040 2.682) 26.660 3.035 ( -41.050 -10.664 0.760) 42.419 5.324 ( -18.219 2.070 2.733) 18.539 7.327 ( 4.487 0.133 -1.249) 4.660 7.671 ( -1.605 -3.035 3.438) 4.858 8.936 ( -22.239 -10.879 -22.265) 33.297 9.247 ( 4.062 1.069 -1.513) 4.464 9.703 ( 14.010 9.713 -0.747) 17.064 ======================= Grid point 577 (111/234) ======================= q-point: ( 0.12 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 3.452 8.179 7.876) 11.868 2.400 ( 12.258 19.663 2.055) 23.262 3.650 ( 18.256 30.522 -0.878) 35.576 5.712 ( 12.590 19.330 2.451) 23.199 7.245 ( -3.017 -2.962 -1.234) 4.405 7.641 ( -1.971 -0.925 2.040) 2.984 9.036 ( -8.166 6.468 -4.511) 11.352 9.186 ( -0.949 -3.581 -1.214) 3.899 9.644 ( 7.305 -9.813 -7.000) 14.094 ======================= Grid point 578 (112/234) ======================= q-point: ( 0.19 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 5.823 6.942 4.736) 10.224 2.785 ( 9.620 20.573 1.472) 22.759 4.253 ( 20.208 23.425 -1.978) 31.000 6.074 ( 3.108 23.314 1.866) 23.594 7.185 ( -0.352 -2.227 -0.901) 2.428 7.602 ( -0.676 -2.157 0.870) 2.422 8.864 ( -12.267 -1.181 1.394) 12.402 9.152 ( 0.172 -1.976 -0.896) 2.177 9.704 ( 8.713 -8.335 -6.310) 13.609 ======================= Grid point 579 (113/234) ======================= q-point: ( 0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 6.420 5.013 2.525) 8.528 3.149 ( 7.148 23.535 0.904) 24.613 4.801 ( 18.389 19.075 -2.196) 26.587 6.259 ( -9.055 25.300 0.829) 26.884 7.193 ( 2.907 -1.821 -0.134) 3.433 7.575 ( 0.600 -3.056 0.778) 3.210 8.639 ( -12.323 -0.112 1.848) 12.462 9.156 ( 2.017 -0.612 -0.842) 2.270 9.757 ( 7.546 -9.759 -4.202) 13.032 ======================= Grid point 580 (114/234) ======================= q-point: ( 0.31 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 3.900 1.410 1.286) 4.342 3.490 ( 3.062 26.549 0.458) 26.729 5.244 ( 12.952 14.352 -1.784) 19.414 6.312 ( -13.229 26.028 0.032) 29.197 7.213 ( 0.969 -2.073 0.328) 2.311 7.568 ( 2.511 -3.364 0.919) 4.297 8.451 ( -10.655 2.332 1.440) 11.002 9.217 ( 4.698 1.386 -0.969) 4.993 9.758 ( 3.598 -9.951 -3.131) 11.035 ======================= Grid point 581 (115/234) ======================= q-point: ( 0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 0.802 -1.583 0.218) 1.788 3.756 ( -4.433 27.594 0.205) 27.949 5.513 ( 5.146 8.199 -1.316) 9.769 6.345 ( -12.653 25.805 -0.051) 28.740 7.184 ( -1.341 -2.076 0.101) 2.474 7.587 ( 3.173 -3.895 0.777) 5.084 8.326 ( -7.700 5.019 0.880) 9.234 9.348 ( 8.027 2.806 -0.947) 8.556 9.674 ( -2.247 -9.169 -2.497) 9.765 ======================= Grid point 582 (116/234) ======================= q-point: ( 0.44 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( -0.514 -2.122 -0.698) 2.292 3.856 ( -14.597 24.560 0.168) 28.571 5.590 ( -2.342 2.946 -1.090) 3.918 6.381 ( -12.821 24.688 0.370) 27.821 7.151 ( -0.149 -0.978 -0.449) 1.087 7.570 ( -0.149 -5.437 -0.030) 5.440 8.298 ( -3.137 8.215 0.679) 8.820 9.510 ( -6.389 -7.686 -1.943) 10.181 9.532 ( 10.117 1.443 -0.756) 10.247 ======================= Grid point 584 (117/234) ======================= q-point: (-0.50 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( -1.768 -1.345 -1.136) 2.495 3.742 ( -22.637 18.056 0.285) 28.957 5.493 ( -10.617 -0.584 -1.244) 10.705 6.386 ( -14.688 23.827 0.696) 27.999 7.165 ( 2.293 -0.510 -0.684) 2.447 7.495 ( -1.648 -4.425 -1.201) 4.872 8.370 ( 0.548 10.116 1.118) 10.193 9.329 ( -6.348 -5.285 -1.445) 8.385 9.694 ( 9.108 -3.658 -0.714) 9.841 ======================= Grid point 585 (118/234) ======================= q-point: (-0.44 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( -4.452 -0.636 -1.165) 4.646 3.469 ( -25.250 11.661 0.504) 27.817 5.209 ( -19.654 -3.624 -1.909) 20.076 6.349 ( -16.562 22.769 0.767) 28.165 7.199 ( 2.471 -1.859 -0.679) 3.166 7.459 ( 0.896 -0.871 -1.458) 1.920 8.513 ( 4.066 10.799 1.973) 11.706 9.205 ( -3.293 -2.572 -1.049) 4.308 9.753 ( 5.355 -10.001 -1.392) 11.430 ======================= Grid point 586 (119/234) ======================= q-point: (-0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( -6.400 -0.248 -0.155) 6.407 3.130 ( -24.221 6.796 0.919) 25.173 4.765 ( -25.960 -5.086 -2.510) 26.573 6.257 ( -18.794 18.931 0.994) 26.694 7.208 ( 1.717 -3.245 -0.590) 3.718 7.500 ( 3.069 1.668 -1.147) 3.677 8.727 ( 8.819 9.450 3.180) 13.311 9.161 ( -0.137 -0.846 -0.464) 0.974 9.687 ( 0.537 -12.296 -3.870) 12.902 ======================= Grid point 587 (120/234) ======================= q-point: (-0.31 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -7.276 -0.721 3.034) 7.916 2.775 ( -22.792 3.048 1.508) 23.044 4.234 ( -30.155 -4.003 -2.183) 30.497 6.054 ( -22.073 10.296 1.743) 24.418 7.208 ( 2.290 -2.657 -0.874) 3.615 7.583 ( 3.950 1.623 -0.094) 4.271 8.973 ( 11.139 2.368 3.574) 11.935 9.165 ( 1.397 -2.152 0.326) 2.586 9.576 ( -2.358 -2.567 -8.661) 9.336 ======================= Grid point 595 (121/234) ======================= q-point: ( 0.19 0.19 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 4.864 5.603 1.709) 7.614 3.210 ( 13.098 21.972 1.377) 25.617 4.722 ( 14.675 23.346 -2.621) 27.700 6.484 ( 10.388 16.516 1.416) 19.563 7.154 ( -1.351 -0.703 -0.785) 1.714 7.536 ( -0.197 -4.033 0.197) 4.043 8.818 ( -6.117 -3.581 2.242) 7.434 9.137 ( -0.612 0.675 0.065) 0.913 9.568 ( 1.637 -4.524 -4.973) 6.919 ======================= Grid point 596 (122/234) ======================= q-point: ( 0.25 0.19 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 3.835 2.448 1.001) 4.658 3.655 ( 9.951 26.782 1.093) 28.591 5.176 ( 13.197 17.932 -2.103) 22.363 6.707 ( -3.840 18.064 0.633) 18.478 7.158 ( 2.491 -1.510 -0.286) 2.927 7.498 ( 0.851 -4.253 0.647) 4.385 8.684 ( -10.015 4.376 1.308) 11.007 9.167 ( 2.592 1.888 -0.570) 3.257 9.561 ( 5.515 -9.162 -3.015) 11.111 ======================= Grid point 597 (123/234) ======================= q-point: ( 0.31 0.19 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 1.408 -1.261 0.116) 1.894 4.063 ( 3.578 30.203 0.810) 30.425 5.500 ( 7.259 10.652 -1.129) 12.940 6.767 ( -8.631 18.106 0.090) 20.058 7.174 ( 0.606 -1.763 -0.286) 1.886 7.487 ( 2.825 -4.635 0.714) 5.474 8.568 ( -11.037 9.358 0.868) 14.496 9.258 ( 5.227 2.483 -1.061) 5.884 9.561 ( 4.310 -9.042 -1.926) 10.200 ======================= Grid point 598 (124/234) ======================= q-point: ( 0.38 0.19 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 0.375 -2.748 -0.915) 2.921 4.334 ( -8.023 29.400 0.701) 30.483 5.636 ( 0.925 3.626 -0.397) 3.763 6.793 ( -8.858 17.632 0.112) 19.732 7.152 ( -0.862 -1.162 -0.857) 1.682 7.487 ( 2.664 -5.825 0.427) 6.420 8.507 ( -8.502 12.945 0.641) 15.500 9.376 ( 6.777 -1.935 -1.490) 7.203 9.519 ( -0.693 -4.525 -0.926) 4.670 ======================= Grid point 599 (125/234) ======================= q-point: (-0.56 0.19 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 0.505 -1.838 -1.301) 2.308 4.334 ( -21.639 21.963 0.822) 30.843 5.627 ( -4.363 0.714 -0.386) 4.437 6.809 ( -9.368 16.842 0.393) 19.276 7.138 ( 0.358 -0.448 -1.230) 1.357 7.455 ( 0.556 -5.489 -0.249) 5.523 8.533 ( -4.849 14.858 0.789) 15.649 9.359 ( -2.422 -7.031 -1.926) 7.682 9.530 ( 4.669 -2.159 -0.108) 5.145 ======================= Grid point 600 (126/234) ======================= q-point: (-0.50 0.19 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( -1.014 -0.314 -0.856) 1.364 4.061 ( -28.462 12.481 0.997) 31.094 5.481 ( -13.378 -0.454 -1.154) 13.435 6.796 ( -11.265 15.648 0.621) 19.291 7.148 ( 1.391 -1.241 -1.074) 2.151 7.426 ( 1.180 -2.128 -0.576) 2.501 8.620 ( -1.975 13.688 1.180) 13.880 9.244 ( -4.044 -2.988 -1.497) 5.247 9.558 ( 4.889 -9.203 -0.670) 10.442 ======================= Grid point 601 (127/234) ======================= q-point: (-0.44 0.19 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( -4.389 0.854 0.038) 4.471 3.650 ( -28.425 5.330 1.176) 28.944 5.160 ( -22.396 -0.984 -2.205) 22.525 6.714 ( -14.710 11.387 0.856) 18.622 7.152 ( 1.162 -2.270 -0.782) 2.668 7.460 ( 3.112 0.976 -0.205) 3.268 8.726 ( 1.688 7.706 1.713) 8.073 9.171 ( -2.318 -1.058 -0.616) 2.622 9.536 ( 3.878 -8.359 -2.449) 9.535 ======================= Grid point 612 (128/234) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 0.997 -0.335 -0.325) 1.101 4.191 ( 15.171 26.403 1.248) 30.477 5.482 ( 7.609 11.938 -1.182) 14.206 6.956 ( 2.925 7.361 0.166) 7.922 7.135 ( 0.951 -0.833 -0.620) 1.408 7.420 ( -0.031 -3.304 0.212) 3.311 8.779 ( -0.242 4.046 1.087) 4.196 9.220 ( 2.045 2.342 -1.312) 3.375 9.432 ( -0.773 -2.456 -1.264) 2.868 ======================= Grid point 613 (129/234) ======================= q-point: ( 0.31 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( -0.068 -2.524 -1.354) 2.865 4.660 ( 5.694 28.918 1.193) 29.497 5.634 ( 2.083 2.017 0.015) 2.899 7.017 ( -2.853 7.631 -0.364) 8.155 7.144 ( 0.674 -1.175 -0.942) 1.650 7.393 ( 1.330 -4.366 0.275) 4.572 8.789 ( -6.919 11.527 0.729) 13.464 9.258 ( 3.371 -4.261 -1.354) 5.600 9.462 ( 3.533 0.637 -0.581) 3.636 ======================= Grid point 614 (130/234) ======================= q-point: ( 0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 0.863 -2.090 -2.037) 3.043 4.878 ( -13.508 23.870 1.208) 27.453 5.640 ( 1.563 -3.415 0.551) 3.796 7.034 ( -3.572 7.203 -0.388) 8.049 7.136 ( -0.353 -0.576 -1.394) 1.549 7.377 ( 1.944 -4.537 0.085) 4.936 8.795 ( -7.032 14.276 0.651) 15.927 9.258 ( 3.519 -7.657 -1.072) 8.494 9.505 ( -0.219 0.736 -0.453) 0.891 ======================= Grid point 616 (131/234) ======================= q-point: (-0.56 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 1.638 -0.425 -1.566) 2.306 4.663 ( -27.955 9.326 1.316) 29.499 5.627 ( -3.026 -0.238 -0.014) 3.036 7.032 ( -4.611 5.620 -0.141) 7.271 7.127 ( 0.127 -0.468 -1.261) 1.351 7.377 ( 2.083 -1.806 -0.074) 2.758 8.817 ( -5.573 10.231 0.910) 11.686 9.239 ( 1.724 -4.247 -1.619) 4.861 9.465 ( -2.340 -3.047 -0.206) 3.847 ======================= Grid point 630 (132/234) ======================= q-point: ( 0.31 0.31 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( -0.617 -1.223 -2.477) 2.831 5.169 ( 11.564 20.380 1.375) 23.473 5.561 ( -4.811 -8.737 0.967) 10.021 7.105 ( 0.552 1.869 -0.899) 2.147 7.127 ( 0.331 -0.443 -1.284) 1.398 7.331 ( -0.793 -1.636 0.008) 1.818 8.980 ( 3.055 6.783 0.487) 7.455 9.145 ( -2.251 -5.226 -0.477) 5.710 9.512 ( 1.221 2.195 -0.581) 2.578 ======================= Grid point 813 (133/234) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -0.000 0.000 2.467) 2.467 0.684 ( 0.000 -0.000 2.467) 2.467 1.299 ( 0.000 0.000 13.822) 13.822 4.871 ( 0.000 0.000 1.444) 1.444 4.871 ( 0.000 -0.000 1.444) 1.444 7.495 ( 0.000 0.000 0.404) 0.404 7.495 ( -0.000 -0.000 0.404) 0.404 9.345 ( 0.000 0.000 -1.727) 1.727 10.311 ( 0.000 0.000 -0.019) 0.019 ======================= Grid point 814 (134/234) ======================= q-point: ( 0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 25.744 14.863 0.951) 29.742 1.328 ( 7.728 4.462 11.825) 14.815 1.448 ( 42.773 24.695 4.739) 49.617 4.946 ( 6.410 3.701 1.366) 7.527 6.177 ( 79.778 46.060 -22.158) 94.747 7.462 ( -2.897 -1.673 0.342) 3.363 7.612 ( 9.099 5.253 -1.653) 10.636 9.322 ( -1.904 -1.099 -1.688) 2.772 10.214 ( -7.781 -4.493 -0.124) 8.986 ======================= Grid point 815 (135/234) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 5.046 2.914 10.005) 11.579 1.670 ( 23.356 13.484 0.894) 26.984 2.498 ( 43.301 25.000 3.831) 50.146 5.152 ( 10.937 6.315 1.362) 12.702 7.372 ( -4.561 -2.633 0.064) 5.267 7.477 ( 21.390 12.350 -2.586) 24.834 8.006 ( 32.690 18.874 -19.364) 42.424 9.266 ( -2.718 -1.569 -1.449) 3.457 9.997 ( -9.961 -5.751 -1.740) 11.633 ======================= Grid point 816 (136/234) ======================= q-point: ( 0.19 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 4.480 2.587 5.836) 7.798 2.137 ( 17.501 10.104 0.687) 20.220 3.391 ( 34.419 19.872 2.373) 39.815 5.407 ( 10.105 5.834 1.066) 11.717 7.276 ( -3.234 -1.867 0.114) 3.736 7.615 ( -0.288 -0.166 -0.453) 0.563 8.680 ( 18.315 10.574 -6.554) 22.141 9.208 ( -2.123 -1.226 -0.817) 2.584 9.816 ( -4.214 -2.433 -6.216) 7.894 ======================= Grid point 817 (137/234) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 5.594 3.230 0.868) 6.518 2.492 ( 13.763 7.946 0.048) 15.893 4.093 ( 27.153 15.677 0.339) 31.355 5.574 ( 4.089 2.361 0.422) 4.741 7.244 ( 0.468 0.270 0.689) 0.875 7.591 ( -0.888 -0.513 -3.436) 3.586 8.807 ( -4.668 -2.695 3.845) 6.621 9.179 ( -0.474 -0.274 0.070) 0.552 9.833 ( 4.152 2.397 -7.745) 9.108 ======================= Grid point 818 (138/234) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 7.265 4.194 -1.920) 8.605 2.784 ( 11.804 6.815 -0.597) 13.643 4.657 ( 22.154 12.791 -1.060) 25.603 5.612 ( 0.165 0.095 -0.026) 0.192 7.275 ( 1.473 0.850 1.169) 2.064 7.589 ( 0.722 0.417 -4.343) 4.423 8.613 ( -10.095 -5.828 4.198) 12.390 9.182 ( 0.839 0.484 -0.018) 0.968 9.914 ( 1.658 0.957 -4.269) 4.678 ======================= Grid point 819 (139/234) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 4.705 2.716 -1.494) 5.634 3.030 ( 9.365 5.407 -0.776) 10.841 5.104 ( 16.368 9.450 -1.456) 18.956 5.624 ( 1.486 0.858 -0.105) 1.719 7.281 ( -1.210 -0.698 1.141) 1.804 7.622 ( 2.119 1.224 -3.299) 4.108 8.396 ( -8.264 -4.771 2.909) 9.976 9.229 ( 3.572 2.063 -0.687) 4.182 9.887 ( -4.002 -2.311 -2.620) 5.312 ======================= Grid point 820 (140/234) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( 0.031 0.018 -0.071) 0.080 3.200 ( 5.106 2.948 -0.566) 5.923 5.391 ( 8.326 4.807 -1.355) 9.709 5.685 ( 3.413 1.970 -0.005) 3.941 7.227 ( -2.930 -1.692 0.734) 3.462 7.674 ( 1.704 0.984 -1.183) 2.296 8.242 ( -4.892 -2.824 1.903) 5.961 9.358 ( 7.728 4.462 -1.578) 9.062 9.740 ( -8.372 -4.834 -2.495) 9.984 ======================= Grid point 821 (141/234) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -2.305 -1.331 0.891) 2.807 3.254 ( -0.538 -0.310 -0.289) 0.685 5.482 ( -0.393 -0.227 -1.100) 1.191 5.748 ( 1.441 0.832 -0.066) 1.665 7.181 ( -0.440 -0.254 0.401) 0.648 7.655 ( -3.884 -2.243 0.677) 4.536 8.193 ( 0.915 0.528 1.060) 1.496 9.524 ( -8.518 -4.918 -1.642) 9.972 9.579 ( 9.677 5.587 -2.826) 11.525 ======================= Grid point 823 (142/234) ======================= q-point: (-0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -4.090 -2.362 0.921) 4.812 3.175 ( -6.138 -3.544 -0.031) 7.087 5.372 ( -9.242 -5.336 -0.778) 10.699 5.743 ( -1.620 -0.935 -0.618) 1.970 7.212 ( 2.662 1.537 0.574) 3.127 7.527 ( -5.957 -3.439 0.344) 6.888 8.273 ( 5.635 3.254 1.194) 6.616 9.329 ( -7.242 -4.181 -1.373) 8.474 9.811 ( 8.859 5.114 -2.184) 10.459 ======================= Grid point 824 (143/234) ======================= q-point: (-0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( -6.209 -3.585 -0.691) 7.202 2.987 ( -9.797 -5.656 0.146) 11.313 5.063 ( -17.257 -9.963 -0.539) 19.934 5.695 ( -2.179 -1.258 -0.881) 2.666 7.272 ( 1.980 1.143 0.764) 2.411 7.428 ( -2.132 -1.231 -1.141) 2.713 8.451 ( 10.070 5.814 2.014) 11.801 9.204 ( -3.531 -2.039 -0.690) 4.136 9.943 ( 1.832 1.058 -1.636) 2.674 ======================= Grid point 825 (144/234) ======================= q-point: (-0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -4.341 -2.506 -2.741) 5.712 2.741 ( -11.445 -6.608 0.366) 13.220 4.605 ( -22.120 -12.771 -0.150) 25.543 5.644 ( -2.509 -1.448 -0.161) 2.901 7.290 ( -0.375 -0.217 0.414) 0.599 7.433 ( 2.498 1.442 -2.735) 3.975 8.739 ( 14.791 8.539 2.987) 17.338 9.161 ( -0.458 -0.265 -0.647) 0.836 9.869 ( -8.639 -4.988 -1.685) 10.117 ======================= Grid point 826 (145/234) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -1.632 -0.943 -1.451) 2.379 2.458 ( -13.442 -7.761 0.946) 15.551 4.055 ( -25.950 -14.982 0.820) 29.976 5.559 ( -5.390 -3.112 1.157) 6.331 7.274 ( -0.452 -0.261 -0.334) 0.619 7.539 ( 6.420 3.707 -3.787) 8.325 9.099 ( 13.809 7.972 4.263) 16.505 9.185 ( 4.462 2.576 -2.917) 5.921 9.534 ( -20.596 -11.891 -3.242) 24.003 ======================= Grid point 827 (146/234) ======================= q-point: (-0.19 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( -3.392 -1.959 3.490) 5.246 2.104 ( -17.831 -10.295 1.920) 20.679 3.387 ( -32.866 -18.975 2.123) 38.010 5.384 ( -9.675 -5.586 2.081) 11.364 7.292 ( 2.282 1.317 -0.781) 2.748 7.689 ( 5.156 2.977 -2.629) 6.509 8.891 ( -34.635 -19.997 -13.660) 42.262 9.206 ( 2.345 1.354 0.071) 2.709 9.529 ( 17.156 9.905 2.626) 19.984 ======================= Grid point 828 (147/234) ======================= q-point: (-0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -5.442 -3.142 8.906) 10.900 1.625 ( -23.941 -13.823 2.909) 27.798 2.527 ( -42.036 -24.270 2.689) 48.614 5.143 ( -10.411 -6.011 2.134) 12.210 7.370 ( 4.080 2.356 -0.534) 4.741 7.638 ( -22.862 -13.200 -0.300) 26.401 7.948 ( -36.614 -21.139 -25.087) 49.161 9.267 ( 2.752 1.589 -1.203) 3.398 9.910 ( 15.381 8.880 1.292) 17.807 ======================= Grid point 829 (148/234) ======================= q-point: (-0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -25.312 -14.614 3.403) 29.425 1.314 ( -8.250 -4.763 11.544) 14.967 1.501 ( -42.223 -24.378 3.051) 48.851 4.945 ( -6.277 -3.624 1.756) 7.458 6.187 ( -81.652 -47.142 -22.851) 97.013 7.457 ( 3.014 1.740 0.032) 3.480 7.621 ( -9.148 -5.282 -1.499) 10.669 9.323 ( 1.864 1.076 -1.659) 2.717 10.202 ( 9.270 5.352 0.298) 10.708 ======================= Grid point 831 (149/234) ======================= q-point: ( 0.06 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 3.547 5.668 10.525) 12.469 1.528 ( 17.000 25.201 2.177) 30.477 2.223 ( 23.618 44.231 3.207) 50.244 5.101 ( 6.965 11.549 1.767) 13.602 7.329 ( 22.964 49.161 -12.892) 55.770 7.399 ( -1.616 -2.828 -0.430) 3.286 7.815 ( 12.170 17.657 -13.245) 25.205 9.283 ( -1.571 -2.641 -1.466) 3.405 10.029 ( -4.917 -13.521 -0.024) 14.388 ======================= Grid point 832 (150/234) ======================= q-point: ( 0.12 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 3.537 4.039 7.223) 9.000 2.033 ( 13.872 20.851 1.503) 25.090 3.065 ( 29.275 30.016 2.715) 42.016 5.384 ( 8.292 16.505 1.624) 18.542 7.300 ( -3.214 -4.248 -0.471) 5.348 7.642 ( -1.229 3.709 0.852) 4.000 8.490 ( 22.031 25.960 -14.534) 37.021 9.226 ( -1.933 -2.387 -0.974) 3.222 9.811 ( -3.760 -12.425 -2.872) 13.296 ======================= Grid point 833 (151/234) ======================= q-point: ( 0.19 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 4.022 3.338 2.668) 5.868 2.425 ( 9.915 17.868 0.983) 20.458 3.801 ( 26.694 20.938 0.907) 33.938 5.661 ( 1.739 19.194 1.057) 19.301 7.226 ( -0.479 -2.960 -0.142) 3.001 7.611 ( -2.209 -0.694 -2.187) 3.185 8.851 ( 0.729 6.072 0.912) 6.184 9.180 ( -0.763 -1.533 -0.095) 1.715 9.721 ( 5.634 -6.714 -7.694) 11.662 ======================= Grid point 834 (152/234) ======================= q-point: ( 0.25 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 6.300 4.213 -1.083) 7.656 2.748 ( 7.529 17.484 0.215) 19.037 4.412 ( 22.918 16.644 -0.788) 28.336 5.800 ( -7.614 19.542 0.326) 20.976 7.231 ( 3.004 -1.480 0.562) 3.396 7.581 ( -0.184 -0.739 -3.849) 3.924 8.742 ( -10.440 -3.456 4.437) 11.859 9.167 ( 0.539 -0.851 0.262) 1.041 9.811 ( 8.135 -4.380 -5.715) 10.864 ======================= Grid point 835 (153/234) ======================= q-point: ( 0.31 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 6.331 3.497 -1.796) 7.453 3.037 ( 5.068 18.483 -0.370) 19.169 4.922 ( 18.229 13.998 -1.498) 23.032 5.826 ( -10.884 20.055 0.079) 22.818 7.265 ( 1.798 -1.703 0.849) 2.618 7.589 ( 1.819 -0.630 -3.584) 4.068 8.516 ( -10.483 -3.580 3.413) 11.591 9.188 ( 2.522 0.257 -0.302) 2.553 9.859 ( 2.848 -5.952 -3.030) 7.261 ======================= Grid point 836 (154/234) ======================= q-point: ( 0.38 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 2.532 0.447 -0.629) 2.647 3.277 ( 0.470 19.176 -0.482) 19.187 5.298 ( 10.980 9.987 -1.415) 14.909 5.855 ( -8.965 20.762 0.195) 22.616 7.244 ( -1.433 -2.821 0.606) 3.222 7.630 ( 3.343 -0.596 -2.030) 3.956 8.330 ( -7.870 -1.615 2.302) 8.357 9.272 ( 6.048 2.331 -1.164) 6.586 9.787 ( -3.402 -7.117 -2.361) 8.234 ======================= Grid point 837 (155/234) ======================= q-point: ( 0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( -0.824 -1.638 0.470) 1.893 3.415 ( -6.414 17.988 -0.302) 19.099 5.488 ( 2.434 4.786 -1.125) 5.486 5.918 ( -8.082 19.969 0.323) 21.545 7.184 ( -1.458 -2.436 0.156) 2.844 7.661 ( 0.599 -2.435 0.076) 2.509 8.224 ( -3.585 1.336 1.363) 4.062 9.445 ( 9.990 4.081 -1.946) 10.966 9.615 ( -7.565 -7.188 -2.339) 10.694 ======================= Grid point 838 (156/234) ======================= q-point: (-0.50 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -2.481 -1.897 0.981) 3.274 3.404 ( -13.405 14.208 -0.041) 19.534 5.479 ( -6.162 -0.116 -0.837) 6.220 5.949 ( -10.715 18.250 -0.013) 21.163 7.172 ( 2.053 -0.709 0.112) 2.174 7.583 ( -4.644 -4.631 0.856) 6.614 8.244 ( 2.014 4.725 0.923) 5.219 9.410 ( -7.864 -5.917 -1.790) 10.003 9.672 ( 11.233 2.942 -2.208) 11.820 ======================= Grid point 839 (157/234) ======================= q-point: (-0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( -5.268 -2.054 0.377) 5.667 3.247 ( -17.822 9.408 0.212) 20.154 5.270 ( -15.138 -4.838 -0.686) 15.908 5.921 ( -12.799 17.714 -0.565) 21.861 7.222 ( 3.576 -0.696 0.405) 3.666 7.465 ( -3.580 -2.402 -0.179) 4.315 8.372 ( 6.095 6.821 1.429) 9.258 9.248 ( -4.947 -3.784 -1.061) 6.318 9.850 ( 7.692 -1.752 -1.747) 8.081 ======================= Grid point 840 (158/234) ======================= q-point: (-0.38 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -6.683 -1.443 -1.579) 7.017 3.001 ( -18.933 5.770 0.462) 19.798 4.877 ( -21.938 -8.651 -0.607) 23.590 5.871 ( -13.225 17.315 -0.373) 21.791 7.258 ( 2.178 -2.310 0.191) 3.181 7.430 ( -0.003 1.247 -1.569) 2.004 8.597 ( 11.160 8.777 2.390) 14.398 9.168 ( -1.452 -1.577 -0.684) 2.250 9.872 ( 0.062 -8.281 -1.377) 8.395 ======================= Grid point 841 (159/234) ======================= q-point: (-0.31 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -3.849 -0.016 -2.342) 4.505 2.720 ( -18.943 3.347 0.926) 19.259 4.368 ( -25.550 -10.703 -0.093) 27.702 5.796 ( -14.516 14.483 0.695) 20.518 7.254 ( 0.830 -2.976 -0.385) 3.113 7.485 ( 3.761 3.347 -3.030) 5.875 8.922 ( 15.247 9.379 3.585) 18.256 9.160 ( 1.171 0.366 -1.271) 1.767 9.675 ( -10.437 -13.810 -2.338) 17.468 ======================= Grid point 842 (160/234) ======================= q-point: (-0.25 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -2.704 -0.256 0.818) 2.837 2.405 ( -20.796 1.327 1.662) 20.904 3.780 ( -30.355 -11.723 1.111) 32.559 5.637 ( -17.425 8.250 1.836) 19.367 7.251 ( 2.225 -1.699 -0.959) 2.959 7.613 ( 6.375 3.085 -3.232) 7.785 9.160 ( 1.584 -0.740 -0.073) 1.750 9.239 ( -21.237 -14.909 -4.386) 26.316 9.330 ( 15.439 9.703 -0.583) 18.244 ======================= Grid point 843 (161/234) ======================= q-point: (-0.19 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( -5.087 -1.032 6.167) 8.061 2.014 ( -25.736 0.035 2.286) 25.837 3.069 ( -39.547 -10.534 2.423) 40.998 5.373 ( -18.048 2.026 2.161) 18.289 7.306 ( 4.703 0.113 -0.891) 4.788 7.705 ( 0.995 -1.844 -0.124) 2.099 8.538 ( -40.649 -11.989 -17.327) 45.786 9.226 ( 3.119 0.518 -0.669) 3.232 9.705 ( 16.821 7.417 0.633) 18.395 ======================= Grid point 848 (162/234) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 2.527 3.300 2.730) 4.973 2.440 ( 11.853 19.521 1.999) 22.925 3.654 ( 17.299 28.805 0.967) 33.615 5.756 ( 12.182 19.175 1.931) 22.799 7.221 ( -2.802 -3.169 -1.147) 4.383 7.639 ( -2.521 -3.245 -1.959) 4.552 8.955 ( 0.397 19.462 -3.250) 19.736 9.177 ( -1.123 -2.204 0.249) 2.486 9.532 ( 3.445 -14.453 -4.628) 15.562 ======================= Grid point 849 (163/234) ======================= q-point: ( 0.19 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 4.687 3.995 -0.413) 6.172 2.815 ( 8.791 20.765 1.535) 22.602 4.227 ( 19.693 22.105 -0.794) 29.615 6.104 ( 2.113 23.230 1.180) 23.355 7.169 ( 0.626 -2.464 -0.674) 2.630 7.578 ( -0.989 -2.657 -3.014) 4.138 8.916 ( -11.581 0.500 4.172) 12.319 9.153 ( -0.340 -0.955 0.873) 1.338 9.576 ( 10.917 -7.043 -6.844) 14.685 ======================= Grid point 850 (164/234) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 6.037 4.257 -1.520) 7.542 3.166 ( 6.209 23.910 0.806) 24.716 4.763 ( 18.537 18.577 -1.714) 26.300 6.272 ( -9.930 25.339 0.428) 27.218 7.192 ( 3.804 -2.147 0.050) 4.368 7.552 ( 0.774 -2.370 -2.985) 3.889 8.692 ( -12.600 -0.934 3.565) 13.128 9.151 ( 1.330 -0.518 0.147) 1.435 9.678 ( 8.874 -8.320 -3.611) 12.689 ======================= Grid point 851 (165/234) ======================= q-point: ( 0.31 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 3.902 1.319 -0.841) 4.204 3.497 ( 2.376 27.015 0.251) 27.120 5.210 ( 13.363 14.581 -1.596) 19.842 6.316 ( -13.527 26.341 0.427) 29.615 7.218 ( 1.248 -2.762 0.060) 3.031 7.558 ( 2.887 -2.533 -2.028) 4.343 8.490 ( -10.973 1.521 2.476) 11.351 9.199 ( 4.185 1.096 -0.797) 4.399 9.702 ( 3.840 -9.061 -2.204) 10.085 ======================= Grid point 852 (166/234) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 0.769 -2.022 -0.019) 2.164 3.759 ( -4.803 28.106 0.091) 28.513 5.490 ( 5.298 8.834 -1.042) 10.354 6.352 ( -12.615 26.275 0.714) 29.155 7.182 ( -1.373 -3.081 -0.395) 3.396 7.592 ( 3.627 -3.318 -0.461) 4.937 8.351 ( -8.161 4.421 1.649) 9.427 9.322 ( 7.808 2.485 -1.693) 8.367 9.628 ( -2.303 -8.244 -1.952) 8.780 ======================= Grid point 853 (167/234) ======================= q-point: ( 0.44 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( -0.436 -2.679 0.456) 2.752 3.860 ( -14.774 25.126 0.195) 29.148 5.573 ( -2.519 3.597 -0.632) 4.437 6.392 ( -12.867 25.000 0.710) 28.126 7.139 ( 0.062 -1.852 -0.679) 1.973 7.579 ( -0.580 -5.465 0.923) 5.573 8.313 ( -3.216 8.016 0.858) 8.679 9.460 ( -2.387 -6.799 -2.559) 7.647 9.517 ( 6.339 1.378 -1.293) 6.615 ======================= Grid point 855 (168/234) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( -1.985 -1.601 0.612) 2.622 3.749 ( -22.742 18.680 0.420) 29.434 5.475 ( -11.061 -0.417 -0.599) 11.085 6.395 ( -15.003 23.983 0.192) 28.289 7.154 ( 2.814 -1.048 -0.331) 3.021 7.488 ( -2.758 -4.433 0.650) 5.262 8.390 ( 1.148 10.115 0.820) 10.213 9.298 ( -5.782 -5.166 -1.538) 7.905 9.674 ( 9.016 -3.161 -1.566) 9.682 ======================= Grid point 856 (169/234) ======================= q-point: (-0.44 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( -5.404 -0.312 -0.205) 5.417 3.481 ( -25.279 12.398 0.738) 28.165 5.181 ( -20.100 -4.035 -0.934) 20.522 6.356 ( -16.645 23.088 -0.057) 28.463 7.189 ( 2.658 -2.335 -0.142) 3.541 7.437 ( -0.059 -0.377 -0.510) 0.637 8.548 ( 5.288 10.805 1.489) 12.121 9.183 ( -2.847 -2.613 -1.077) 4.012 9.731 ( 4.787 -10.023 -1.095) 11.162 ======================= Grid point 857 (170/234) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -6.547 1.062 -1.601) 6.822 3.152 ( -24.068 7.623 1.214) 25.275 4.730 ( -25.689 -5.608 -1.127) 26.318 6.272 ( -18.340 19.564 0.552) 26.822 7.195 ( 1.681 -3.710 -0.598) 4.117 7.467 ( 2.064 2.276 -1.883) 3.603 8.788 ( 10.508 9.513 2.816) 14.452 9.147 ( 0.199 -0.357 -1.065) 1.140 9.636 ( -1.870 -13.827 -1.462) 14.030 ======================= Grid point 858 (171/234) ======================= q-point: (-0.31 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -4.593 1.296 -0.993) 4.875 2.808 ( -22.483 3.589 1.774) 22.837 4.209 ( -28.790 -4.265 -0.521) 29.109 6.086 ( -21.391 10.838 1.554) 24.030 7.187 ( 2.055 -3.103 -1.182) 3.905 7.548 ( 4.257 2.590 -2.902) 5.766 9.052 ( 10.490 0.857 4.475) 11.437 9.182 ( 3.784 -0.346 0.644) 3.854 9.424 ( -8.570 -4.605 -6.426) 11.660 ======================= Grid point 866 (172/234) ======================= q-point: ( 0.19 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 5.286 4.532 -1.347) 7.092 3.240 ( 12.851 21.808 1.618) 25.364 4.679 ( 14.457 23.070 -1.720) 27.280 6.508 ( 9.965 15.950 0.962) 18.831 7.138 ( -0.846 -0.526 -0.770) 1.259 7.513 ( 0.422 -3.583 -2.312) 4.285 8.874 ( -7.209 -4.427 3.492) 9.152 9.144 ( -0.770 -0.142 0.107) 0.790 9.482 ( 2.742 -1.633 -3.570) 4.788 ======================= Grid point 867 (173/234) ======================= q-point: ( 0.25 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 4.043 2.158 -0.745) 4.643 3.677 ( 9.383 26.966 1.174) 28.576 5.137 ( 13.666 18.374 -1.810) 22.971 6.717 ( -4.261 17.765 0.390) 18.273 7.153 ( 2.906 -1.702 -0.281) 3.379 7.490 ( 1.261 -3.599 -1.471) 4.088 8.720 ( -10.329 3.573 2.272) 11.163 9.157 ( 1.873 1.231 -0.601) 2.320 9.509 ( 6.071 -7.718 -2.001) 10.022 ======================= Grid point 868 (174/234) ======================= q-point: ( 0.31 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 1.301 -2.007 -0.344) 2.416 4.079 ( 3.061 30.623 0.808) 30.786 5.478 ( 7.800 11.531 -1.084) 13.964 6.773 ( -8.476 17.946 0.549) 19.855 7.165 ( 0.384 -2.385 -0.651) 2.502 7.490 ( 3.185 -4.174 -0.481) 5.272 8.593 ( -11.237 8.816 1.654) 14.378 9.233 ( 4.898 1.905 -1.530) 5.473 9.526 ( 4.271 -7.806 -1.411) 9.009 ======================= Grid point 869 (175/234) ======================= q-point: ( 0.38 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 0.473 -3.786 -0.356) 3.832 4.348 ( -8.326 29.927 0.677) 31.071 5.629 ( 0.955 4.541 -0.330) 4.652 6.802 ( -8.543 17.366 0.746) 19.368 7.132 ( -1.030 -1.794 -1.145) 2.365 7.499 ( 2.824 -5.761 0.622) 6.446 8.524 ( -8.763 12.661 1.021) 15.432 9.341 ( 6.221 -2.154 -2.004) 6.882 9.496 ( -0.318 -3.406 -1.232) 3.635 ======================= Grid point 870 (176/234) ======================= q-point: (-0.56 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 1.080 -2.482 -0.166) 2.712 4.350 ( -21.773 22.524 0.716) 31.336 5.622 ( -4.975 1.175 -0.143) 5.114 6.819 ( -9.178 16.443 0.552) 18.839 7.115 ( 0.681 -0.653 -1.026) 1.394 7.463 ( 0.017 -5.632 0.987) 5.718 8.546 ( -4.750 14.799 0.536) 15.551 9.321 ( -2.285 -6.530 -1.756) 7.138 9.518 ( 4.592 -1.891 -1.168) 5.102 ======================= Grid point 871 (177/234) ======================= q-point: (-0.50 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -0.717 -0.332 0.045) 0.792 4.080 ( -28.489 13.011 0.939) 31.334 5.463 ( -14.358 -0.636 -0.706) 14.390 6.804 ( -11.144 15.376 0.168) 18.990 7.132 ( 1.736 -1.135 -0.441) 2.120 7.422 ( 0.508 -1.897 0.273) 1.982 8.639 ( -1.373 13.720 0.715) 13.807 9.213 ( -3.580 -3.165 -1.550) 5.023 9.546 ( 4.435 -8.932 -0.742) 10.000 ======================= Grid point 872 (178/234) ======================= q-point: (-0.44 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -4.640 1.422 -0.543) 4.883 3.675 ( -28.291 5.686 1.308) 28.886 5.123 ( -23.045 -1.355 -1.524) 23.135 6.726 ( -14.254 11.475 0.342) 18.302 7.139 ( 1.039 -2.115 -0.405) 2.391 7.447 ( 2.309 1.338 -0.909) 2.819 8.761 ( 2.875 7.730 1.772) 8.436 9.152 ( -1.425 -0.387 -1.312) 1.975 9.504 ( 2.316 -9.590 -0.892) 9.906 ======================= Grid point 883 (179/234) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 0.829 -1.060 -0.335) 1.387 4.215 ( 15.061 26.425 1.208) 30.439 5.460 ( 8.140 13.058 -1.034) 15.422 6.958 ( 2.604 6.985 0.038) 7.454 7.125 ( 1.038 -1.146 -0.348) 1.585 7.421 ( 0.363 -3.016 -0.129) 3.040 8.803 ( -0.315 3.552 1.245) 3.777 9.188 ( 1.959 1.200 -1.890) 2.974 9.414 ( -0.950 -0.830 -0.542) 1.373 ======================= Grid point 884 (180/234) ======================= q-point: ( 0.31 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( -0.359 -3.734 -0.915) 3.861 4.682 ( 5.460 29.144 1.088) 29.671 5.633 ( 2.519 3.105 -0.139) 4.001 7.015 ( -2.558 7.084 0.177) 7.534 7.126 ( 0.186 -1.462 -0.913) 1.734 7.401 ( 1.590 -4.340 0.452) 4.644 8.806 ( -7.092 11.136 0.960) 13.237 9.227 ( 3.683 -3.595 -1.728) 5.429 9.447 ( 3.163 0.782 -0.850) 3.367 ======================= Grid point 885 (181/234) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 1.319 -2.981 -1.272) 3.499 4.900 ( -13.611 24.139 0.991) 27.730 5.649 ( 1.229 -2.745 0.399) 3.034 7.032 ( -3.174 6.522 0.169) 7.255 7.111 ( -0.468 -0.461 -1.126) 1.304 7.387 ( 1.954 -4.724 0.826) 5.178 8.807 ( -7.006 13.962 0.500) 15.629 9.235 ( 3.058 -6.753 -1.150) 7.502 9.488 ( -0.019 0.702 -1.195) 1.386 ======================= Grid point 887 (182/234) ======================= q-point: (-0.56 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 2.724 -0.646 -0.820) 2.917 4.687 ( -27.975 9.544 1.059) 29.577 5.627 ( -4.122 -0.179 0.006) 4.126 7.030 ( -4.234 5.005 -0.048) 6.556 7.108 ( 0.503 -0.007 -0.677) 0.843 7.383 ( 1.800 -1.816 0.628) 2.633 8.830 ( -5.255 10.435 0.462) 11.693 9.208 ( 0.786 -4.165 -1.431) 4.474 9.456 ( -1.810 -3.129 -0.769) 3.696 ======================= Grid point 901 (183/234) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -0.949 -1.826 -1.768) 2.713 5.193 ( 11.502 20.303 1.065) 23.359 5.578 ( -4.478 -8.140 0.687) 9.316 7.093 ( 0.359 1.483 -0.350) 1.566 7.107 ( 0.342 -0.391 -0.759) 0.920 7.338 ( -0.777 -1.655 0.692) 1.955 8.987 ( 2.796 6.200 0.232) 6.805 9.133 ( -1.788 -4.331 -0.664) 4.732 9.494 ( 1.107 2.073 -1.149) 2.616 ======================= Grid point 1084 (184/234) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.000 0.000 -0.138) 0.138 0.698 ( 0.000 0.000 -0.138) 0.138 1.479 ( 0.000 0.000 4.821) 4.821 4.887 ( 0.000 0.000 0.335) 0.335 4.887 ( 0.000 -0.000 0.335) 0.335 7.505 ( -0.000 -0.000 0.413) 0.413 7.505 ( 0.000 0.000 0.413) 0.413 9.321 ( 0.000 0.000 -0.683) 0.683 10.310 ( 0.000 0.000 -0.013) 0.013 ======================= Grid point 1085 (185/234) ======================= q-point: ( 0.06 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 25.875 14.939 -0.470) 29.882 1.479 ( 37.234 21.497 4.024) 43.182 1.514 ( 13.136 7.584 1.924) 15.290 4.962 ( 6.488 3.746 0.444) 7.505 5.918 ( 71.847 41.481 -6.096) 83.185 7.468 ( -3.172 -1.831 0.111) 3.665 7.597 ( 6.307 3.641 -0.162) 7.284 9.300 ( -1.771 -1.022 -0.617) 2.136 10.210 ( -8.301 -4.792 -0.232) 9.588 ======================= Grid point 1086 (186/234) ======================= q-point: ( 0.12 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 2.655 1.533 3.130) 4.381 1.676 ( 23.527 13.584 -0.147) 27.168 2.556 ( 42.952 24.799 1.855) 49.632 5.169 ( 10.881 6.282 0.486) 12.574 7.373 ( -4.687 -2.706 -0.107) 5.413 7.448 ( 43.716 25.239 0.684) 50.483 7.760 ( 17.461 10.081 -7.161) 21.396 9.250 ( -2.311 -1.334 -0.327) 2.688 9.963 ( -12.216 -7.053 -1.698) 14.208 ======================= Grid point 1087 (187/234) ======================= q-point: ( 0.19 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.786 0.454 0.544) 1.059 2.143 ( 17.241 9.954 -0.108) 19.908 3.428 ( 33.013 19.060 1.010) 38.133 5.419 ( 9.727 5.616 0.211) 11.233 7.279 ( -2.867 -1.655 0.160) 3.314 7.600 ( -3.551 -2.050 -0.300) 4.111 8.621 ( 30.609 17.672 0.523) 35.348 9.205 ( -1.338 -0.772 0.257) 1.566 9.700 ( -8.932 -5.157 -5.847) 11.856 ======================= Grid point 1088 (188/234) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 2.069 1.194 -3.232) 4.019 2.487 ( 13.223 7.634 -0.471) 15.275 4.095 ( 25.763 14.874 -0.341) 29.751 5.578 ( 3.884 2.242 0.035) 4.485 7.258 ( 0.892 0.515 0.656) 1.221 7.515 ( -2.866 -1.655 -3.478) 4.801 8.913 ( -3.550 -2.050 7.018) 8.128 9.189 ( -0.761 -0.440 0.440) 0.983 9.684 ( 7.684 4.436 -7.507) 11.622 ======================= Grid point 1089 (189/234) ======================= q-point: ( 0.31 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 6.801 3.927 -5.627) 9.661 2.768 ( 11.463 6.618 -0.934) 13.269 4.637 ( 21.601 12.471 -1.156) 24.970 5.617 ( 0.420 0.243 0.611) 0.780 7.294 ( 1.424 0.822 0.611) 1.754 7.487 ( 0.465 0.268 -5.315) 5.342 8.698 ( -11.756 -6.787 4.310) 14.243 9.180 ( 0.359 0.207 -0.598) 0.728 9.857 ( 4.678 2.701 -1.517) 5.610 ======================= Grid point 1090 (190/234) ======================= q-point: ( 0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 6.483 3.743 -4.515) 8.742 3.012 ( 9.497 5.483 -1.003) 11.012 5.080 ( 16.503 9.528 -1.084) 19.087 5.635 ( 1.667 0.962 1.276) 2.310 7.295 ( -1.533 -0.885 0.165) 1.778 7.532 ( 3.388 1.956 -5.378) 6.650 8.448 ( -9.388 -5.420 2.208) 11.063 9.216 ( 3.000 1.732 -0.829) 3.562 9.869 ( -3.430 -1.980 0.782) 4.037 ======================= Grid point 1091 (191/234) ======================= q-point: ( 0.44 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 1.857 1.072 -1.831) 2.820 3.188 ( 5.448 3.146 -0.610) 6.321 5.372 ( 8.592 4.961 -0.649) 9.943 5.696 ( 3.196 1.845 1.122) 3.857 7.233 ( -3.182 -1.837 -0.121) 3.676 7.629 ( 4.230 2.442 -3.366) 5.932 8.275 ( -5.562 -3.211 1.307) 6.554 9.328 ( 6.903 3.985 -1.341) 8.083 9.721 ( -8.714 -5.031 0.729) 10.088 ======================= Grid point 1092 (192/234) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( -1.026 -0.593 0.689) 1.371 3.250 ( -0.209 -0.121 -0.113) 0.267 5.469 ( -0.129 -0.074 -0.297) 0.332 5.748 ( 0.656 0.379 0.014) 0.758 7.186 ( -0.245 -0.141 0.125) 0.309 7.669 ( -1.792 -1.034 0.534) 2.137 8.210 ( 0.361 0.208 0.525) 0.670 9.503 ( -8.666 -5.003 -0.237) 10.010 9.530 ( 9.341 5.393 -1.992) 10.968 ======================= Grid point 1094 (193/234) ======================= q-point: (-0.44 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -3.797 -2.192 2.659) 5.128 3.178 ( -5.855 -3.380 0.358) 6.770 5.365 ( -8.947 -5.165 0.045) 10.331 5.722 ( -2.400 -1.386 -1.397) 3.103 7.225 ( 3.010 1.738 0.670) 3.540 7.562 ( -6.105 -3.524 3.094) 7.698 8.287 ( 5.858 3.382 0.142) 6.766 9.314 ( -6.709 -3.874 -0.018) 7.747 9.760 ( 9.090 5.248 -2.841) 10.874 ======================= Grid point 1095 (194/234) ======================= q-point: (-0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( -7.544 -4.355 3.388) 9.346 2.995 ( -9.665 -5.580 0.684) 11.181 5.064 ( -16.912 -9.764 0.529) 19.535 5.667 ( -1.962 -1.133 -1.831) 2.913 7.288 ( 1.854 1.070 0.748) 2.267 7.446 ( -3.336 -1.926 3.026) 4.899 8.471 ( 10.288 5.939 -0.064) 11.879 9.201 ( -3.146 -1.816 0.423) 3.657 9.904 ( 2.590 1.495 -2.330) 3.792 ======================= Grid point 1096 (195/234) ======================= q-point: (-0.31 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -5.776 -3.335 2.168) 7.014 2.752 ( -11.303 -6.526 0.737) 13.072 4.615 ( -21.644 -12.496 1.013) 25.013 5.633 ( -1.393 -0.804 -0.876) 1.831 7.297 ( -0.962 -0.555 0.202) 1.129 7.417 ( 0.879 0.508 1.467) 1.784 8.757 ( 14.212 8.205 -1.321) 16.464 9.161 ( -0.546 -0.315 0.825) 1.038 9.850 ( -7.703 -4.447 -0.477) 8.907 ======================= Grid point 1097 (196/234) ======================= q-point: (-0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -0.170 -0.098 0.777) 0.802 2.475 ( -13.043 -7.530 0.760) 15.080 4.078 ( -25.308 -14.612 1.287) 29.252 5.575 ( -4.393 -2.536 0.440) 5.091 7.267 ( -0.902 -0.521 -0.369) 1.105 7.487 ( 5.074 2.930 -0.888) 5.926 9.059 ( 7.134 4.119 -7.496) 11.138 9.177 ( 2.981 1.721 1.894) 3.930 9.560 ( -14.828 -8.561 4.857) 17.798 ======================= Grid point 1098 (197/234) ======================= q-point: (-0.19 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -0.010 -0.006 1.651) 1.651 2.133 ( -17.265 -9.968 0.986) 19.961 3.424 ( -32.421 -18.718 1.330) 37.460 5.413 ( -9.519 -5.496 0.870) 11.026 7.282 ( 2.444 1.411 -0.265) 2.835 7.625 ( 5.849 3.377 -2.958) 7.373 8.694 ( -37.040 -21.385 -6.967) 43.334 9.209 ( 1.150 0.664 -0.005) 1.328 9.599 ( 13.887 8.017 4.577) 16.675 ======================= Grid point 1099 (198/234) ======================= q-point: (-0.12 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 617 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -2.537 -1.465 3.589) 4.633 1.664 ( -23.636 -13.647 1.225) 27.321 2.564 ( -42.526 -24.552 0.945) 49.113 5.169 ( -10.700 -6.178 0.591) 12.369 7.369 ( 4.514 2.606 0.221) 5.217 7.543 ( -61.520 -35.519 -9.163) 71.626 7.700 ( -1.452 -0.838 -0.938) 1.921 9.252 ( 2.239 1.292 -0.466) 2.626 9.934 ( 14.067 8.122 1.342) 16.299 ======================= Grid point 1100 (199/234) ======================= q-point: (-0.06 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 616 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -25.742 -14.862 1.004) 29.742 1.468 ( -26.586 -15.350 4.624) 31.045 1.535 ( -23.719 -13.694 0.205) 27.389 4.964 ( -6.514 -3.761 0.357) 7.531 5.920 ( -72.404 -41.802 -6.358) 83.846 7.464 ( 3.302 1.907 0.486) 3.844 7.602 ( -6.407 -3.699 -0.619) 7.424 9.300 ( 1.728 0.998 -0.648) 2.098 10.206 ( 8.795 5.078 0.168) 10.157 ======================= Grid point 1102 (200/234) ======================= q-point: ( 0.06 0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 8.909 14.734 2.658) 17.422 1.558 ( 9.082 14.832 1.769) 17.482 2.268 ( 24.875 44.030 1.258) 50.586 5.123 ( 6.846 11.922 0.521) 13.757 7.119 ( 36.598 66.451 -6.374) 76.130 7.398 ( -2.403 -4.578 0.083) 5.171 7.689 ( 2.603 3.600 -2.382) 5.041 9.265 ( -1.382 -2.275 -0.485) 2.705 10.027 ( -6.517 -12.962 -0.110) 14.509 ======================= Grid point 1103 (201/234) ======================= q-point: ( 0.12 0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 1.166 1.169 1.814) 2.453 2.051 ( 13.197 21.662 0.409) 25.369 3.108 ( 28.757 28.853 1.311) 40.758 5.404 ( 7.827 16.785 0.488) 18.526 7.294 ( -2.921 -4.736 -0.132) 5.566 7.651 ( -3.301 0.132 0.574) 3.353 8.302 ( 32.793 34.779 -4.669) 48.029 9.217 ( -1.487 -1.770 -0.049) 2.312 9.761 ( -8.222 -12.878 -2.350) 15.458 ======================= Grid point 1104 (202/234) ======================= q-point: ( 0.19 0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 0.742 0.628 -1.301) 1.624 2.437 ( 8.945 18.477 0.186) 20.529 3.814 ( 25.540 19.579 0.189) 32.182 5.672 ( 1.042 19.240 0.083) 19.268 7.227 ( 0.391 -3.327 0.239) 3.359 7.561 ( -4.270 -2.046 -2.083) 5.173 8.914 ( 7.807 10.517 5.509) 14.209 9.189 ( -0.164 -0.772 0.756) 1.093 9.571 ( 2.708 -7.218 -7.944) 11.069 ======================= Grid point 1105 (203/234) ======================= q-point: ( 0.25 0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 4.303 3.529 -4.416) 7.104 2.747 ( 6.463 18.012 -0.309) 19.139 4.397 ( 22.191 15.801 -0.906) 27.257 5.804 ( -7.671 19.584 0.099) 21.033 7.241 ( 3.543 -1.964 0.446) 4.075 7.496 ( -1.490 -0.453 -4.081) 4.368 8.843 ( -11.615 -4.459 5.695) 13.683 9.172 ( -0.080 -1.197 -0.368) 1.255 9.716 ( 11.927 -1.541 -3.881) 12.637 ======================= Grid point 1106 (204/234) ======================= q-point: ( 0.31 0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 6.864 4.860 -4.831) 9.699 3.026 ( 4.437 19.037 -0.701) 19.560 4.896 ( 18.247 13.840 -1.201) 22.934 5.835 ( -10.538 20.265 0.847) 22.857 7.274 ( 1.938 -2.427 0.031) 3.106 7.500 ( 1.714 0.665 -4.880) 5.215 8.581 ( -11.797 -4.599 3.034) 13.021 9.180 ( 2.044 -0.060 -0.717) 2.167 9.829 ( 4.335 -4.996 -0.025) 6.615 ======================= Grid point 1107 (205/234) ======================= q-point: ( 0.38 0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 4.016 1.945 -2.829) 5.283 3.265 ( 0.385 19.699 -0.637) 19.713 5.277 ( 11.278 10.204 -0.842) 15.232 5.870 ( -8.968 21.015 1.302) 22.886 7.247 ( -1.408 -3.571 -0.307) 3.851 7.566 ( 4.676 1.141 -4.184) 6.378 8.370 ( -8.588 -2.099 1.678) 8.999 9.251 ( 5.367 1.873 -1.011) 5.773 9.771 ( -3.462 -7.156 0.810) 7.990 ======================= Grid point 1108 (206/234) ======================= q-point: ( 0.44 0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 0.554 -0.825 -0.440) 1.087 3.409 ( -6.268 18.386 -0.268) 19.427 5.473 ( 2.636 5.092 -0.420) 5.749 5.930 ( -8.738 20.059 0.774) 21.893 7.183 ( -1.172 -2.967 -0.274) 3.202 7.649 ( 2.970 -0.659 -1.351) 3.328 8.248 ( -4.332 0.815 0.959) 4.511 9.406 ( 9.218 3.645 -1.749) 10.065 9.595 ( -7.797 -7.140 0.317) 10.577 ======================= Grid point 1109 (207/234) ======================= q-point: (-0.50 0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -1.513 -1.709 1.604) 2.790 3.405 ( -13.189 14.507 0.140) 19.606 5.470 ( -6.004 0.122 -0.115) 6.006 5.943 ( -11.860 18.156 -0.564) 21.694 7.176 ( 2.722 -0.846 0.318) 2.868 7.614 ( -3.841 -4.207 2.097) 6.070 8.256 ( 1.976 4.526 0.167) 4.942 9.389 ( -7.440 -5.793 -0.170) 9.431 9.624 ( 10.856 3.239 -2.442) 11.589 ======================= Grid point 1110 (208/234) ======================= q-point: (-0.44 0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( -5.552 -2.624 2.909) 6.795 3.254 ( -17.653 9.632 0.510) 20.116 5.266 ( -14.894 -4.814 0.215) 15.654 5.899 ( -13.401 18.061 -1.524) 22.541 7.235 ( 3.919 -0.845 0.832) 4.094 7.492 ( -4.336 -3.049 2.993) 6.087 8.387 ( 6.499 6.767 0.001) 9.383 9.238 ( -4.377 -3.650 0.114) 5.700 9.808 ( 8.009 -1.044 -2.496) 8.453 ======================= Grid point 1111 (209/234) ======================= q-point: (-0.38 0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( -8.301 -2.494 2.599) 9.049 3.012 ( -18.869 6.061 0.697) 19.831 4.878 ( -21.447 -8.855 0.619) 23.212 5.855 ( -12.807 18.315 -1.133) 22.377 7.267 ( 1.813 -2.941 0.646) 3.514 7.431 ( -1.259 0.341 1.899) 2.304 8.617 ( 11.314 8.693 -0.498) 14.277 9.165 ( -1.198 -1.779 0.507) 2.204 9.846 ( 0.675 -7.476 -1.393) 7.634 ======================= Grid point 1112 (210/234) ======================= q-point: (-0.31 0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -4.100 -0.175 0.948) 4.212 2.737 ( -18.827 3.870 0.755) 19.236 4.378 ( -24.695 -10.985 0.942) 27.045 5.804 ( -13.665 15.592 0.145) 20.733 7.248 ( 0.464 -3.847 -0.292) 3.886 7.453 ( 2.217 2.594 0.173) 3.417 8.934 ( 13.761 9.564 -2.839) 16.997 9.152 ( 0.821 -0.626 0.972) 1.417 9.667 ( -9.385 -13.378 1.216) 16.387 ======================= Grid point 1113 (211/234) ======================= q-point: (-0.25 0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 0.102 0.844 0.598) 1.040 2.430 ( -20.555 1.860 0.895) 20.658 3.804 ( -29.305 -11.911 1.136) 31.654 5.664 ( -17.080 8.701 0.937) 19.191 7.236 ( 2.413 -2.176 -0.639) 3.312 7.557 ( 5.741 3.450 -1.774) 6.929 9.050 ( -17.354 -5.674 -8.247) 20.034 9.198 ( -0.120 -0.557 -0.101) 0.578 9.425 ( 8.788 -1.734 7.073) 11.414 ======================= Grid point 1114 (212/234) ======================= q-point: (-0.19 0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -1.412 0.070 2.198) 2.613 2.046 ( -25.546 -0.124 1.007) 25.566 3.108 ( -38.988 -10.430 1.247) 40.378 5.402 ( -18.242 1.840 0.797) 18.352 7.295 ( 5.275 0.097 -0.234) 5.281 7.677 ( 3.942 1.164 -2.041) 4.590 8.314 ( -50.172 -12.868 -5.956) 52.137 9.219 ( 2.253 0.254 -0.157) 2.273 9.724 ( 16.805 4.270 1.419) 17.397 ======================= Grid point 1119 (213/234) ======================= q-point: ( 0.12 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 0.723 0.144 0.063) 0.740 2.469 ( 11.549 19.709 0.882) 22.861 3.672 ( 16.279 27.630 0.644) 32.076 5.782 ( 11.588 19.375 0.714) 22.587 7.205 ( -2.455 -3.660 -0.469) 4.433 7.596 ( -2.717 -4.584 -1.691) 5.591 8.919 ( 10.311 25.687 -0.727) 27.688 9.187 ( -0.615 -0.725 0.504) 1.076 9.469 ( -4.381 -16.085 -1.831) 16.771 ======================= Grid point 1120 (214/234) ======================= q-point: ( 0.19 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 2.811 2.944 -2.342) 4.696 2.837 ( 7.980 21.121 0.642) 22.587 4.217 ( 18.773 21.131 -0.473) 28.270 6.117 ( 1.184 23.336 0.137) 23.366 7.161 ( 1.610 -2.871 -0.068) 3.293 7.517 ( -2.002 -2.348 -2.484) 3.961 9.019 ( -11.282 0.133 6.287) 12.916 9.167 ( -1.683 -1.893 -0.107) 2.535 9.452 ( 13.964 -3.548 -5.723) 15.503 ======================= Grid point 1121 (215/234) ======================= q-point: ( 0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 5.533 5.536 -3.503) 8.575 3.176 ( 5.229 24.434 0.210) 24.988 4.736 ( 18.346 18.256 -1.128) 25.906 6.277 ( -9.865 25.443 0.155) 27.289 7.192 ( 4.055 -2.640 -0.115) 4.840 7.484 ( 0.093 -0.972 -3.269) 3.412 8.766 ( -13.668 -2.503 3.717) 14.384 9.148 ( 0.941 -0.989 -0.727) 1.547 9.631 ( 10.822 -6.461 -1.229) 12.664 ======================= Grid point 1122 (216/234) ======================= q-point: ( 0.31 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 4.525 2.979 -2.710) 6.057 3.499 ( 1.722 27.662 -0.072) 27.715 5.185 ( 13.724 14.809 -1.008) 20.216 6.329 ( -13.070 26.525 0.905) 29.584 7.212 ( 1.225 -3.454 -0.648) 3.722 7.501 ( 2.943 -0.736 -3.403) 4.559 8.536 ( -11.631 0.709 2.120) 11.844 9.184 ( 3.687 0.575 -0.867) 3.831 9.685 ( 4.257 -8.719 0.376) 9.710 ======================= Grid point 1123 (217/234) ======================= q-point: ( 0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 1.713 -1.254 -1.125) 2.403 3.759 ( -5.078 28.706 -0.048) 29.151 5.475 ( 5.630 9.276 -0.531) 10.864 6.371 ( -12.640 26.359 1.156) 29.256 7.170 ( -1.249 -3.768 -0.805) 4.050 7.566 ( 5.008 -1.444 -2.201) 5.658 8.382 ( -8.766 3.866 1.344) 9.675 9.291 ( 7.182 2.057 -1.280) 7.580 9.612 ( -2.530 -8.208 0.364) 8.597 ======================= Grid point 1124 (218/234) ======================= q-point: ( 0.44 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 0.647 -2.660 0.438) 2.773 3.863 ( -14.826 25.542 0.090) 29.533 5.566 ( -2.450 3.984 -0.161) 4.680 6.403 ( -13.663 24.889 0.386) 28.395 7.129 ( 0.741 -2.151 -0.342) 2.301 7.597 ( 0.893 -4.522 0.614) 4.650 8.326 ( -3.776 7.514 0.420) 8.420 9.424 ( 0.391 -5.096 -0.993) 5.207 9.492 ( 3.074 0.011 -0.934) 3.212 ======================= Grid point 1126 (219/234) ======================= q-point: (-0.50 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -1.338 -2.102 1.721) 3.028 3.756 ( -22.628 18.961 0.270) 29.523 5.469 ( -11.138 -0.345 0.034) 11.143 6.390 ( -15.879 24.086 -0.721) 28.858 7.156 ( 3.581 -1.111 0.508) 3.783 7.519 ( -2.930 -4.873 2.352) 6.153 8.397 ( 1.387 9.866 -0.164) 9.965 9.280 ( -5.316 -5.054 -0.206) 7.338 9.637 ( 8.906 -2.346 -1.992) 9.423 ======================= Grid point 1127 (220/234) ======================= q-point: (-0.44 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( -6.112 -1.326 2.027) 6.575 3.494 ( -25.104 12.726 0.499) 28.150 5.174 ( -20.034 -4.410 0.156) 20.515 6.347 ( -16.686 23.799 -0.851) 29.078 7.196 ( 2.644 -2.724 0.815) 3.883 7.448 ( -1.071 -1.378 1.749) 2.470 8.561 ( 5.822 10.735 -0.310) 12.216 9.172 ( -2.464 -2.849 0.085) 3.767 9.706 ( 5.082 -9.008 -1.465) 10.446 ======================= Grid point 1128 (221/234) ======================= q-point: (-0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( -7.754 0.107 0.822) 7.798 3.172 ( -23.881 8.097 0.706) 25.227 4.722 ( -25.153 -6.298 0.233) 25.930 6.278 ( -17.673 20.510 0.080) 27.074 7.190 ( 1.027 -4.399 0.020) 4.517 7.448 ( 0.923 1.180 0.314) 1.531 8.813 ( 11.012 10.513 -0.674) 15.240 9.134 ( 0.070 -1.194 0.152) 1.205 9.623 ( -1.795 -13.619 -0.134) 13.738 ======================= Grid point 1129 (222/234) ======================= q-point: (-0.31 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -3.492 1.078 -0.518) 3.691 2.835 ( -22.313 3.932 0.882) 22.674 4.208 ( -27.622 -4.938 0.322) 28.062 6.110 ( -20.867 11.030 0.851) 23.618 7.168 ( 1.809 -3.257 -0.744) 3.799 7.503 ( 3.551 1.978 -1.152) 4.225 9.132 ( 11.511 3.717 2.628) 12.379 9.140 ( 3.482 4.650 -4.561) 7.385 9.375 ( -11.381 -12.719 1.619) 17.144 ======================= Grid point 1137 (223/234) ======================= q-point: ( 0.19 0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 4.700 5.706 -1.357) 7.516 3.265 ( 12.589 21.682 0.758) 25.083 4.657 ( 13.717 22.925 -0.585) 26.722 6.520 ( 9.346 15.666 0.312) 18.245 7.128 ( -0.288 -0.295 -0.287) 0.502 7.471 ( -0.180 -2.169 -1.447) 2.614 8.939 ( -6.983 -7.128 2.556) 10.301 9.129 ( 0.247 -1.131 -1.255) 1.707 9.442 ( 2.140 1.786 -0.771) 2.891 ======================= Grid point 1138 (224/234) ======================= q-point: ( 0.25 0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 3.889 3.668 -1.466) 5.543 3.695 ( 8.890 27.128 0.540) 28.552 5.110 ( 13.708 18.745 -0.908) 23.240 6.723 ( -3.978 17.669 0.279) 18.114 7.147 ( 2.616 -1.779 -0.404) 3.189 7.455 ( 0.831 -1.887 -1.751) 2.705 8.763 ( -10.491 2.228 1.985) 10.907 9.140 ( 1.843 0.336 -1.008) 2.128 9.491 ( 6.333 -6.646 -0.114) 9.181 ======================= Grid point 1139 (225/234) ======================= q-point: ( 0.31 0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 1.471 -1.426 -1.013) 2.286 4.091 ( 2.661 30.993 0.424) 31.110 5.461 ( 8.212 12.133 -0.624) 14.665 6.787 ( -7.965 17.779 0.819) 19.499 7.149 ( 0.010 -2.653 -0.910) 2.805 7.469 ( 3.363 -2.491 -1.607) 4.483 8.624 ( -11.426 8.102 1.477) 14.085 9.205 ( 4.670 1.286 -1.199) 4.990 9.514 ( 4.097 -7.487 0.205) 8.537 ======================= Grid point 1140 (226/234) ======================= q-point: ( 0.38 0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 1.096 -4.035 -0.341) 4.195 4.358 ( -8.618 30.262 0.347) 31.467 5.624 ( 1.176 5.089 -0.184) 5.226 6.817 ( -8.532 16.965 0.765) 19.005 7.111 ( -0.912 -1.877 -0.868) 2.260 7.504 ( 3.852 -4.673 -0.300) 6.063 8.542 ( -9.336 12.048 0.805) 15.263 9.308 ( 6.096 -1.671 -1.247) 6.442 9.481 ( -0.663 -3.621 -0.174) 3.685 ======================= Grid point 1141 (227/234) ======================= q-point: (-0.56 0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 2.056 -3.053 0.481) 3.712 4.359 ( -21.867 22.751 0.218) 31.557 5.622 ( -5.197 1.420 0.068) 5.388 6.825 ( -9.717 16.039 -0.007) 18.753 7.103 ( 1.423 -0.439 -0.091) 1.492 7.487 ( 0.496 -5.812 1.305) 5.978 8.551 ( -5.044 14.451 -0.090) 15.306 9.299 ( -2.086 -6.129 -0.410) 6.487 9.492 ( 4.320 -1.413 -1.214) 4.704 ======================= Grid point 1142 (228/234) ======================= q-point: (-0.50 0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( -0.368 -1.168 0.987) 1.573 4.093 ( -28.338 13.313 0.309) 31.311 5.455 ( -14.807 -0.925 -0.031) 14.836 6.801 ( -11.341 15.363 -0.530) 19.103 7.134 ( 2.158 -1.109 0.571) 2.493 7.438 ( -0.153 -2.825 1.373) 3.145 8.643 ( -0.990 13.816 -0.370) 13.857 9.194 ( -3.399 -3.403 -0.225) 4.815 9.528 ( 4.562 -7.954 -1.029) 9.227 ======================= Grid point 1143 (229/234) ======================= q-point: (-0.44 0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -5.550 0.324 0.348) 5.570 3.695 ( -28.039 5.951 0.577) 28.669 5.105 ( -23.224 -1.982 -0.328) 23.311 6.727 ( -13.738 11.785 -0.141) 18.101 7.139 ( 0.622 -2.459 0.313) 2.555 7.436 ( 1.181 0.166 0.055) 1.194 8.783 ( 3.862 8.938 0.159) 9.738 9.132 ( -1.237 -0.974 -0.421) 1.629 9.494 ( 2.126 -9.400 -0.310) 9.642 ======================= Grid point 1154 (230/234) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 0.270 -0.695 -0.149) 0.760 4.233 ( 15.055 26.269 0.509) 30.282 5.445 ( 8.230 13.850 -0.410) 16.116 6.958 ( 3.183 6.582 -0.001) 7.312 7.121 ( 0.233 -0.925 -0.081) 0.957 7.417 ( -0.019 -1.672 -0.154) 1.679 8.822 ( 0.379 2.415 0.633) 2.525 9.158 ( 1.448 1.234 -0.996) 2.148 9.409 ( -0.919 -0.792 -0.069) 1.215 ======================= Grid point 1155 (231/234) ======================= q-point: ( 0.31 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -0.557 -4.149 -0.462) 4.212 4.698 ( 5.374 29.152 0.529) 29.648 5.630 ( 2.761 3.819 -0.161) 4.715 7.021 ( -2.096 6.584 0.419) 6.923 7.111 ( -0.387 -1.209 -0.655) 1.428 7.406 ( 1.725 -3.502 -0.075) 3.904 8.823 ( -7.078 10.384 0.777) 12.590 9.199 ( 3.855 -2.794 -1.103) 4.887 9.435 ( 2.775 0.278 -0.220) 2.798 ======================= Grid point 1156 (232/234) ======================= q-point: ( 0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 1.870 -3.557 -0.375) 4.036 4.914 ( -13.798 24.158 0.374) 27.823 5.654 ( 1.202 -2.322 0.144) 2.618 7.037 ( -3.136 5.916 0.240) 6.700 7.095 ( -0.353 0.011 -0.466) 0.585 7.402 ( 2.345 -4.682 0.529) 5.263 8.813 ( -7.322 13.401 0.187) 15.272 9.218 ( 3.113 -5.991 -0.513) 6.771 9.467 ( -0.192 0.694 -0.689) 0.996 ======================= Grid point 1158 (233/234) ======================= q-point: (-0.56 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 3.555 -1.176 -0.016) 3.745 4.701 ( -27.921 9.773 0.305) 29.584 5.628 ( -4.750 -0.313 0.082) 4.761 7.028 ( -4.394 4.736 -0.230) 6.465 7.103 ( 0.948 0.173 0.122) 0.972 7.397 ( 1.641 -2.450 0.738) 3.039 8.833 ( -5.109 10.840 -0.194) 11.986 9.190 ( 0.241 -4.394 -0.302) 4.411 9.440 ( -1.341 -2.702 -0.670) 3.090 ======================= Grid point 1172 (234/234) ======================= q-point: ( 0.31 0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 3.43e-04 Number of triplets: 1152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -1.226 -2.208 -0.595) 2.595 5.207 ( 11.538 20.153 0.385) 23.225 5.587 ( -4.369 -7.725 0.234) 8.878 7.090 ( 0.458 1.149 -0.030) 1.237 7.098 ( 0.151 -0.150 -0.209) 0.298 7.351 ( -0.809 -1.547 0.462) 1.806 8.989 ( 2.894 5.567 0.049) 6.274 9.123 ( -1.768 -3.573 -0.329) 4.000 9.475 ( 1.068 1.935 -0.627) 2.298 =================== 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 3/20736 10.0 307.232 307.232 149.904 -0.000 0.000 0.000 3/20736 20.0 311.927 311.927 90.284 0.000 0.000 0.000 3/20736 30.0 235.726 235.726 61.466 0.000 0.000 0.000 3/20736 40.0 177.261 177.261 45.131 0.000 0.000 0.000 3/20736 50.0 135.808 135.808 34.688 0.000 0.000 0.000 3/20736 60.0 106.384 106.384 27.512 0.000 0.000 0.000 3/20736 70.0 85.488 85.488 22.422 0.000 0.000 0.000 3/20736 80.0 70.501 70.501 18.731 0.000 0.000 0.000 3/20736 90.0 59.543 59.543 15.991 0.000 0.000 0.000 3/20736 100.0 51.335 51.335 13.907 0.000 0.000 0.000 3/20736 110.0 45.033 45.033 12.285 0.000 0.000 0.000 3/20736 120.0 40.080 40.080 10.994 0.000 0.000 0.000 3/20736 130.0 36.103 36.103 9.947 0.000 0.000 0.000 3/20736 140.0 32.850 32.850 9.082 0.000 0.000 0.000 3/20736 150.0 30.143 30.143 8.358 0.000 0.000 0.000 3/20736 160.0 27.857 27.857 7.742 0.000 0.000 0.000 3/20736 170.0 25.903 25.903 7.213 0.000 0.000 0.000 3/20736 180.0 24.213 24.213 6.753 0.000 0.000 0.000 3/20736 190.0 22.736 22.736 6.350 0.000 0.000 0.000 3/20736 200.0 21.436 21.436 5.993 0.000 0.000 0.000 3/20736 210.0 20.281 20.281 5.676 0.000 0.000 0.000 3/20736 220.0 19.248 19.248 5.391 0.000 0.000 0.000 3/20736 230.0 18.318 18.318 5.135 0.000 0.000 0.000 3/20736 240.0 17.478 17.478 4.902 0.000 0.000 0.000 3/20736 250.0 16.713 16.713 4.690 0.000 0.000 0.000 3/20736 260.0 16.015 16.015 4.496 0.000 0.000 0.000 3/20736 270.0 15.374 15.374 4.318 0.000 0.000 0.000 3/20736 280.0 14.784 14.784 4.154 0.000 0.000 0.000 3/20736 290.0 14.239 14.239 4.002 0.000 0.000 0.000 3/20736 300.0 13.734 13.734 3.861 0.000 0.000 0.000 3/20736 310.0 13.265 13.265 3.730 0.000 0.000 0.000 3/20736 320.0 12.827 12.827 3.608 0.000 0.000 0.000 3/20736 330.0 12.418 12.418 3.494 0.000 0.000 0.000 3/20736 340.0 12.035 12.035 3.387 0.000 0.000 0.000 3/20736 350.0 11.675 11.675 3.286 0.000 0.000 0.000 3/20736 360.0 11.337 11.337 3.191 0.000 0.000 0.000 3/20736 370.0 11.018 11.018 3.102 0.000 0.000 0.000 3/20736 380.0 10.717 10.717 3.017 0.000 0.000 0.000 3/20736 390.0 10.432 10.432 2.938 0.000 0.000 0.000 3/20736 400.0 10.163 10.163 2.862 0.000 0.000 0.000 3/20736 410.0 9.907 9.907 2.790 0.000 0.000 0.000 3/20736 420.0 9.664 9.664 2.722 0.000 0.000 0.000 3/20736 430.0 9.432 9.432 2.657 0.000 0.000 0.000 3/20736 440.0 9.212 9.212 2.595 0.000 0.000 0.000 3/20736 450.0 9.002 9.002 2.536 0.000 0.000 0.000 3/20736 460.0 8.802 8.802 2.480 0.000 0.000 0.000 3/20736 470.0 8.610 8.610 2.426 0.000 0.000 0.000 3/20736 480.0 8.427 8.427 2.374 0.000 0.000 0.000 3/20736 490.0 8.251 8.251 2.325 0.000 0.000 0.000 3/20736 500.0 8.083 8.083 2.278 0.000 0.000 0.000 3/20736 510.0 7.921 7.921 2.232 0.000 0.000 0.000 3/20736 520.0 7.766 7.766 2.189 0.000 0.000 0.000 3/20736 530.0 7.617 7.617 2.147 0.000 0.000 0.000 3/20736 540.0 7.473 7.473 2.106 0.000 0.000 0.000 3/20736 550.0 7.335 7.335 2.067 0.000 0.000 0.000 3/20736 560.0 7.202 7.202 2.030 0.000 0.000 0.000 3/20736 570.0 7.074 7.074 1.994 0.000 0.000 0.000 3/20736 580.0 6.950 6.950 1.959 0.000 0.000 0.000 3/20736 590.0 6.831 6.831 1.925 0.000 0.000 0.000 3/20736 600.0 6.716 6.716 1.893 0.000 0.000 0.000 3/20736 610.0 6.604 6.604 1.862 0.000 0.000 0.000 3/20736 620.0 6.497 6.497 1.831 0.000 0.000 0.000 3/20736 630.0 6.392 6.392 1.802 0.000 0.000 0.000 3/20736 640.0 6.291 6.291 1.773 0.000 0.000 0.000 3/20736 650.0 6.193 6.193 1.746 0.000 0.000 0.000 3/20736 660.0 6.099 6.099 1.719 0.000 0.000 0.000 3/20736 670.0 6.007 6.007 1.693 0.000 0.000 0.000 3/20736 680.0 5.918 5.918 1.668 0.000 0.000 0.000 3/20736 690.0 5.831 5.831 1.644 0.000 0.000 0.000 3/20736 700.0 5.747 5.747 1.620 0.000 0.000 0.000 3/20736 710.0 5.665 5.665 1.597 0.000 0.000 0.000 3/20736 720.0 5.586 5.586 1.575 0.000 0.000 0.000 3/20736 730.0 5.509 5.509 1.553 0.000 0.000 0.000 3/20736 740.0 5.434 5.434 1.532 0.000 0.000 0.000 3/20736 750.0 5.361 5.361 1.511 0.000 0.000 0.000 3/20736 760.0 5.290 5.290 1.491 0.000 0.000 0.000 3/20736 770.0 5.221 5.221 1.472 0.000 0.000 0.000 3/20736 780.0 5.154 5.154 1.453 0.000 0.000 0.000 3/20736 790.0 5.088 5.088 1.434 0.000 0.000 0.000 3/20736 800.0 5.024 5.024 1.416 0.000 0.000 0.000 3/20736 810.0 4.962 4.962 1.399 0.000 0.000 0.000 3/20736 820.0 4.901 4.901 1.382 0.000 0.000 0.000 3/20736 830.0 4.841 4.841 1.365 0.000 0.000 0.000 3/20736 840.0 4.784 4.784 1.349 0.000 0.000 0.000 3/20736 850.0 4.727 4.727 1.333 0.000 0.000 0.000 3/20736 860.0 4.672 4.672 1.317 0.000 0.000 0.000 3/20736 870.0 4.618 4.618 1.302 0.000 0.000 0.000 3/20736 880.0 4.565 4.565 1.287 0.000 0.000 0.000 3/20736 890.0 4.514 4.514 1.273 0.000 0.000 0.000 3/20736 900.0 4.463 4.463 1.258 0.000 0.000 0.000 3/20736 910.0 4.414 4.414 1.244 0.000 0.000 0.000 3/20736 920.0 4.366 4.366 1.231 0.000 0.000 0.000 3/20736 930.0 4.319 4.319 1.218 0.000 0.000 0.000 3/20736 940.0 4.273 4.273 1.205 0.000 0.000 0.000 3/20736 950.0 4.228 4.228 1.192 0.000 0.000 0.000 3/20736 960.0 4.183 4.183 1.179 0.000 0.000 0.000 3/20736 970.0 4.140 4.140 1.167 0.000 0.000 0.000 3/20736 980.0 4.098 4.098 1.155 0.000 0.000 0.000 3/20736 990.0 4.056 4.056 1.144 0.000 0.000 0.000 3/20736 1000.0 4.016 4.016 1.132 0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m16169.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:46:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|