----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:16:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3_221 (154) Number of symmetry operations in supercell: 108 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.110750508628827 0.000000000000000 0.000000000000000 b -2.055375254314414 3.560014369092367 0.000000000000000 c 0.000000000000000 0.000000000000000 9.396543480000000 Atomic positions (fractional): *1 S 0.49128964744371 0.49128964744371 0.50000000000000 32.065 2 S 0.00000000000000 0.50871035255629 0.83333333333333 32.065 3 S 0.50871035255629 0.00000000000000 0.16666666666667 32.065 *4 Hg 0.30108511626175 0.30108511626175 0.00000000000000 200.590 5 Hg 0.00000000000000 0.69891488373825 0.33333333333333 200.590 6 Hg 0.69891488373825 0.00000000000000 0.66666666666667 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.110750508628827 0.000000000000000 0.000000000000000 b -2.055375254314414 3.560014369092367 0.000000000000000 c 0.000000000000000 0.000000000000000 9.396543480000000 Atomic positions (fractional): *1 S 0.49128964744372 0.49128964744372 0.50000000000000 32.065 > 1 2 S 0.00000000000000 0.50871035255629 0.83333333333333 32.065 > 2 3 S 0.50871035255629 0.00000000000000 0.16666666666667 32.065 > 3 *4 Hg 0.30108511626175 0.30108511626175 0.00000000000000 200.590 > 4 5 Hg 0.00000000000000 0.69891488373825 0.33333333333333 200.590 > 5 6 Hg 0.69891488373825 0.00000000000000 0.66666666666667 200.590 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.332251525886482 0.000000000000000 0.000000000000000 b -6.166125762943242 10.680043107277100 0.000000000000000 c 0.000000000000000 0.000000000000000 18.793086960000000 Atomic positions (fractional): *1 S 0.16376321581457 0.16376321581457 0.25000000000000 32.065 > 1 2 S 0.49709654914790 0.16376321581457 0.25000000000000 32.065 > 1 3 S 0.83042988248124 0.16376321581457 0.25000000000000 32.065 > 1 4 S 0.16376321581457 0.49709654914790 0.25000000000000 32.065 > 1 5 S 0.49709654914790 0.49709654914790 0.25000000000000 32.065 > 1 6 S 0.83042988248124 0.49709654914790 0.25000000000000 32.065 > 1 7 S 0.16376321581457 0.83042988248124 0.25000000000000 32.065 > 1 8 S 0.49709654914790 0.83042988248124 0.25000000000000 32.065 > 1 9 S 0.83042988248124 0.83042988248124 0.25000000000000 32.065 > 1 10 S 0.16376321581457 0.16376321581457 0.75000000000000 32.065 > 1 11 S 0.49709654914790 0.16376321581457 0.75000000000000 32.065 > 1 12 S 0.83042988248124 0.16376321581457 0.75000000000000 32.065 > 1 13 S 0.16376321581457 0.49709654914790 0.75000000000000 32.065 > 1 14 S 0.49709654914790 0.49709654914790 0.75000000000000 32.065 > 1 15 S 0.83042988248124 0.49709654914790 0.75000000000000 32.065 > 1 16 S 0.16376321581457 0.83042988248124 0.75000000000000 32.065 > 1 17 S 0.49709654914790 0.83042988248124 0.75000000000000 32.065 > 1 18 S 0.83042988248124 0.83042988248124 0.75000000000000 32.065 > 1 19 S 0.00000000000000 0.16957011751876 0.41666666666667 32.065 > 2 20 S 0.33333333333333 0.16957011751876 0.41666666666667 32.065 > 2 21 S 0.66666666666667 0.16957011751876 0.41666666666667 32.065 > 2 22 S 0.00000000000000 0.50290345085209 0.41666666666667 32.065 > 2 23 S 0.33333333333333 0.50290345085209 0.41666666666667 32.065 > 2 24 S 0.66666666666667 0.50290345085209 0.41666666666667 32.065 > 2 25 S 0.00000000000000 0.83623678418543 0.41666666666667 32.065 > 2 26 S 0.33333333333333 0.83623678418543 0.41666666666667 32.065 > 2 27 S 0.66666666666667 0.83623678418543 0.41666666666667 32.065 > 2 28 S 0.00000000000000 0.16957011751876 0.91666666666667 32.065 > 2 29 S 0.33333333333333 0.16957011751876 0.91666666666667 32.065 > 2 30 S 0.66666666666667 0.16957011751876 0.91666666666667 32.065 > 2 31 S 0.00000000000000 0.50290345085209 0.91666666666667 32.065 > 2 32 S 0.33333333333333 0.50290345085209 0.91666666666667 32.065 > 2 33 S 0.66666666666667 0.50290345085209 0.91666666666667 32.065 > 2 34 S 0.00000000000000 0.83623678418543 0.91666666666667 32.065 > 2 35 S 0.33333333333333 0.83623678418543 0.91666666666667 32.065 > 2 36 S 0.66666666666667 0.83623678418543 0.91666666666667 32.065 > 2 37 S 0.16957011751876 0.00000000000000 0.08333333333333 32.065 > 3 38 S 0.50290345085209 0.00000000000000 0.08333333333333 32.065 > 3 39 S 0.83623678418543 0.00000000000000 0.08333333333333 32.065 > 3 40 S 0.16957011751876 0.33333333333333 0.08333333333333 32.065 > 3 41 S 0.50290345085209 0.33333333333333 0.08333333333333 32.065 > 3 42 S 0.83623678418543 0.33333333333333 0.08333333333333 32.065 > 3 43 S 0.16957011751876 0.66666666666667 0.08333333333333 32.065 > 3 44 S 0.50290345085209 0.66666666666667 0.08333333333333 32.065 > 3 45 S 0.83623678418543 0.66666666666667 0.08333333333333 32.065 > 3 46 S 0.16957011751876 0.00000000000000 0.58333333333333 32.065 > 3 47 S 0.50290345085209 0.00000000000000 0.58333333333333 32.065 > 3 48 S 0.83623678418543 0.00000000000000 0.58333333333333 32.065 > 3 49 S 0.16957011751876 0.33333333333333 0.58333333333333 32.065 > 3 50 S 0.50290345085209 0.33333333333333 0.58333333333333 32.065 > 3 51 S 0.83623678418543 0.33333333333333 0.58333333333333 32.065 > 3 52 S 0.16957011751876 0.66666666666667 0.58333333333333 32.065 > 3 53 S 0.50290345085209 0.66666666666667 0.58333333333333 32.065 > 3 54 S 0.83623678418543 0.66666666666667 0.58333333333333 32.065 > 3 *55 Hg 0.10036170542058 0.10036170542058 0.00000000000000 200.590 > 4 56 Hg 0.43369503875392 0.10036170542058 0.00000000000000 200.590 > 4 57 Hg 0.76702837208725 0.10036170542058 0.00000000000000 200.590 > 4 58 Hg 0.10036170542058 0.43369503875392 0.00000000000000 200.590 > 4 59 Hg 0.43369503875392 0.43369503875392 0.00000000000000 200.590 > 4 60 Hg 0.76702837208725 0.43369503875392 0.00000000000000 200.590 > 4 61 Hg 0.10036170542058 0.76702837208725 0.00000000000000 200.590 > 4 62 Hg 0.43369503875392 0.76702837208725 0.00000000000000 200.590 > 4 63 Hg 0.76702837208725 0.76702837208725 0.00000000000000 200.590 > 4 64 Hg 0.10036170542058 0.10036170542058 0.50000000000000 200.590 > 4 65 Hg 0.43369503875392 0.10036170542058 0.50000000000000 200.590 > 4 66 Hg 0.76702837208725 0.10036170542058 0.50000000000000 200.590 > 4 67 Hg 0.10036170542058 0.43369503875392 0.50000000000000 200.590 > 4 68 Hg 0.43369503875392 0.43369503875392 0.50000000000000 200.590 > 4 69 Hg 0.76702837208725 0.43369503875392 0.50000000000000 200.590 > 4 70 Hg 0.10036170542058 0.76702837208725 0.50000000000000 200.590 > 4 71 Hg 0.43369503875392 0.76702837208725 0.50000000000000 200.590 > 4 72 Hg 0.76702837208725 0.76702837208725 0.50000000000000 200.590 > 4 73 Hg 0.00000000000000 0.23297162791275 0.16666666666667 200.590 > 5 74 Hg 0.33333333333333 0.23297162791275 0.16666666666667 200.590 > 5 75 Hg 0.66666666666667 0.23297162791275 0.16666666666667 200.590 > 5 76 Hg 0.00000000000000 0.56630496124608 0.16666666666667 200.590 > 5 77 Hg 0.33333333333333 0.56630496124608 0.16666666666667 200.590 > 5 78 Hg 0.66666666666667 0.56630496124608 0.16666666666667 200.590 > 5 79 Hg 0.00000000000000 0.89963829457942 0.16666666666667 200.590 > 5 80 Hg 0.33333333333333 0.89963829457942 0.16666666666667 200.590 > 5 81 Hg 0.66666666666667 0.89963829457942 0.16666666666667 200.590 > 5 82 Hg 0.00000000000000 0.23297162791275 0.66666666666667 200.590 > 5 83 Hg 0.33333333333333 0.23297162791275 0.66666666666667 200.590 > 5 84 Hg 0.66666666666667 0.23297162791275 0.66666666666667 200.590 > 5 85 Hg 0.00000000000000 0.56630496124608 0.66666666666667 200.590 > 5 86 Hg 0.33333333333333 0.56630496124608 0.66666666666667 200.590 > 5 87 Hg 0.66666666666667 0.56630496124608 0.66666666666667 200.590 > 5 88 Hg 0.00000000000000 0.89963829457942 0.66666666666667 200.590 > 5 89 Hg 0.33333333333333 0.89963829457942 0.66666666666667 200.590 > 5 90 Hg 0.66666666666667 0.89963829457942 0.66666666666667 200.590 > 5 91 Hg 0.23297162791275 0.00000000000000 0.33333333333333 200.590 > 6 92 Hg 0.56630496124608 0.00000000000000 0.33333333333333 200.590 > 6 93 Hg 0.89963829457942 0.00000000000000 0.33333333333333 200.590 > 6 94 Hg 0.23297162791275 0.33333333333333 0.33333333333333 200.590 > 6 95 Hg 0.56630496124608 0.33333333333333 0.33333333333333 200.590 > 6 96 Hg 0.89963829457942 0.33333333333333 0.33333333333333 200.590 > 6 97 Hg 0.23297162791275 0.66666666666667 0.33333333333333 200.590 > 6 98 Hg 0.56630496124608 0.66666666666667 0.33333333333333 200.590 > 6 99 Hg 0.89963829457942 0.66666666666667 0.33333333333333 200.590 > 6 100 Hg 0.23297162791275 0.00000000000000 0.83333333333333 200.590 > 6 101 Hg 0.56630496124608 0.00000000000000 0.83333333333333 200.590 > 6 102 Hg 0.89963829457942 0.00000000000000 0.83333333333333 200.590 > 6 103 Hg 0.23297162791275 0.33333333333333 0.83333333333333 200.590 > 6 104 Hg 0.56630496124608 0.33333333333333 0.83333333333333 200.590 > 6 105 Hg 0.89963829457942 0.33333333333333 0.83333333333333 200.590 > 6 106 Hg 0.23297162791275 0.66666666666667 0.83333333333333 200.590 > 6 107 Hg 0.56630496124608 0.66666666666667 0.83333333333333 200.590 > 6 108 Hg 0.89963829457942 0.66666666666667 0.83333333333333 200.590 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0244597 0.0000000 0.0000000 0.0000000 9.0244597 0.0000000 0.0000000 0.0000000 11.7140400 -------------------------- Born effective charges -------------------------- 1 S -2.3088971 0.3718287 -0.2190866 0.3718287 -1.8795463 0.1264897 -0.2914808 0.1682865 -2.4732662 2 S -2.3088971 -0.3718287 0.2190866 -0.3718287 -1.8795463 0.1264897 0.2914808 0.1682865 -2.4732662 3 S -1.6648709 -0.0000000 -0.0000000 -0.0000000 -2.5235725 -0.2529794 0.0000000 -0.3365730 -2.4732662 4 Hg 2.3004621 -0.3572189 -0.1482067 -0.3572189 1.8879813 0.0855672 0.3461774 -0.1998656 2.4732662 5 Hg 2.3004621 0.3572189 0.1482067 0.3572189 1.8879813 0.0855672 -0.3461774 -0.1998656 2.4732662 6 Hg 1.6817408 0.0000000 -0.0000000 -0.0000000 2.5067026 -0.1711344 0.0000000 0.3997312 2.4732662 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 519 Number of blocks in projector: 248 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: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 67 Use standard eigh solver. Tree of FC basis block matrices: - (519, 509), data: False |-- (67, 65), data: True |-- (216, 212), data: True |-- (236, 232), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.402 Solver_block: 160 / 160 - Time: 0.296 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.712 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 519 Number of blocks in projector: 248 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: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 67 Use standard eigh solver. Tree of FC basis block matrices: - (519, 509), data: False |-- (67, 65), data: True |-- (216, 212), data: True |-- (236, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 23:16:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:16:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3_221 (154) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.110750508628827 0.000000000000000 0.000000000000000 b -2.055375254314414 3.560014369092367 0.000000000000000 c 0.000000000000000 0.000000000000000 9.396543480000000 Atomic positions (fractional): 1 S 0.49128964744371 0.49128964744371 0.50000000000000 32.065 2 S 0.00000000000000 0.50871035255629 0.83333333333333 32.065 3 S 0.50871035255629 0.00000000000000 0.16666666666667 32.065 4 Hg 0.30108511626175 0.30108511626175 0.00000000000000 200.590 5 Hg 0.00000000000000 0.69891488373825 0.33333333333333 200.590 6 Hg 0.69891488373825 0.00000000000000 0.66666666666667 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.332251525886482 0.000000000000000 0.000000000000000 b -6.166125762943242 10.680043107277100 0.000000000000000 c 0.000000000000000 0.000000000000000 18.793086960000000 Atomic positions (fractional): 1 S 0.16376321581457 0.16376321581457 0.25000000000000 32.065 > 1 2 S 0.49709654914790 0.16376321581457 0.25000000000000 32.065 > 1 3 S 0.83042988248124 0.16376321581457 0.25000000000000 32.065 > 1 4 S 0.16376321581457 0.49709654914790 0.25000000000000 32.065 > 1 5 S 0.49709654914790 0.49709654914790 0.25000000000000 32.065 > 1 6 S 0.83042988248124 0.49709654914790 0.25000000000000 32.065 > 1 7 S 0.16376321581457 0.83042988248124 0.25000000000000 32.065 > 1 8 S 0.49709654914790 0.83042988248124 0.25000000000000 32.065 > 1 9 S 0.83042988248124 0.83042988248124 0.25000000000000 32.065 > 1 10 S 0.16376321581457 0.16376321581457 0.75000000000000 32.065 > 1 11 S 0.49709654914790 0.16376321581457 0.75000000000000 32.065 > 1 12 S 0.83042988248124 0.16376321581457 0.75000000000000 32.065 > 1 13 S 0.16376321581457 0.49709654914790 0.75000000000000 32.065 > 1 14 S 0.49709654914790 0.49709654914790 0.75000000000000 32.065 > 1 15 S 0.83042988248124 0.49709654914790 0.75000000000000 32.065 > 1 16 S 0.16376321581457 0.83042988248124 0.75000000000000 32.065 > 1 17 S 0.49709654914790 0.83042988248124 0.75000000000000 32.065 > 1 18 S 0.83042988248124 0.83042988248124 0.75000000000000 32.065 > 1 19 S 0.00000000000000 0.16957011751876 0.41666666666667 32.065 > 19 20 S 0.33333333333333 0.16957011751876 0.41666666666667 32.065 > 19 21 S 0.66666666666667 0.16957011751876 0.41666666666667 32.065 > 19 22 S 0.00000000000000 0.50290345085209 0.41666666666667 32.065 > 19 23 S 0.33333333333333 0.50290345085209 0.41666666666667 32.065 > 19 24 S 0.66666666666667 0.50290345085209 0.41666666666667 32.065 > 19 25 S 0.00000000000000 0.83623678418543 0.41666666666667 32.065 > 19 26 S 0.33333333333333 0.83623678418543 0.41666666666667 32.065 > 19 27 S 0.66666666666667 0.83623678418543 0.41666666666667 32.065 > 19 28 S 0.00000000000000 0.16957011751876 0.91666666666667 32.065 > 19 29 S 0.33333333333333 0.16957011751876 0.91666666666667 32.065 > 19 30 S 0.66666666666667 0.16957011751876 0.91666666666667 32.065 > 19 31 S 0.00000000000000 0.50290345085209 0.91666666666667 32.065 > 19 32 S 0.33333333333333 0.50290345085209 0.91666666666667 32.065 > 19 33 S 0.66666666666667 0.50290345085209 0.91666666666667 32.065 > 19 34 S 0.00000000000000 0.83623678418543 0.91666666666667 32.065 > 19 35 S 0.33333333333333 0.83623678418543 0.91666666666667 32.065 > 19 36 S 0.66666666666667 0.83623678418543 0.91666666666667 32.065 > 19 37 S 0.16957011751876 0.00000000000000 0.08333333333333 32.065 > 37 38 S 0.50290345085209 0.00000000000000 0.08333333333333 32.065 > 37 39 S 0.83623678418543 0.00000000000000 0.08333333333333 32.065 > 37 40 S 0.16957011751876 0.33333333333333 0.08333333333333 32.065 > 37 41 S 0.50290345085209 0.33333333333333 0.08333333333333 32.065 > 37 42 S 0.83623678418543 0.33333333333333 0.08333333333333 32.065 > 37 43 S 0.16957011751876 0.66666666666667 0.08333333333333 32.065 > 37 44 S 0.50290345085209 0.66666666666667 0.08333333333333 32.065 > 37 45 S 0.83623678418543 0.66666666666667 0.08333333333333 32.065 > 37 46 S 0.16957011751876 0.00000000000000 0.58333333333333 32.065 > 37 47 S 0.50290345085209 0.00000000000000 0.58333333333333 32.065 > 37 48 S 0.83623678418543 0.00000000000000 0.58333333333333 32.065 > 37 49 S 0.16957011751876 0.33333333333333 0.58333333333333 32.065 > 37 50 S 0.50290345085209 0.33333333333333 0.58333333333333 32.065 > 37 51 S 0.83623678418543 0.33333333333333 0.58333333333333 32.065 > 37 52 S 0.16957011751876 0.66666666666667 0.58333333333333 32.065 > 37 53 S 0.50290345085209 0.66666666666667 0.58333333333333 32.065 > 37 54 S 0.83623678418543 0.66666666666667 0.58333333333333 32.065 > 37 55 Hg 0.10036170542058 0.10036170542058 0.00000000000000 200.590 > 55 56 Hg 0.43369503875392 0.10036170542058 0.00000000000000 200.590 > 55 57 Hg 0.76702837208725 0.10036170542058 0.00000000000000 200.590 > 55 58 Hg 0.10036170542058 0.43369503875392 0.00000000000000 200.590 > 55 59 Hg 0.43369503875392 0.43369503875392 0.00000000000000 200.590 > 55 60 Hg 0.76702837208725 0.43369503875392 0.00000000000000 200.590 > 55 61 Hg 0.10036170542058 0.76702837208725 0.00000000000000 200.590 > 55 62 Hg 0.43369503875392 0.76702837208725 0.00000000000000 200.590 > 55 63 Hg 0.76702837208725 0.76702837208725 0.00000000000000 200.590 > 55 64 Hg 0.10036170542058 0.10036170542058 0.50000000000000 200.590 > 55 65 Hg 0.43369503875392 0.10036170542058 0.50000000000000 200.590 > 55 66 Hg 0.76702837208725 0.10036170542058 0.50000000000000 200.590 > 55 67 Hg 0.10036170542058 0.43369503875392 0.50000000000000 200.590 > 55 68 Hg 0.43369503875392 0.43369503875392 0.50000000000000 200.590 > 55 69 Hg 0.76702837208725 0.43369503875392 0.50000000000000 200.590 > 55 70 Hg 0.10036170542058 0.76702837208725 0.50000000000000 200.590 > 55 71 Hg 0.43369503875392 0.76702837208725 0.50000000000000 200.590 > 55 72 Hg 0.76702837208725 0.76702837208725 0.50000000000000 200.590 > 55 73 Hg 0.00000000000000 0.23297162791275 0.16666666666667 200.590 > 73 74 Hg 0.33333333333333 0.23297162791275 0.16666666666667 200.590 > 73 75 Hg 0.66666666666667 0.23297162791275 0.16666666666667 200.590 > 73 76 Hg 0.00000000000000 0.56630496124608 0.16666666666667 200.590 > 73 77 Hg 0.33333333333333 0.56630496124608 0.16666666666667 200.590 > 73 78 Hg 0.66666666666667 0.56630496124608 0.16666666666667 200.590 > 73 79 Hg 0.00000000000000 0.89963829457942 0.16666666666667 200.590 > 73 80 Hg 0.33333333333333 0.89963829457942 0.16666666666667 200.590 > 73 81 Hg 0.66666666666667 0.89963829457942 0.16666666666667 200.590 > 73 82 Hg 0.00000000000000 0.23297162791275 0.66666666666667 200.590 > 73 83 Hg 0.33333333333333 0.23297162791275 0.66666666666667 200.590 > 73 84 Hg 0.66666666666667 0.23297162791275 0.66666666666667 200.590 > 73 85 Hg 0.00000000000000 0.56630496124608 0.66666666666667 200.590 > 73 86 Hg 0.33333333333333 0.56630496124608 0.66666666666667 200.590 > 73 87 Hg 0.66666666666667 0.56630496124608 0.66666666666667 200.590 > 73 88 Hg 0.00000000000000 0.89963829457942 0.66666666666667 200.590 > 73 89 Hg 0.33333333333333 0.89963829457942 0.66666666666667 200.590 > 73 90 Hg 0.66666666666667 0.89963829457942 0.66666666666667 200.590 > 73 91 Hg 0.23297162791275 0.00000000000000 0.33333333333333 200.590 > 91 92 Hg 0.56630496124608 0.00000000000000 0.33333333333333 200.590 > 91 93 Hg 0.89963829457942 0.00000000000000 0.33333333333333 200.590 > 91 94 Hg 0.23297162791275 0.33333333333333 0.33333333333333 200.590 > 91 95 Hg 0.56630496124608 0.33333333333333 0.33333333333333 200.590 > 91 96 Hg 0.89963829457942 0.33333333333333 0.33333333333333 200.590 > 91 97 Hg 0.23297162791275 0.66666666666667 0.33333333333333 200.590 > 91 98 Hg 0.56630496124608 0.66666666666667 0.33333333333333 200.590 > 91 99 Hg 0.89963829457942 0.66666666666667 0.33333333333333 200.590 > 91 100 Hg 0.23297162791275 0.00000000000000 0.83333333333333 200.590 > 91 101 Hg 0.56630496124608 0.00000000000000 0.83333333333333 200.590 > 91 102 Hg 0.89963829457942 0.00000000000000 0.83333333333333 200.590 > 91 103 Hg 0.23297162791275 0.33333333333333 0.83333333333333 200.590 > 91 104 Hg 0.56630496124608 0.33333333333333 0.83333333333333 200.590 > 91 105 Hg 0.89963829457942 0.33333333333333 0.83333333333333 200.590 > 91 106 Hg 0.23297162791275 0.66666666666667 0.83333333333333 200.590 > 91 107 Hg 0.56630496124608 0.66666666666667 0.83333333333333 200.590 > 91 108 Hg 0.89963829457942 0.66666666666667 0.83333333333333 200.590 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0244597 0.0000000 0.0000000 0.0000000 9.0244597 0.0000000 0.0000000 0.0000000 11.7140400 -------------------------- Born effective charges -------------------------- 1 S -2.3088971 0.3718287 -0.2190866 0.3718287 -1.8795463 0.1264897 -0.2914808 0.1682865 -2.4732662 2 S -2.3088971 -0.3718287 0.2190866 -0.3718287 -1.8795463 0.1264897 0.2914808 0.1682865 -2.4732662 3 S -1.6648709 -0.0000000 -0.0000000 -0.0000000 -2.5235725 -0.2529794 0.0000000 -0.3365730 -2.4732662 4 Hg 2.3004621 -0.3572189 -0.1482067 -0.3572189 1.8879813 0.0855672 0.3461774 -0.1998656 2.4732662 5 Hg 2.3004621 0.3572189 0.1482067 0.3572189 1.8879813 0.0855672 -0.3461774 -0.1998656 2.4732662 6 Hg 1.6817408 0.0000000 -0.0000000 -0.0000000 2.5067026 -0.1711344 0.0000000 0.3997312 2.4732662 ---------------------------------------------------------------------------- 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[ 55, 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 23:16:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:16:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3_221 (154) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.110750508628827 0.000000000000000 0.000000000000000 b -2.055375254314414 3.560014369092367 0.000000000000000 c 0.000000000000000 0.000000000000000 9.396543480000000 Atomic positions (fractional): 1 S 0.49128964744371 0.49128964744371 0.50000000000000 32.065 2 S 0.00000000000000 0.50871035255629 0.83333333333333 32.065 3 S 0.50871035255629 0.00000000000000 0.16666666666667 32.065 4 Hg 0.30108511626175 0.30108511626175 0.00000000000000 200.590 5 Hg 0.00000000000000 0.69891488373825 0.33333333333333 200.590 6 Hg 0.69891488373825 0.00000000000000 0.66666666666667 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.332251525886482 0.000000000000000 0.000000000000000 b -6.166125762943242 10.680043107277100 0.000000000000000 c 0.000000000000000 0.000000000000000 18.793086960000000 Atomic positions (fractional): 1 S 0.16376321581457 0.16376321581457 0.25000000000000 32.065 > 1 2 S 0.49709654914790 0.16376321581457 0.25000000000000 32.065 > 1 3 S 0.83042988248124 0.16376321581457 0.25000000000000 32.065 > 1 4 S 0.16376321581457 0.49709654914790 0.25000000000000 32.065 > 1 5 S 0.49709654914790 0.49709654914790 0.25000000000000 32.065 > 1 6 S 0.83042988248124 0.49709654914790 0.25000000000000 32.065 > 1 7 S 0.16376321581457 0.83042988248124 0.25000000000000 32.065 > 1 8 S 0.49709654914790 0.83042988248124 0.25000000000000 32.065 > 1 9 S 0.83042988248124 0.83042988248124 0.25000000000000 32.065 > 1 10 S 0.16376321581457 0.16376321581457 0.75000000000000 32.065 > 1 11 S 0.49709654914790 0.16376321581457 0.75000000000000 32.065 > 1 12 S 0.83042988248124 0.16376321581457 0.75000000000000 32.065 > 1 13 S 0.16376321581457 0.49709654914790 0.75000000000000 32.065 > 1 14 S 0.49709654914790 0.49709654914790 0.75000000000000 32.065 > 1 15 S 0.83042988248124 0.49709654914790 0.75000000000000 32.065 > 1 16 S 0.16376321581457 0.83042988248124 0.75000000000000 32.065 > 1 17 S 0.49709654914790 0.83042988248124 0.75000000000000 32.065 > 1 18 S 0.83042988248124 0.83042988248124 0.75000000000000 32.065 > 1 19 S 0.00000000000000 0.16957011751876 0.41666666666667 32.065 > 19 20 S 0.33333333333333 0.16957011751876 0.41666666666667 32.065 > 19 21 S 0.66666666666667 0.16957011751876 0.41666666666667 32.065 > 19 22 S 0.00000000000000 0.50290345085209 0.41666666666667 32.065 > 19 23 S 0.33333333333333 0.50290345085209 0.41666666666667 32.065 > 19 24 S 0.66666666666667 0.50290345085209 0.41666666666667 32.065 > 19 25 S 0.00000000000000 0.83623678418543 0.41666666666667 32.065 > 19 26 S 0.33333333333333 0.83623678418543 0.41666666666667 32.065 > 19 27 S 0.66666666666667 0.83623678418543 0.41666666666667 32.065 > 19 28 S 0.00000000000000 0.16957011751876 0.91666666666667 32.065 > 19 29 S 0.33333333333333 0.16957011751876 0.91666666666667 32.065 > 19 30 S 0.66666666666667 0.16957011751876 0.91666666666667 32.065 > 19 31 S 0.00000000000000 0.50290345085209 0.91666666666667 32.065 > 19 32 S 0.33333333333333 0.50290345085209 0.91666666666667 32.065 > 19 33 S 0.66666666666667 0.50290345085209 0.91666666666667 32.065 > 19 34 S 0.00000000000000 0.83623678418543 0.91666666666667 32.065 > 19 35 S 0.33333333333333 0.83623678418543 0.91666666666667 32.065 > 19 36 S 0.66666666666667 0.83623678418543 0.91666666666667 32.065 > 19 37 S 0.16957011751876 0.00000000000000 0.08333333333333 32.065 > 37 38 S 0.50290345085209 0.00000000000000 0.08333333333333 32.065 > 37 39 S 0.83623678418543 0.00000000000000 0.08333333333333 32.065 > 37 40 S 0.16957011751876 0.33333333333333 0.08333333333333 32.065 > 37 41 S 0.50290345085209 0.33333333333333 0.08333333333333 32.065 > 37 42 S 0.83623678418543 0.33333333333333 0.08333333333333 32.065 > 37 43 S 0.16957011751876 0.66666666666667 0.08333333333333 32.065 > 37 44 S 0.50290345085209 0.66666666666667 0.08333333333333 32.065 > 37 45 S 0.83623678418543 0.66666666666667 0.08333333333333 32.065 > 37 46 S 0.16957011751876 0.00000000000000 0.58333333333333 32.065 > 37 47 S 0.50290345085209 0.00000000000000 0.58333333333333 32.065 > 37 48 S 0.83623678418543 0.00000000000000 0.58333333333333 32.065 > 37 49 S 0.16957011751876 0.33333333333333 0.58333333333333 32.065 > 37 50 S 0.50290345085209 0.33333333333333 0.58333333333333 32.065 > 37 51 S 0.83623678418543 0.33333333333333 0.58333333333333 32.065 > 37 52 S 0.16957011751876 0.66666666666667 0.58333333333333 32.065 > 37 53 S 0.50290345085209 0.66666666666667 0.58333333333333 32.065 > 37 54 S 0.83623678418543 0.66666666666667 0.58333333333333 32.065 > 37 55 Hg 0.10036170542058 0.10036170542058 0.00000000000000 200.590 > 55 56 Hg 0.43369503875392 0.10036170542058 0.00000000000000 200.590 > 55 57 Hg 0.76702837208725 0.10036170542058 0.00000000000000 200.590 > 55 58 Hg 0.10036170542058 0.43369503875392 0.00000000000000 200.590 > 55 59 Hg 0.43369503875392 0.43369503875392 0.00000000000000 200.590 > 55 60 Hg 0.76702837208725 0.43369503875392 0.00000000000000 200.590 > 55 61 Hg 0.10036170542058 0.76702837208725 0.00000000000000 200.590 > 55 62 Hg 0.43369503875392 0.76702837208725 0.00000000000000 200.590 > 55 63 Hg 0.76702837208725 0.76702837208725 0.00000000000000 200.590 > 55 64 Hg 0.10036170542058 0.10036170542058 0.50000000000000 200.590 > 55 65 Hg 0.43369503875392 0.10036170542058 0.50000000000000 200.590 > 55 66 Hg 0.76702837208725 0.10036170542058 0.50000000000000 200.590 > 55 67 Hg 0.10036170542058 0.43369503875392 0.50000000000000 200.590 > 55 68 Hg 0.43369503875392 0.43369503875392 0.50000000000000 200.590 > 55 69 Hg 0.76702837208725 0.43369503875392 0.50000000000000 200.590 > 55 70 Hg 0.10036170542058 0.76702837208725 0.50000000000000 200.590 > 55 71 Hg 0.43369503875392 0.76702837208725 0.50000000000000 200.590 > 55 72 Hg 0.76702837208725 0.76702837208725 0.50000000000000 200.590 > 55 73 Hg 0.00000000000000 0.23297162791275 0.16666666666667 200.590 > 73 74 Hg 0.33333333333333 0.23297162791275 0.16666666666667 200.590 > 73 75 Hg 0.66666666666667 0.23297162791275 0.16666666666667 200.590 > 73 76 Hg 0.00000000000000 0.56630496124608 0.16666666666667 200.590 > 73 77 Hg 0.33333333333333 0.56630496124608 0.16666666666667 200.590 > 73 78 Hg 0.66666666666667 0.56630496124608 0.16666666666667 200.590 > 73 79 Hg 0.00000000000000 0.89963829457942 0.16666666666667 200.590 > 73 80 Hg 0.33333333333333 0.89963829457942 0.16666666666667 200.590 > 73 81 Hg 0.66666666666667 0.89963829457942 0.16666666666667 200.590 > 73 82 Hg 0.00000000000000 0.23297162791275 0.66666666666667 200.590 > 73 83 Hg 0.33333333333333 0.23297162791275 0.66666666666667 200.590 > 73 84 Hg 0.66666666666667 0.23297162791275 0.66666666666667 200.590 > 73 85 Hg 0.00000000000000 0.56630496124608 0.66666666666667 200.590 > 73 86 Hg 0.33333333333333 0.56630496124608 0.66666666666667 200.590 > 73 87 Hg 0.66666666666667 0.56630496124608 0.66666666666667 200.590 > 73 88 Hg 0.00000000000000 0.89963829457942 0.66666666666667 200.590 > 73 89 Hg 0.33333333333333 0.89963829457942 0.66666666666667 200.590 > 73 90 Hg 0.66666666666667 0.89963829457942 0.66666666666667 200.590 > 73 91 Hg 0.23297162791275 0.00000000000000 0.33333333333333 200.590 > 91 92 Hg 0.56630496124608 0.00000000000000 0.33333333333333 200.590 > 91 93 Hg 0.89963829457942 0.00000000000000 0.33333333333333 200.590 > 91 94 Hg 0.23297162791275 0.33333333333333 0.33333333333333 200.590 > 91 95 Hg 0.56630496124608 0.33333333333333 0.33333333333333 200.590 > 91 96 Hg 0.89963829457942 0.33333333333333 0.33333333333333 200.590 > 91 97 Hg 0.23297162791275 0.66666666666667 0.33333333333333 200.590 > 91 98 Hg 0.56630496124608 0.66666666666667 0.33333333333333 200.590 > 91 99 Hg 0.89963829457942 0.66666666666667 0.33333333333333 200.590 > 91 100 Hg 0.23297162791275 0.00000000000000 0.83333333333333 200.590 > 91 101 Hg 0.56630496124608 0.00000000000000 0.83333333333333 200.590 > 91 102 Hg 0.89963829457942 0.00000000000000 0.83333333333333 200.590 > 91 103 Hg 0.23297162791275 0.33333333333333 0.83333333333333 200.590 > 91 104 Hg 0.56630496124608 0.33333333333333 0.83333333333333 200.590 > 91 105 Hg 0.89963829457942 0.33333333333333 0.83333333333333 200.590 > 91 106 Hg 0.23297162791275 0.66666666666667 0.83333333333333 200.590 > 91 107 Hg 0.56630496124608 0.66666666666667 0.83333333333333 200.590 > 91 108 Hg 0.89963829457942 0.66666666666667 0.83333333333333 200.590 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.0244597 0.0000000 0.0000000 0.0000000 9.0244597 0.0000000 0.0000000 0.0000000 11.7140400 -------------------------- Born effective charges -------------------------- 1 S -2.3088971 0.3718287 -0.2190866 0.3718287 -1.8795463 0.1264897 -0.2914808 0.1682865 -2.4732662 2 S -2.3088971 -0.3718287 0.2190866 -0.3718287 -1.8795463 0.1264897 0.2914808 0.1682865 -2.4732662 3 S -1.6648709 -0.0000000 -0.0000000 -0.0000000 -2.5235725 -0.2529794 0.0000000 -0.3365730 -2.4732662 4 Hg 2.3004621 -0.3572189 -0.1482067 -0.3572189 1.8879813 0.0855672 0.3461774 -0.1998656 2.4732662 5 Hg 2.3004621 0.3572189 0.1482067 0.3572189 1.8879813 0.0855672 -0.3461774 -0.1998656 2.4732662 6 Hg 1.6817408 0.0000000 -0.0000000 -0.0000000 2.5067026 -0.1711344 0.0000000 0.3997312 2.4732662 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 14 14 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 309, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 104 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 0.929 ( 0.000 -0.000 -0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.248 ( -0.000 0.000 0.000) 0.000 2.461 ( -0.000 0.000 0.000) 0.000 2.461 ( 0.000 -0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.925 ( -0.000 0.000 0.000) 0.000 7.925 ( 0.000 0.000 0.000) 0.000 9.626 ( -0.000 -0.000 0.000) 0.000 9.626 ( 0.000 0.000 -0.000) 0.000 9.710 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 10.820 6.247 7.419) 14.531 0.293 ( 11.856 6.845 7.986) 15.849 0.449 ( 18.195 10.505 -9.189) 22.931 0.968 ( 3.251 1.877 0.530) 3.791 1.231 ( 2.282 1.317 -0.696) 2.725 1.261 ( 1.084 0.626 -1.708) 2.118 1.281 ( 0.108 0.062 2.629) 2.632 2.447 ( -1.161 -0.671 1.806) 2.250 2.568 ( -1.914 -1.105 0.446) 2.255 3.234 ( -0.811 -0.468 -2.782) 2.935 3.500 ( 10.213 5.897 -1.119) 11.846 4.503 ( 3.011 1.738 1.102) 3.647 7.215 ( 3.975 2.295 -0.051) 4.591 7.950 ( 2.156 1.245 -1.468) 2.890 8.178 ( 1.998 1.154 1.745) 2.893 9.569 ( -3.380 -1.952 -1.387) 4.142 9.777 ( 4.235 2.445 -3.241) 5.867 9.838 ( -0.918 -0.530 4.496) 4.620 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 9.753 5.631 6.286) 12.897 0.555 ( 10.709 6.183 6.753) 14.090 0.808 ( 12.052 6.958 -6.794) 15.486 1.062 ( 4.157 2.400 0.931) 4.890 1.278 ( 0.147 0.085 0.610) 0.633 1.306 ( 2.598 1.500 1.714) 3.455 1.328 ( 6.442 3.719 -2.340) 7.798 2.414 ( -1.485 -0.857 0.764) 1.877 2.501 ( -3.857 -2.227 3.579) 5.714 3.269 ( 3.685 2.128 -5.347) 6.834 3.768 ( 12.526 7.232 -0.972) 14.496 4.599 ( 5.118 2.955 1.217) 6.034 7.340 ( 6.542 3.777 -0.370) 7.564 8.023 ( 4.105 2.370 -2.765) 5.488 8.246 ( 3.764 2.173 3.631) 5.664 9.490 ( -3.407 -1.967 -2.033) 4.428 9.805 ( -1.525 -0.880 0.377) 1.800 9.891 ( 5.231 3.020 1.325) 6.183 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 8.136 4.697 4.772) 10.537 0.787 ( 9.289 5.363 5.064) 11.862 0.998 ( 4.783 2.761 -3.478) 6.527 1.141 ( 2.916 1.684 -1.017) 3.518 1.276 ( -0.322 -0.186 2.703) 2.728 1.383 ( 3.829 2.210 3.618) 5.713 1.531 ( 9.864 5.695 -4.961) 12.423 2.368 ( -3.797 -2.192 -4.183) 6.059 2.410 ( -2.397 -1.384 10.496) 10.855 3.396 ( 7.059 4.075 -6.054) 10.153 4.060 ( 12.282 7.091 -0.800) 14.205 4.732 ( 6.180 3.568 0.299) 7.142 7.499 ( 6.663 3.847 -0.998) 7.759 8.138 ( 5.801 3.349 -3.338) 7.484 8.347 ( 4.822 2.784 5.199) 7.618 9.414 ( -3.073 -1.774 -2.239) 4.196 9.768 ( -1.483 -0.856 3.032) 3.482 10.020 ( 5.739 3.313 -1.377) 6.768 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 5.413 3.125 2.589) 6.766 0.983 ( 7.402 4.274 3.337) 9.176 1.063 ( 1.767 1.020 -1.080) 2.308 1.209 ( 2.866 1.655 -1.990) 3.862 1.266 ( -0.337 -0.194 1.736) 1.779 1.471 ( 3.529 2.037 3.891) 5.634 1.723 ( 5.636 3.254 -3.429) 7.356 2.255 ( -4.460 -2.575 4.857) 7.079 2.393 ( 0.111 0.064 3.099) 3.102 3.583 ( 8.696 5.021 -4.898) 11.173 4.321 ( 9.928 5.732 -1.075) 11.515 4.880 ( 6.496 3.750 -0.995) 7.567 7.632 ( 4.679 2.702 -1.480) 5.602 8.286 ( 6.664 3.847 -3.089) 8.292 8.460 ( 4.689 2.707 5.880) 7.993 9.350 ( -2.396 -1.384 -2.126) 3.489 9.741 ( -0.777 -0.449 3.494) 3.607 10.152 ( 5.481 3.164 -2.194) 6.698 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 1.715 0.990 -0.335) 2.009 1.092 ( 2.163 1.249 0.768) 2.613 1.129 ( 3.362 1.941 2.406) 4.567 1.245 ( 0.434 0.250 -0.530) 0.729 1.305 ( 4.005 2.312 -1.750) 4.945 1.538 ( 2.073 1.197 2.535) 3.486 1.761 ( -2.138 -1.234 1.278) 2.780 2.199 ( -0.367 -0.212 5.776) 5.792 2.405 ( 0.809 0.467 0.632) 1.127 3.781 ( 8.049 4.647 -2.903) 9.737 4.510 ( 6.352 3.667 -1.420) 7.471 5.026 ( 5.889 3.400 -1.748) 7.021 7.713 ( 2.337 1.349 -1.281) 2.988 8.433 ( 5.746 3.318 -2.658) 7.148 8.555 ( 3.354 1.937 5.521) 6.744 9.305 ( -1.486 -0.858 -1.763) 2.460 9.734 ( 0.120 0.070 2.890) 2.894 10.267 ( 4.342 2.507 -2.062) 5.421 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -0.021 -0.012 -1.200) 1.201 1.125 ( 0.592 0.342 1.103) 1.297 1.171 ( 0.914 0.528 0.965) 1.430 1.262 ( 0.825 0.477 -0.658) 1.158 1.417 ( 5.115 2.953 -3.024) 6.636 1.567 ( 0.602 0.347 0.827) 1.080 1.670 ( -4.687 -2.706 5.204) 7.509 2.209 ( 0.590 0.341 3.058) 3.133 2.426 ( 0.822 0.475 -0.102) 0.954 3.937 ( 4.948 2.857 -1.134) 5.825 4.615 ( 2.816 1.626 -1.139) 3.446 5.140 ( 3.660 2.113 -1.345) 4.435 7.747 ( 0.786 0.454 -0.640) 1.110 8.541 ( 3.418 1.974 -2.296) 4.567 8.611 ( 1.388 0.801 4.114) 4.415 9.281 ( -0.633 -0.365 -1.057) 1.285 9.742 ( 0.453 0.261 1.604) 1.687 10.347 ( 2.409 1.391 -1.222) 3.039 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 -0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 -0.000) 0.000 2.216 ( 0.000 0.000 -0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 5.184 ( 0.000 0.000 -0.000) 0.000 7.755 ( 0.000 0.000 0.000) 0.000 8.583 ( 0.000 0.000 0.000) 0.000 8.624 ( 0.000 0.000 0.000) 0.000 9.274 ( 0.000 0.000 0.000) 0.000 9.748 ( 0.000 0.000 -0.000) 0.000 10.375 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 16 (9/104) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 5.087 8.811 0.000) 10.175 0.546 ( 6.620 11.465 0.000) 13.239 0.721 ( 8.345 14.454 0.000) 16.690 1.036 ( 2.593 4.492 0.000) 5.187 1.278 ( 0.884 1.531 0.000) 1.768 1.285 ( 1.001 1.734 0.000) 2.002 1.297 ( 2.168 3.755 0.000) 4.335 2.420 ( -0.999 -1.730 0.000) 1.998 2.526 ( -1.812 -3.138 0.000) 3.624 3.255 ( 1.768 3.061 0.000) 3.535 3.696 ( 7.257 12.570 0.000) 14.515 4.562 ( 2.333 4.041 0.000) 4.666 7.305 ( 3.695 6.399 0.000) 7.389 7.994 ( 1.809 3.133 0.000) 3.618 8.226 ( 2.053 3.555 0.000) 4.105 9.512 ( -1.947 -3.373 0.000) 3.894 9.815 ( -0.918 -1.590 0.000) 1.836 9.858 ( 2.940 5.093 0.000) 5.880 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 9.611 5.136 3.669) 11.498 0.752 ( 5.399 9.472 2.674) 11.226 0.950 ( 5.327 6.142 -2.586) 8.531 1.124 ( 2.247 3.388 -0.121) 4.067 1.289 ( -0.430 1.251 1.692) 2.148 1.340 ( 3.338 1.779 1.130) 3.948 1.444 ( 7.150 7.683 -2.409) 10.768 2.384 ( -1.114 -1.870 -1.163) 2.468 2.443 ( -3.533 -3.663 4.141) 6.561 3.361 ( 4.412 7.094 -3.208) 8.948 3.971 ( 9.287 12.295 -0.475) 15.416 4.662 ( 4.852 3.296 0.422) 5.881 7.455 ( 5.119 7.306 -0.416) 8.930 8.076 ( 4.105 2.827 -1.542) 5.218 8.317 ( 3.389 4.744 2.346) 6.285 9.443 ( -2.446 -2.510 -1.213) 3.709 9.778 ( -1.241 -1.811 1.369) 2.587 9.973 ( 4.296 4.921 -0.421) 6.546 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 8.455 3.976 3.788) 10.082 0.927 ( 5.249 7.030 2.512) 9.126 1.045 ( 1.993 1.812 -1.769) 3.223 1.182 ( 1.787 1.631 -1.251) 2.724 1.292 ( -1.048 2.119 1.478) 2.789 1.425 ( 3.993 1.756 2.714) 5.137 1.652 ( 7.183 6.102 -2.918) 9.866 2.307 ( -4.737 -3.314 1.744) 6.038 2.380 ( 0.126 -2.023 3.674) 4.196 3.540 ( 5.873 10.127 -4.006) 12.373 4.244 ( 8.320 10.731 -0.673) 13.595 4.792 ( 6.655 2.497 -0.359) 7.117 7.609 ( 3.912 6.994 -1.061) 8.084 8.193 ( 6.448 2.080 -1.781) 7.005 8.430 ( 3.659 5.149 3.687) 7.314 9.380 ( -2.424 -1.524 -1.710) 3.336 9.741 ( -0.704 -1.812 2.636) 3.276 10.100 ( 4.731 4.505 -1.476) 6.697 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 3.948 3.286 1.559) 5.368 1.055 ( 3.075 2.030 1.301) 3.907 1.101 ( 2.988 3.177 0.615) 4.405 1.219 ( 1.853 -0.217 -0.408) 1.910 1.308 ( -0.112 3.719 -0.982) 3.848 1.502 ( 3.112 0.907 2.107) 3.866 1.769 ( 1.089 1.219 -0.333) 1.668 2.211 ( -2.324 -1.803 5.765) 6.472 2.377 ( 1.447 -1.791 0.474) 2.351 3.752 ( 5.484 11.590 -3.005) 13.169 4.462 ( 5.694 7.951 -1.014) 9.831 4.938 ( 7.238 2.064 -1.393) 7.654 7.721 ( 1.296 5.986 -1.306) 6.263 8.334 ( 7.535 1.246 -1.343) 7.755 8.536 ( 2.757 4.228 3.931) 6.397 9.330 ( -2.030 -0.487 -1.734) 2.714 9.721 ( 0.354 -1.569 2.818) 3.245 10.221 ( 4.326 3.609 -1.854) 5.931 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -0.333 2.010 -1.024) 2.281 1.110 ( 2.027 0.826 1.568) 2.692 1.158 ( 0.798 0.593 1.188) 1.550 1.264 ( 1.764 2.333 -0.462) 2.961 1.369 ( 3.104 3.484 -2.375) 5.235 1.547 ( 1.642 -0.190 0.529) 1.735 1.724 ( -4.249 -2.193 4.389) 6.491 2.194 ( 0.782 -0.545 4.218) 4.325 2.390 ( 2.150 -2.023 -0.489) 2.993 3.944 ( 2.930 11.269 -1.460) 11.735 4.598 ( 2.674 4.775 -1.169) 5.597 5.073 ( 5.985 1.361 -1.623) 6.349 7.778 ( -0.905 5.051 -0.895) 5.209 8.467 ( 6.372 0.584 -1.094) 6.492 8.603 ( 1.187 2.079 3.307) 4.082 9.300 ( -1.441 0.414 -1.346) 2.015 9.721 ( 1.222 -1.391 2.076) 2.782 10.316 ( 3.069 2.297 -1.481) 4.109 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -1.113 1.663 -0.702) 2.121 1.131 ( 0.011 0.286 0.631) 0.693 1.173 ( 0.753 -0.108 0.310) 0.822 1.300 ( -0.763 3.037 -0.177) 3.136 1.467 ( 4.031 1.606 -2.551) 5.034 1.561 ( 0.843 -0.567 -1.326) 1.670 1.622 ( -4.192 -1.843 5.441) 7.112 2.202 ( 0.874 -1.013 1.474) 1.991 2.405 ( 2.004 -2.523 -0.299) 3.236 4.062 ( -1.709 9.259 -0.349) 9.422 4.656 ( 0.190 2.346 -0.566) 2.420 5.158 ( 2.810 -0.312 -0.715) 2.916 7.798 ( -2.122 4.500 -0.284) 4.984 8.557 ( 3.348 0.097 -1.030) 3.504 8.619 ( -0.045 -0.430 1.896) 1.945 9.287 ( -0.913 1.001 -0.521) 1.452 9.729 ( 1.257 -1.580 0.755) 2.156 10.369 ( 1.099 0.809 -0.559) 1.475 ======================= Grid point 31 (15/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 4.798 8.311 0.000) 9.597 0.922 ( 4.431 7.675 0.000) 8.862 1.036 ( 1.486 2.574 0.000) 2.973 1.176 ( 0.925 1.602 0.000) 1.850 1.327 ( 1.109 1.920 0.000) 2.217 1.383 ( 1.644 2.847 0.000) 3.288 1.618 ( 5.098 8.829 0.000) 10.195 2.350 ( -0.943 -1.633 0.000) 1.886 2.351 ( -2.991 -5.180 0.000) 5.981 3.546 ( 6.361 11.017 0.000) 12.721 4.232 ( 7.520 13.026 0.000) 15.041 4.737 ( 2.475 4.288 0.000) 4.951 7.616 ( 4.759 8.242 0.000) 9.517 8.140 ( 2.161 3.744 0.000) 4.323 8.426 ( 3.333 5.773 0.000) 6.666 9.395 ( -1.272 -2.203 0.000) 2.543 9.737 ( -1.212 -2.100 0.000) 2.425 10.081 ( 3.278 5.677 0.000) 6.556 ======================= Grid point 32 (16/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 5.666 5.982 1.625) 8.398 1.051 ( 1.330 4.255 1.045) 4.579 1.078 ( 3.004 2.520 -0.896) 4.022 1.196 ( 0.721 0.178 -0.096) 0.748 1.357 ( -0.629 3.772 -0.603) 3.871 1.451 ( 3.457 1.068 0.824) 3.711 1.760 ( 2.706 4.018 -0.164) 4.847 2.242 ( -3.724 -3.148 3.229) 5.848 2.329 ( 0.830 -2.856 -0.717) 3.060 3.786 ( 6.373 13.787 -1.273) 15.242 4.470 ( 5.234 11.281 -0.287) 12.439 4.837 ( 5.453 2.156 -0.567) 5.891 7.767 ( 2.612 8.359 -0.636) 8.780 8.230 ( 5.023 1.896 -0.217) 5.374 8.535 ( 2.731 4.773 1.343) 5.661 9.357 ( -1.382 -0.709 -0.809) 1.752 9.700 ( -0.430 -2.194 1.253) 2.563 10.193 ( 3.519 4.636 -0.742) 5.867 ======================= Grid point 33 (17/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 1.698 4.000 0.188) 4.349 1.082 ( 1.618 1.098 1.096) 2.241 1.155 ( 0.880 1.212 0.624) 1.622 1.236 ( 3.421 2.553 -0.190) 4.273 1.389 ( -0.144 4.123 -1.735) 4.476 1.511 ( 2.449 0.243 -0.011) 2.461 1.771 ( -2.793 -0.926 2.693) 3.989 2.181 ( -0.705 -1.233 4.193) 4.427 2.321 ( 2.038 -3.693 -1.595) 4.510 4.025 ( 4.096 14.973 -0.970) 15.553 4.626 ( 1.495 8.205 -0.476) 8.354 4.965 ( 7.193 0.662 -1.335) 7.346 7.866 ( -0.835 8.220 -0.812) 8.302 8.349 ( 7.001 0.534 -0.018) 7.022 8.606 ( 1.153 2.341 1.687) 3.107 9.333 ( -1.393 0.769 -1.098) 1.933 9.681 ( 0.862 -2.345 1.631) 2.983 10.290 ( 2.968 3.171 -1.013) 4.461 ======================= Grid point 34 (18/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -1.482 2.743 -1.002) 3.275 1.126 ( 1.340 0.689 1.459) 2.097 1.163 ( 0.320 0.149 0.150) 0.384 1.327 ( 2.313 3.404 0.245) 4.123 1.434 ( 1.282 2.767 -2.061) 3.681 1.540 ( 1.090 -0.090 -1.696) 2.018 1.684 ( -4.685 -1.476 5.167) 7.129 2.172 ( 0.755 -1.609 2.514) 3.079 2.324 ( 2.907 -4.429 -1.280) 5.451 4.210 ( -0.430 14.449 -0.265) 14.458 4.694 ( -0.764 4.662 -0.532) 4.754 5.080 ( 5.502 -0.727 -1.131) 5.664 7.909 ( -3.150 7.818 -0.445) 8.440 8.471 ( 6.301 0.014 -0.141) 6.303 8.619 ( -0.502 -0.619 1.296) 1.521 9.322 ( -1.365 1.836 -0.781) 2.417 9.679 ( 1.722 -2.706 1.097) 3.390 10.356 ( 1.710 1.573 -0.694) 2.424 ======================= Grid point 35 (19/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -1.595 2.763 -0.000) 3.191 1.137 ( -0.132 0.228 0.000) 0.263 1.171 ( 0.108 -0.187 0.000) 0.216 1.365 ( -1.645 2.848 0.000) 3.289 1.467 ( 0.648 -1.123 -0.000) 1.297 1.559 ( 0.119 -0.206 -0.000) 0.238 1.617 ( -1.178 2.040 0.000) 2.356 2.170 ( 1.159 -2.007 0.000) 2.317 2.328 ( 2.846 -4.930 -0.000) 5.692 4.282 ( -6.826 11.823 -0.000) 13.652 4.708 ( -1.640 2.841 -0.000) 3.281 5.126 ( 1.669 -2.891 0.000) 3.339 7.920 ( -4.273 7.402 0.000) 8.547 8.545 ( 1.066 -1.846 0.000) 2.131 8.593 ( 0.893 -1.547 -0.000) 1.786 9.320 ( -1.300 2.252 -0.000) 2.600 9.681 ( 1.761 -3.049 -0.000) 3.521 10.379 ( -0.111 0.192 0.000) 0.222 ======================= Grid point 47 (20/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 3.226 5.588 0.000) 6.452 1.079 ( 0.333 0.577 0.000) 0.666 1.152 ( 1.135 1.966 0.000) 2.270 1.217 ( 1.775 3.075 0.000) 3.551 1.423 ( 1.485 2.572 0.000) 2.970 1.481 ( 1.174 2.033 0.000) 2.347 1.793 ( -0.501 -0.867 0.000) 1.001 2.188 ( -1.161 -2.012 0.000) 2.323 2.274 ( -1.433 -2.482 0.000) 2.866 4.069 ( 8.044 13.932 0.000) 16.087 4.675 ( 4.929 8.536 0.000) 9.857 4.884 ( 1.578 2.733 0.000) 3.156 7.928 ( 4.139 7.169 0.000) 8.278 8.278 ( 1.776 3.077 0.000) 3.553 8.608 ( 1.315 2.278 0.000) 2.631 9.351 ( 0.096 0.166 0.000) 0.192 9.658 ( -1.043 -1.807 0.000) 2.087 10.280 ( 2.233 3.868 0.000) 4.466 ======================= Grid point 48 (21/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -0.360 3.249 -0.882) 3.385 1.102 ( 1.974 0.836 1.259) 2.486 1.163 ( -0.001 0.133 0.027) 0.136 1.305 ( 3.304 3.795 0.137) 5.034 1.461 ( -0.073 2.494 -0.833) 2.630 1.523 ( 1.427 1.116 -0.734) 1.955 1.742 ( -3.047 -1.495 2.138) 4.011 2.157 ( -0.871 -1.337 2.323) 2.818 2.235 ( 1.211 -4.616 -1.867) 5.124 4.325 ( 4.605 14.308 -0.088) 15.031 4.781 ( -1.896 6.906 0.159) 7.163 4.962 ( 6.191 -1.042 -0.899) 6.343 8.037 ( -0.762 8.467 -0.314) 8.507 8.361 ( 5.523 0.797 0.176) 5.583 8.622 ( -0.543 -0.798 0.449) 1.064 9.361 ( -0.377 1.958 -0.461) 2.047 9.629 ( 0.317 -2.733 0.609) 2.818 10.345 ( 1.636 2.207 -0.307) 2.764 ======================= Grid point 49 (22/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -1.571 2.739 -0.466) 3.192 1.136 ( 0.749 0.277 0.585) 0.990 1.166 ( 0.244 -0.026 -0.044) 0.249 1.389 ( 2.090 2.663 0.503) 3.422 1.462 ( -1.129 -0.142 -0.707) 1.340 1.552 ( 0.773 0.943 -1.289) 1.775 1.686 ( -3.210 2.010 2.091) 4.326 2.132 ( 0.372 -2.176 1.179) 2.503 2.221 ( 2.852 -5.484 -1.018) 6.265 4.496 ( -1.861 13.412 0.058) 13.540 4.779 ( -3.240 3.661 -0.013) 4.889 5.041 ( 4.533 -3.225 -0.493) 5.585 8.078 ( -4.020 8.652 -0.133) 9.541 8.469 ( 5.787 -0.199 0.026) 5.791 8.578 ( -1.679 -3.356 0.293) 3.764 9.372 ( -1.345 3.087 -0.287) 3.380 9.614 ( 1.680 -3.663 0.361) 4.046 10.379 ( 0.550 0.788 -0.164) 0.975 ======================= Grid point 62 (23/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 0.642 1.113 0.000) 1.285 1.115 ( 0.694 1.203 0.000) 1.389 1.164 ( -0.084 -0.146 0.000) 0.168 1.379 ( 1.945 3.369 0.000) 3.891 1.476 ( -0.470 -0.814 0.000) 0.939 1.551 ( 0.754 1.306 0.000) 1.508 1.731 ( 0.285 0.494 0.000) 0.571 2.126 ( -1.062 -1.840 0.000) 2.125 2.152 ( -1.763 -3.054 0.000) 3.526 4.580 ( 6.207 10.750 0.000) 12.413 4.883 ( 0.820 1.420 0.000) 1.640 4.930 ( -0.362 -0.627 0.000) 0.724 8.182 ( 3.033 5.253 0.000) 6.065 8.393 ( 1.611 2.790 0.000) 3.221 8.576 ( -2.060 -3.567 0.000) 4.119 9.407 ( 1.446 2.505 0.000) 2.893 9.573 ( -1.568 -2.715 0.000) 3.136 10.378 ( 0.631 1.093 0.000) 1.262 ======================= Grid point 63 (24/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -1.025 1.775 -0.000) 2.050 1.139 ( -0.030 0.052 0.000) 0.061 1.158 ( 0.393 -0.681 0.000) 0.786 1.427 ( -0.495 0.857 0.000) 0.990 1.450 ( 0.202 -0.351 -0.000) 0.405 1.566 ( -0.227 0.393 -0.000) 0.454 1.741 ( -1.342 2.325 0.000) 2.684 2.098 ( 0.449 -0.777 0.000) 0.897 2.125 ( 1.987 -3.442 -0.000) 3.974 4.719 ( -4.354 7.541 -0.000) 8.708 4.843 ( -1.912 3.312 -0.000) 3.824 4.950 ( 3.298 -5.713 0.000) 6.596 8.233 ( -3.283 5.687 -0.000) 6.566 8.459 ( 0.677 -1.173 0.000) 1.354 8.505 ( 1.548 -2.681 -0.000) 3.095 9.442 ( -2.034 3.523 -0.000) 4.067 9.537 ( 2.150 -3.724 -0.000) 4.300 10.389 ( -0.126 0.219 0.000) 0.253 ======================= Grid point 211 (25/104) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 0.000 0.000 12.978) 12.978 0.354 ( 0.000 0.000 16.434) 16.434 0.518 ( 0.000 0.000 20.861) 20.861 1.035 ( -0.000 0.000 -4.581) 4.581 1.142 ( -0.000 0.000 -5.992) 5.992 1.301 ( 0.000 0.000 0.713) 0.713 1.338 ( 0.000 0.000 8.194) 8.194 2.199 ( -0.000 0.000 -14.184) 14.184 2.601 ( -0.000 0.000 1.017) 1.017 2.931 ( 0.000 0.000 -13.418) 13.418 3.689 ( -0.000 -0.000 16.101) 16.101 4.326 ( -0.000 0.000 -4.030) 4.030 7.189 ( 0.000 0.000 2.124) 2.124 7.635 ( -0.000 0.000 -12.386) 12.386 8.231 ( 0.000 0.000 13.609) 13.609 9.426 ( -0.000 -0.000 -9.194) 9.194 9.818 ( 0.000 0.000 8.481) 8.481 10.187 ( -0.000 0.000 -2.475) 2.475 ======================= Grid point 212 (26/104) ======================= q-point: ( 0.07 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 9.207 5.315 4.562) 11.568 0.476 ( 7.281 4.203 11.962) 14.621 0.657 ( 8.617 4.975 14.726) 17.773 1.005 ( -0.409 -0.236 -0.732) 0.871 1.152 ( 0.938 0.542 -5.490) 5.596 1.302 ( 1.116 0.644 3.294) 3.537 1.351 ( 1.643 0.948 5.685) 5.994 2.209 ( 0.472 0.273 -14.963) 14.973 2.668 ( 0.778 0.449 4.463) 4.552 3.094 ( 10.964 6.330 -19.866) 23.557 3.595 ( -2.178 -1.258 19.835) 19.994 4.424 ( 5.642 3.257 -6.673) 9.326 7.237 ( 3.929 2.268 2.202) 5.043 7.721 ( 5.318 3.070 -13.831) 15.132 8.291 ( 4.265 2.462 10.599) 11.687 9.447 ( 0.273 0.158 -11.111) 11.115 9.781 ( -1.982 -1.144 9.278) 9.556 10.085 ( -4.791 -2.766 3.961) 6.804 ======================= Grid point 213 (27/104) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 10.950 6.322 -1.410) 12.723 0.648 ( 7.316 4.224 7.956) 11.605 0.849 ( 7.134 4.119 5.233) 9.759 1.037 ( 2.097 1.210 -3.268) 4.067 1.209 ( 4.481 2.587 -2.548) 5.767 1.341 ( 1.915 1.106 2.145) 3.080 1.424 ( 4.787 2.764 7.560) 9.365 2.214 ( 0.082 0.047 -13.192) 13.192 2.630 ( -3.237 -1.869 3.306) 4.990 3.280 ( 5.642 3.257 -2.819) 7.098 3.720 ( 11.300 6.524 7.016) 14.815 4.548 ( 5.288 3.053 -6.769) 9.116 7.357 ( 6.087 3.515 2.023) 7.314 7.851 ( 6.185 3.571 -10.484) 12.685 8.398 ( 4.773 2.756 9.299) 10.809 9.397 ( -4.050 -2.338 -9.370) 10.472 9.783 ( 1.959 1.131 5.457) 5.907 10.021 ( -1.092 -0.630 3.465) 3.687 ======================= Grid point 214 (28/104) ======================= q-point: ( 0.21 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 6.338 3.659 3.097) 7.946 0.818 ( 8.030 4.636 0.322) 9.278 0.978 ( 4.297 2.481 -0.055) 4.962 1.078 ( 1.860 1.074 -5.371) 5.784 1.299 ( 1.499 0.866 -0.326) 1.762 1.416 ( 4.626 2.671 0.601) 5.375 1.569 ( 7.609 4.393 7.765) 11.726 2.218 ( 0.389 0.224 -9.562) 9.573 2.540 ( -4.252 -2.455 0.891) 4.990 3.430 ( 7.865 4.541 6.612) 11.234 4.004 ( 11.974 6.913 0.166) 13.827 4.677 ( 5.883 3.397 -6.221) 9.211 7.501 ( 5.986 3.456 1.314) 7.036 8.014 ( 7.816 4.513 -6.860) 11.336 8.509 ( 4.735 2.734 8.859) 10.410 9.296 ( -4.225 -2.439 -9.242) 10.451 9.836 ( 1.997 1.153 4.896) 5.412 10.027 ( 1.693 0.978 0.300) 1.978 ======================= Grid point 215 (29/104) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 2.521 1.455 1.156) 3.132 0.991 ( 6.444 3.720 -0.804) 7.484 1.071 ( 4.117 2.377 0.694) 4.805 1.136 ( 3.056 1.765 -5.511) 6.545 1.296 ( -1.265 -0.731 1.220) 1.903 1.501 ( 2.317 1.337 -1.213) 2.937 1.742 ( 6.199 3.579 5.025) 8.745 2.237 ( 1.258 0.726 -5.224) 5.422 2.445 ( -3.570 -2.061 -0.653) 4.174 3.640 ( 9.825 5.672 9.372) 14.715 4.249 ( 8.960 5.173 -3.154) 10.817 4.820 ( 6.325 3.652 -4.997) 8.850 7.625 ( 4.619 2.667 0.880) 5.406 8.202 ( 8.073 4.661 -4.222) 10.233 8.611 ( 3.917 2.261 7.874) 9.080 9.213 ( -2.751 -1.588 -9.850) 10.349 9.864 ( 0.589 0.340 7.229) 7.261 10.096 ( 3.984 2.300 -3.128) 5.563 ======================= Grid point 216 (30/104) ======================= q-point: ( 0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.976 0.563 0.319) 1.171 1.110 ( 3.815 2.203 0.734) 4.466 1.158 ( 2.836 1.637 -0.340) 3.292 1.216 ( 3.168 1.829 -3.465) 5.038 1.259 ( -0.812 -0.469 -0.067) 0.940 1.530 ( 0.442 0.255 -2.664) 2.712 1.820 ( 0.271 0.157 3.198) 3.213 2.269 ( 1.202 0.694 -1.803) 2.276 2.389 ( -1.086 -0.627 -0.763) 1.468 3.864 ( 9.053 5.227 10.031) 14.488 4.418 ( 5.759 3.325 -5.536) 8.653 4.963 ( 5.900 3.407 -4.080) 7.941 7.713 ( 3.018 1.742 1.327) 3.729 8.371 ( 6.175 3.565 -3.110) 7.779 8.682 ( 2.125 1.227 6.304) 6.765 9.172 ( -0.793 -0.458 -9.218) 9.264 9.871 ( 0.024 0.014 8.398) 8.398 10.196 ( 4.280 2.471 -4.505) 6.688 ======================= Grid point 217 (31/104) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 1.168 0.674 1.739) 2.201 1.162 ( 0.193 0.112 2.368) 2.378 1.188 ( 0.191 0.110 0.449) 0.500 1.227 ( 0.850 0.491 -2.776) 2.945 1.327 ( 3.825 2.209 -4.228) 6.114 1.533 ( 0.030 0.018 -2.991) 2.991 1.763 ( -4.660 -2.690 1.365) 5.551 2.283 ( -0.075 -0.043 1.391) 1.394 2.387 ( 0.473 0.273 -1.187) 1.307 4.037 ( 5.462 3.153 9.687) 11.559 4.522 ( 3.321 1.918 -6.285) 7.362 5.083 ( 4.174 2.410 -3.881) 6.188 7.766 ( 1.581 0.913 2.226) 2.879 8.480 ( 3.117 1.800 -3.327) 4.901 8.707 ( 0.071 0.041 4.717) 4.717 9.172 ( 0.557 0.322 -7.498) 7.526 9.866 ( -0.474 -0.273 8.385) 8.402 10.284 ( 3.137 1.811 -4.523) 5.794 ======================= Grid point 218 (32/104) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 1.109 0.640 3.063) 3.320 1.141 ( -1.148 -0.663 1.061) 1.698 1.187 ( -0.783 -0.452 0.147) 0.916 1.252 ( 0.978 0.565 -1.585) 1.946 1.404 ( 2.873 1.659 -5.873) 6.745 1.533 ( -0.354 -0.204 -1.706) 1.754 1.634 ( -5.578 -3.220 -0.944) 6.510 2.262 ( -1.679 -0.969 3.450) 3.958 2.396 ( 0.129 0.075 -2.206) 2.211 4.105 ( 0.367 0.212 8.978) 8.988 4.574 ( 1.046 0.604 -5.693) 5.820 5.147 ( 1.142 0.659 -3.538) 3.776 7.789 ( 0.481 0.278 2.859) 2.913 8.516 ( 0.135 0.078 -4.236) 4.239 8.689 ( -1.631 -0.941 4.146) 4.554 9.189 ( 0.729 0.421 -6.411) 6.466 9.847 ( -1.203 -0.695 7.689) 7.813 10.334 ( 1.092 0.631 -3.777) 3.982 ======================= Grid point 220 (33/104) ======================= q-point: (-0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -0.724 -0.418 2.344) 2.488 1.111 ( -1.756 -1.014 -0.676) 2.138 1.154 ( -1.862 -1.075 -0.261) 2.166 1.265 ( -0.000 -0.000 -0.118) 0.118 1.431 ( -4.338 -2.504 -1.958) 5.378 1.469 ( -0.902 -0.521 -5.548) 5.645 1.609 ( 3.451 1.992 -1.866) 4.400 2.210 ( -2.728 -1.575 3.027) 4.369 2.388 ( -0.797 -0.460 -2.470) 2.636 4.062 ( -3.809 -2.199 9.133) 10.136 4.560 ( -2.482 -1.433 -5.384) 6.099 5.130 ( -2.568 -1.483 -2.572) 3.925 7.789 ( -0.561 -0.324 2.873) 2.945 8.488 ( -2.548 -1.471 -5.089) 5.879 8.634 ( -3.060 -1.767 4.575) 5.781 9.204 ( 0.641 0.370 -6.741) 6.782 9.812 ( -1.658 -0.957 6.728) 6.995 10.332 ( -1.287 -0.743 -2.643) 3.033 ======================= Grid point 221 (34/104) ======================= q-point: (-0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -4.148 -2.395 0.025) 4.789 1.042 ( -4.644 -2.681 -3.437) 6.369 1.112 ( -1.574 -0.909 0.652) 1.931 1.242 ( -2.143 -1.237 -1.264) 2.779 1.318 ( -3.323 -1.919 0.443) 3.863 1.449 ( -1.851 -1.069 -4.743) 5.202 1.737 ( 6.297 3.636 -1.318) 7.390 2.142 ( -2.884 -1.665 1.145) 3.522 2.364 ( -1.069 -0.617 -2.426) 2.722 3.944 ( -6.096 -3.520 10.669) 12.782 4.451 ( -6.954 -4.015 -6.199) 10.144 5.031 ( -5.806 -3.352 -1.745) 6.928 7.758 ( -2.274 -1.313 2.491) 3.619 8.395 ( -5.619 -3.244 -5.720) 8.650 8.555 ( -3.525 -2.035 5.616) 6.935 9.225 ( 1.414 0.816 -7.815) 7.984 9.776 ( -1.352 -0.781 5.608) 5.821 10.276 ( -3.405 -1.966 -1.349) 4.156 ======================= Grid point 222 (35/104) ======================= q-point: (-0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -7.016 -4.051 -1.353) 8.214 0.896 ( -7.530 -4.348 -2.925) 9.174 1.076 ( -1.743 -1.006 -0.719) 2.137 1.193 ( -1.653 -0.954 -4.298) 4.702 1.265 ( -2.089 -1.206 2.757) 3.663 1.391 ( -2.845 -1.643 -2.949) 4.415 1.812 ( -1.849 -1.068 3.486) 4.088 2.121 ( 2.157 1.245 -4.500) 5.143 2.353 ( 0.576 0.332 -1.431) 1.578 3.793 ( -6.592 -3.806 13.111) 15.160 4.240 ( -11.181 -6.455 -7.932) 15.152 4.873 ( -7.550 -4.359 -2.093) 8.966 7.677 ( -4.827 -2.787 2.260) 6.014 8.234 ( -7.946 -4.587 -6.926) 11.495 8.477 ( -3.116 -1.799 7.226) 8.073 9.276 ( 3.042 1.756 -8.441) 9.143 9.753 ( -0.604 -0.348 4.326) 4.382 10.181 ( -4.657 -2.689 0.086) 5.378 ======================= Grid point 223 (36/104) ======================= q-point: (-0.21 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -8.279 -4.780 -0.627) 9.581 0.708 ( -8.475 -4.893 -0.185) 9.788 1.022 ( -3.158 -1.823 -2.886) 4.650 1.159 ( -1.766 -1.020 -4.226) 4.693 1.208 ( -2.464 -1.422 2.380) 3.709 1.334 ( -1.844 -1.064 -0.778) 2.266 1.670 ( -8.886 -5.131 6.850) 12.337 2.178 ( 1.203 0.694 -9.734) 9.832 2.423 ( 5.485 3.167 1.437) 6.494 3.651 ( -5.423 -3.131 15.802) 16.998 3.941 ( -14.505 -8.374 -10.820) 19.940 4.696 ( -7.414 -4.281 -3.443) 9.227 7.537 ( -6.972 -4.026 2.443) 8.414 8.045 ( -7.971 -4.602 -9.338) 13.112 8.409 ( -2.781 -1.605 9.069) 9.621 9.364 ( 4.344 2.508 -8.364) 9.753 9.745 ( -0.274 -0.158 3.337) 3.352 10.074 ( -4.100 -2.367 2.032) 5.152 ======================= Grid point 224 (37/104) ======================= q-point: (-0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( -7.657 -4.421 3.085) 9.364 0.514 ( -7.886 -4.553 4.697) 10.246 0.918 ( -6.205 -3.582 -1.274) 7.277 1.086 ( -4.159 -2.401 3.592) 5.997 1.172 ( -0.937 -0.541 -4.626) 4.751 1.306 ( -0.697 -0.402 0.790) 1.128 1.458 ( -8.097 -4.675 7.672) 12.095 2.186 ( 0.043 0.025 -12.345) 12.345 2.563 ( 5.651 3.262 3.215) 7.274 3.546 ( -7.815 -4.512 5.324) 10.477 3.586 ( -11.338 -6.546 -2.897) 13.409 4.540 ( -5.934 -3.426 -4.737) 8.330 7.371 ( -6.889 -3.978 2.521) 8.345 7.874 ( -6.774 -3.911 -12.201) 14.492 8.346 ( -2.745 -1.585 10.183) 10.665 9.458 ( 2.952 1.704 -10.100) 10.660 9.738 ( 0.070 0.041 5.512) 5.513 10.016 ( -0.345 -0.199 4.495) 4.513 ======================= Grid point 225 (38/104) ======================= q-point: (-0.07 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( -3.755 -2.168 9.560) 10.497 0.378 ( -2.967 -1.713 13.687) 14.109 0.711 ( -11.294 -6.521 10.424) 16.696 1.016 ( -0.695 -0.401 1.128) 1.385 1.152 ( -0.776 -0.448 -6.174) 6.239 1.296 ( -0.135 -0.078 2.622) 2.627 1.343 ( -1.758 -1.015 6.417) 6.730 2.193 ( 0.534 0.308 -14.194) 14.208 2.651 ( 1.027 0.593 4.121) 4.289 3.156 ( -17.336 -10.009 -21.334) 29.255 3.586 ( 4.288 2.476 19.999) 20.603 4.416 ( -5.132 -2.963 -5.730) 8.243 7.239 ( -4.178 -2.412 2.277) 5.334 7.727 ( -5.956 -3.439 -14.473) 16.024 8.279 ( -3.034 -1.751 11.194) 11.729 9.464 ( -2.094 -1.209 -11.882) 12.126 9.776 ( 2.864 1.654 9.484) 10.044 10.075 ( 5.491 3.170 4.545) 7.801 ======================= Grid point 227 (39/104) ======================= q-point: ( 0.07 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 10.559 7.143 1.619) 12.851 0.513 ( 8.696 4.151 9.159) 13.294 0.846 ( 1.902 9.253 3.833) 10.194 1.038 ( 0.168 3.350 0.117) 3.356 1.180 ( 2.115 2.299 -3.677) 4.825 1.317 ( 1.675 0.417 1.494) 2.283 1.401 ( 2.303 5.389 7.316) 9.374 2.199 ( 0.989 -0.605 -13.396) 13.446 2.622 ( -0.159 -4.808 3.954) 6.226 3.333 ( -1.943 13.151 -8.760) 15.921 3.632 ( 7.721 6.881 10.629) 14.830 4.505 ( 3.233 4.640 -5.872) 8.153 7.328 ( 3.329 6.589 2.278) 7.726 7.820 ( 2.657 6.190 -12.144) 13.887 8.350 ( 3.695 3.026 9.804) 10.906 9.445 ( -3.359 -1.395 -10.414) 11.031 9.758 ( 1.316 -0.457 6.695) 6.839 10.024 ( -0.457 -1.782 4.473) 4.837 ======================= Grid point 228 (40/104) ======================= q-point: ( 0.14 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 8.998 3.220 6.367) 11.484 0.736 ( 8.629 6.920 -0.728) 11.085 0.953 ( 2.231 4.706 -0.287) 5.216 1.071 ( 0.587 2.085 -4.752) 5.222 1.276 ( 3.747 3.476 -1.126) 5.233 1.358 ( 3.220 0.553 1.758) 3.710 1.524 ( 4.298 7.397 7.688) 11.501 2.207 ( 0.618 -0.505 -10.915) 10.944 2.553 ( -1.647 -5.381 2.321) 6.088 3.425 ( 1.360 10.001 4.214) 10.938 3.909 ( 10.323 11.896 1.004) 15.783 4.614 ( 4.608 3.607 -5.909) 8.316 7.469 ( 4.282 7.321 1.795) 8.669 7.946 ( 5.185 5.548 -8.369) 11.301 8.454 ( 4.710 2.861 8.949) 10.510 9.348 ( -4.501 -2.698 -8.961) 10.384 9.799 ( 2.616 0.128 4.170) 4.925 10.024 ( 0.551 1.642 2.032) 2.670 ======================= Grid point 229 (41/104) ======================= q-point: ( 0.21 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 5.449 2.995 3.523) 7.147 0.928 ( 6.251 5.869 -1.074) 8.642 1.025 ( 2.963 1.902 -0.640) 3.578 1.114 ( 1.803 2.369 -5.108) 5.912 1.317 ( -0.794 1.073 0.538) 1.439 1.448 ( 4.643 0.689 0.014) 4.694 1.686 ( 5.488 6.391 5.571) 10.099 2.216 ( 1.139 -0.558 -7.188) 7.299 2.467 ( -2.320 -4.382 0.780) 5.019 3.593 ( 5.413 10.948 7.262) 14.209 4.184 ( 7.821 10.629 -1.540) 13.286 4.740 ( 6.091 2.967 -5.250) 8.571 7.608 ( 3.195 7.031 1.044) 7.793 8.110 ( 7.430 4.706 -4.984) 10.109 8.563 ( 4.415 2.685 7.962) 9.491 9.253 ( -3.559 -1.814 -9.659) 10.452 9.835 ( 2.042 -1.127 5.849) 6.296 10.075 ( 2.079 3.753 -1.311) 4.486 ======================= Grid point 230 (42/104) ======================= q-point: ( 0.29 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.883 2.170 0.145) 2.347 1.068 ( 4.243 3.552 0.399) 5.548 1.116 ( 4.403 2.417 0.208) 5.027 1.176 ( 2.874 1.956 -3.626) 5.023 1.297 ( -2.266 1.268 0.353) 2.620 1.506 ( 2.036 -0.405 -1.442) 2.528 1.806 ( 2.478 2.294 3.361) 4.765 2.238 ( 2.101 -0.703 -3.421) 4.076 2.397 ( -1.423 -2.526 0.430) 2.931 3.813 ( 6.544 11.070 7.956) 15.122 4.386 ( 4.516 8.101 -3.920) 10.069 4.882 ( 6.771 2.579 -4.153) 8.351 7.716 ( 1.495 6.281 0.955) 6.527 8.284 ( 7.548 3.358 -2.922) 8.763 8.652 ( 3.004 1.729 6.589) 7.445 9.193 ( -1.955 -0.385 -9.749) 9.951 9.850 ( 1.355 -1.493 7.822) 8.077 10.162 ( 3.134 3.862 -3.632) 6.158 ======================= Grid point 231 (43/104) ======================= q-point: ( 0.36 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.161 1.976 0.571) 2.064 1.149 ( 2.098 1.411 1.626) 3.006 1.174 ( 0.752 -0.134 -0.107) 0.771 1.250 ( 1.283 2.924 -0.541) 3.239 1.297 ( 1.236 3.166 -3.601) 4.951 1.520 ( 0.644 -0.917 -2.466) 2.709 1.807 ( -2.570 -1.428 2.231) 3.691 2.266 ( 1.628 -0.819 -0.327) 1.852 2.371 ( 0.525 -1.425 0.579) 1.625 4.019 ( 4.475 9.851 7.781) 13.328 4.509 ( 2.112 5.355 -5.490) 7.955 5.017 ( 5.870 1.965 -3.649) 7.185 7.786 ( -0.122 5.442 1.639) 5.685 8.425 ( 5.357 1.912 -2.511) 6.217 8.697 ( 1.082 0.088 5.096) 5.210 9.176 ( -0.386 0.809 -8.491) 8.538 9.854 ( 0.778 -1.517 8.626) 8.793 10.251 ( 3.063 2.837 -4.458) 6.108 ======================= Grid point 232 (44/104) ======================= q-point: ( 0.43 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 0.460 2.003 2.124) 2.956 1.153 ( -0.895 -0.668 1.172) 1.619 1.184 ( 0.291 -0.038 0.721) 0.779 1.281 ( -0.948 3.841 -1.504) 4.233 1.373 ( 2.969 2.430 -4.876) 6.205 1.519 ( 0.489 -1.242 -2.106) 2.493 1.711 ( -5.626 -2.177 1.044) 6.122 2.267 ( -0.300 -1.562 2.781) 3.204 2.376 ( 1.444 -1.352 -0.743) 2.113 4.145 ( -0.285 7.320 7.269) 10.320 4.575 ( 0.739 3.127 -5.660) 6.508 5.113 ( 3.395 0.575 -3.492) 4.904 7.823 ( -1.416 4.679 2.424) 5.457 8.502 ( 2.001 0.539 -3.302) 3.899 8.695 ( -0.422 -1.260 4.350) 4.548 9.187 ( 0.277 1.138 -7.051) 7.148 9.845 ( 0.005 -1.681 8.404) 8.571 10.317 ( 1.868 1.369 -4.216) 4.810 ======================= Grid point 233 (45/104) ======================= q-point: (-0.50 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -0.202 1.516 2.645) 3.056 1.127 ( -1.452 -0.824 0.093) 1.672 1.172 ( -1.086 -0.531 0.264) 1.238 1.292 ( -1.634 2.283 -0.775) 2.912 1.439 ( 1.641 1.581 -5.550) 5.999 1.502 ( -1.585 -1.376 -1.210) 2.423 1.608 ( -2.909 0.155 -0.486) 2.954 2.229 ( -1.656 -2.295 3.319) 4.362 2.383 ( 0.668 -1.286 -1.409) 2.021 4.153 ( -5.279 4.193 7.072) 9.770 4.594 ( -1.446 1.374 -5.221) 5.589 5.138 ( -0.118 -1.583 -2.843) 3.256 7.833 ( -2.392 3.982 2.714) 5.379 8.505 ( -1.191 -1.451 -4.058) 4.471 8.662 ( -1.719 -1.410 4.246) 4.793 9.202 ( 0.215 0.892 -6.739) 6.801 9.820 ( -0.786 -1.774 7.657) 7.899 10.339 ( -0.116 -0.151 -3.351) 3.357 ======================= Grid point 234 (46/104) ======================= q-point: (-0.43 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -3.198 0.180 1.369) 3.483 1.080 ( -2.379 -1.712 -1.523) 3.303 1.142 ( -2.084 -0.120 -0.025) 2.087 1.262 ( -2.560 -1.153 -0.701) 2.894 1.396 ( -4.946 0.211 0.552) 4.981 1.479 ( -1.817 0.868 -5.269) 5.641 1.659 ( 5.662 2.816 -1.342) 6.464 2.169 ( -2.394 -2.238 1.942) 3.809 2.373 ( -0.420 -0.948 -1.512) 1.833 4.059 ( -8.335 1.502 8.072) 11.700 4.541 ( -5.534 -0.260 -5.462) 7.780 5.076 ( -3.655 -3.923 -1.861) 5.676 7.818 ( -3.602 3.009 2.457) 5.298 8.433 ( -3.669 -4.178 -3.889) 6.785 8.609 ( -3.321 -0.322 4.085) 5.275 9.215 ( 0.537 0.698 -7.552) 7.604 9.787 ( -1.057 -1.363 6.683) 6.902 10.309 ( -2.331 -1.426 -2.202) 3.509 ======================= Grid point 235 (47/104) ======================= q-point: (-0.36 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -6.716 -1.743 0.423) 6.951 1.000 ( -5.965 -0.907 -3.103) 6.784 1.098 ( -2.226 -0.753 -0.207) 2.359 1.200 ( -1.823 -2.165 -2.073) 3.508 1.333 ( -3.997 2.373 1.616) 4.921 1.434 ( -3.281 -0.625 -3.705) 4.988 1.786 ( 4.152 1.064 0.581) 4.325 2.118 ( -0.930 -0.247 -1.244) 1.573 2.358 ( -0.443 0.029 -1.394) 1.463 3.907 ( -9.331 -0.774 9.974) 13.680 4.394 ( -10.412 -1.352 -6.296) 12.243 4.942 ( -6.050 -5.452 -1.644) 8.309 7.761 ( -5.646 1.377 2.102) 6.180 8.299 ( -5.812 -5.785 -4.440) 9.325 8.543 ( -4.413 0.733 5.099) 6.783 9.243 ( 1.994 0.743 -8.541) 8.802 9.762 ( -0.704 -0.410 5.489) 5.550 10.233 ( -4.152 -2.227 -0.934) 4.803 ======================= Grid point 236 (48/104) ======================= q-point: (-0.29 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( -8.563 -1.310 1.972) 8.884 0.857 ( -9.631 0.111 -2.727) 10.011 1.051 ( -2.100 -1.424 -1.923) 3.184 1.155 ( -1.268 -2.128 -3.904) 4.624 1.290 ( -4.283 2.857 1.944) 5.503 1.367 ( -2.988 -0.838 -1.916) 3.647 1.753 ( -5.674 -3.917 5.286) 8.688 2.157 ( 2.629 1.856 -7.212) 7.897 2.381 ( 2.621 2.440 0.348) 3.598 3.729 ( -8.480 -3.349 11.468) 14.650 4.158 ( -14.824 -1.340 -6.850) 16.384 4.773 ( -6.771 -5.135 -2.770) 8.938 7.646 ( -7.975 -0.573 2.127) 8.274 8.128 ( -7.131 -5.099 -6.671) 11.016 8.474 ( -4.556 1.209 7.310) 8.697 9.302 ( 4.011 0.537 -8.757) 9.647 9.755 ( -0.350 0.735 4.184) 4.263 10.129 ( -4.817 -2.303 0.569) 5.370 ======================= Grid point 237 (49/104) ======================= q-point: (-0.21 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -8.978 2.426 5.644) 10.879 0.679 ( -11.413 1.236 -1.386) 11.563 0.983 ( -4.309 -1.992 -2.455) 5.344 1.105 ( -1.786 -2.738 -2.807) 4.309 1.237 ( -4.817 2.348 -0.025) 5.359 1.327 ( -1.435 0.503 0.353) 1.561 1.569 ( -9.311 -4.209 7.453) 12.648 2.191 ( 0.157 0.735 -10.784) 10.810 2.497 ( 5.878 3.788 2.420) 7.400 3.548 ( -6.509 -7.035 8.782) 13.000 3.868 ( -17.282 0.631 -4.542) 17.880 4.618 ( -6.225 -2.690 -4.427) 8.098 7.484 ( -8.905 -1.491 2.319) 9.322 7.961 ( -7.197 -3.074 -9.522) 12.326 8.410 ( -4.372 1.430 9.130) 10.224 9.384 ( 5.111 -0.650 -8.699) 10.110 9.758 ( -0.865 1.560 3.663) 4.074 10.038 ( -2.949 -1.182 2.702) 4.171 ======================= Grid point 242 (50/104) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 7.519 4.984 5.768) 10.708 0.882 ( 6.517 7.158 -2.275) 9.944 1.023 ( 0.165 2.576 -2.034) 3.286 1.121 ( 0.262 2.682 -4.475) 5.224 1.338 ( 1.266 2.709 -0.154) 2.994 1.372 ( 4.269 1.190 0.706) 4.487 1.689 ( 2.284 7.776 5.608) 9.856 2.189 ( 0.624 -1.731 -8.059) 8.266 2.437 ( -0.131 -5.386 1.667) 5.639 3.650 ( 2.077 11.862 6.964) 13.911 4.166 ( 8.596 12.893 -2.529) 15.701 4.703 ( 2.074 5.410 -4.193) 7.152 7.633 ( 3.661 8.565 1.640) 9.458 8.066 ( 3.170 6.307 -5.823) 9.151 8.513 ( 4.516 3.020 7.491) 9.254 9.292 ( -3.230 -2.674 -9.286) 10.189 9.786 ( 1.941 -1.101 4.736) 5.236 10.092 ( 1.053 4.651 0.194) 4.772 ======================= Grid point 243 (51/104) ======================= q-point: ( 0.21 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 3.924 3.815 2.196) 5.897 1.035 ( 3.844 3.616 -0.702) 5.324 1.070 ( 3.426 3.739 -0.458) 5.092 1.160 ( 1.329 2.043 -2.873) 3.767 1.353 ( -1.585 2.726 -0.058) 3.154 1.458 ( 3.432 0.551 0.009) 3.476 1.790 ( 2.401 3.205 2.811) 4.892 2.188 ( 1.841 -2.126 -4.576) 5.371 2.385 ( -0.741 -3.252 1.873) 3.825 3.841 ( 4.858 13.117 5.185) 14.917 4.408 ( 5.073 11.064 -2.566) 12.439 4.804 ( 4.469 3.540 -3.585) 6.735 7.770 ( 1.846 8.666 0.925) 8.909 8.197 ( 5.781 3.973 -2.646) 7.497 8.614 ( 3.658 2.235 5.947) 7.331 9.226 ( -2.262 -0.795 -9.860) 10.147 9.804 ( 1.772 -1.684 6.875) 7.297 10.163 ( 1.701 4.637 -2.135) 5.380 ======================= Grid point 244 (52/104) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -0.007 2.810 -0.589) 2.871 1.119 ( 3.087 1.615 1.935) 3.985 1.160 ( 1.583 1.416 -0.147) 2.129 1.225 ( 3.690 3.434 -0.729) 5.093 1.353 ( -1.939 4.052 -1.392) 4.703 1.498 ( 1.216 -0.205 -1.023) 1.602 1.822 ( -0.264 -0.713 1.889) 2.037 2.212 ( 2.850 -1.733 -1.579) 3.690 2.347 ( -0.313 -2.481 3.030) 3.928 4.059 ( 4.655 12.880 3.413) 14.115 4.557 ( 0.846 8.560 -3.584) 9.319 4.927 ( 6.202 1.985 -2.851) 7.109 7.867 ( -0.526 8.504 0.979) 8.576 8.337 ( 6.552 1.974 -1.168) 6.942 8.675 ( 1.697 0.457 4.729) 5.045 9.198 ( -1.025 0.850 -9.341) 9.435 9.814 ( 1.504 -1.932 8.606) 8.948 10.239 ( 2.072 3.575 -3.714) 5.556 ======================= Grid point 245 (53/104) ======================= q-point: ( 0.36 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -0.241 2.668 0.375) 2.705 1.154 ( 0.293 -0.334 0.488) 0.660 1.183 ( 0.397 0.844 2.103) 2.300 1.319 ( 2.188 3.140 -1.027) 3.962 1.375 ( -0.354 4.571 -3.184) 5.582 1.504 ( 0.134 -0.367 -1.140) 1.205 1.774 ( -3.567 -1.393 2.446) 4.544 2.238 ( 1.756 -1.994 1.091) 2.873 2.326 ( 1.243 -2.996 2.944) 4.381 4.238 ( 1.251 11.358 2.076) 11.614 4.621 ( -1.192 5.606 -4.082) 7.037 5.043 ( 5.190 0.570 -2.643) 5.852 7.924 ( -2.433 7.961 1.635) 8.484 8.451 ( 4.664 0.700 -1.554) 4.965 8.684 ( 0.048 -1.387 4.373) 4.588 9.201 ( -0.250 1.589 -8.217) 8.373 9.816 ( 0.977 -2.157 9.312) 9.608 10.301 ( 1.762 2.034 -4.285) 5.060 ======================= Grid point 246 (54/104) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -0.140 2.351 1.318) 2.699 1.144 ( -0.986 -0.287 0.652) 1.217 1.185 ( -0.635 0.178 1.285) 1.444 1.346 ( -1.537 1.739 -1.655) 2.851 1.430 ( 1.575 3.023 -4.129) 5.354 1.506 ( 0.042 0.828 -0.004) 0.829 1.686 ( -5.175 -0.103 2.289) 5.659 2.222 ( -0.532 -2.778 3.469) 4.476 2.333 ( 2.604 -2.808 1.173) 4.005 4.310 ( -4.690 8.428 1.710) 9.795 4.642 ( -1.512 3.602 -4.132) 5.686 5.104 ( 2.143 -1.480 -2.351) 3.508 7.946 ( -3.743 7.228 2.110) 8.408 8.499 ( 0.638 -1.106 -2.734) 3.017 8.662 ( -0.242 -1.769 4.801) 5.122 9.214 ( -0.195 1.431 -7.597) 7.733 9.804 ( 0.257 -2.219 9.135) 9.404 10.336 ( 0.594 0.471 -3.996) 4.067 ======================= Grid point 248 (55/104) ======================= q-point: (-0.50 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -1.194 1.806 1.393) 2.575 1.108 ( -2.509 -0.928 -0.210) 2.683 1.170 ( -1.248 0.257 0.896) 1.558 1.309 ( -3.307 -0.517 -1.323) 3.599 1.457 ( -1.336 0.918 -1.105) 1.961 1.522 ( -0.849 1.437 -2.069) 2.659 1.634 ( -0.472 3.224 0.914) 3.384 2.178 ( -1.280 -2.489 2.555) 3.789 2.348 ( 1.734 -2.109 0.874) 2.867 4.250 ( -9.366 4.721 2.696) 10.830 4.633 ( -3.635 2.766 -4.458) 6.383 5.082 ( -1.583 -3.945 -1.579) 4.535 7.939 ( -4.826 6.145 2.010) 8.068 8.449 ( -2.933 -4.075 -2.009) 5.408 8.645 ( -0.862 -0.134 3.714) 3.815 9.221 ( -0.281 0.874 -7.877) 7.930 9.783 ( -0.268 -1.684 8.453) 8.623 10.329 ( -1.218 -0.796 -3.210) 3.525 ======================= Grid point 249 (56/104) ======================= q-point: (-0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -5.469 0.529 1.487) 5.692 1.059 ( -2.109 -0.091 -1.171) 2.414 1.143 ( -2.522 0.192 -0.272) 2.543 1.229 ( -3.966 -1.568 -0.809) 4.341 1.422 ( -3.394 1.648 1.244) 3.973 1.484 ( -2.990 -0.719 -2.718) 4.104 1.726 ( 4.483 3.859 -0.500) 5.936 2.136 ( -1.394 -0.736 0.396) 1.626 2.352 ( 0.780 -1.023 0.652) 1.442 4.095 ( -11.566 1.369 4.646) 12.540 4.560 ( -7.913 2.205 -4.876) 9.552 4.977 ( -4.538 -5.588 -1.118) 7.285 7.895 ( -6.377 4.035 1.612) 7.717 8.333 ( -4.664 -5.099 -1.609) 7.095 8.620 ( -2.780 1.148 3.438) 4.568 9.226 ( 0.425 0.268 -8.758) 8.772 9.767 ( -0.287 -0.453 7.420) 7.439 10.278 ( -3.172 -1.598 -2.227) 4.192 ======================= Grid point 250 (57/104) ======================= q-point: (-0.36 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -7.722 1.322 3.189) 8.459 1.005 ( -5.752 1.128 -2.561) 6.397 1.078 ( -3.371 -1.128 -0.994) 3.691 1.168 ( -1.896 -0.952 -2.314) 3.139 1.382 ( -2.994 1.387 1.485) 3.618 1.419 ( -3.650 -0.226 -1.951) 4.145 1.789 ( -1.058 -0.262 2.240) 2.492 2.138 ( 1.386 2.091 -3.797) 4.551 2.366 ( 1.439 0.767 0.735) 1.788 3.886 ( -12.117 -1.718 6.535) 13.874 4.401 ( -12.449 1.443 -4.366) 13.270 4.832 ( -5.753 -4.550 -2.131) 7.638 7.792 ( -8.291 0.822 1.489) 8.464 8.197 ( -5.895 -3.278 -3.132) 7.436 8.572 ( -4.331 1.944 5.131) 6.991 9.247 ( 2.158 -0.425 -9.418) 9.672 9.767 ( 0.028 1.066 6.079) 6.172 10.191 ( -4.607 -1.845 -1.151) 5.095 ======================= Grid point 258 (58/104) ======================= q-point: ( 0.21 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 1.741 3.716 0.102) 4.105 1.078 ( 3.033 1.569 1.052) 3.573 1.149 ( 1.867 2.426 -0.185) 3.067 1.211 ( 2.029 3.809 -0.617) 4.360 1.422 ( -0.792 3.826 -0.354) 3.923 1.475 ( 1.723 1.190 -0.448) 2.142 1.796 ( 1.569 -2.392 0.756) 2.959 2.151 ( 1.936 -1.140 -1.089) 2.497 2.338 ( -1.195 -1.688 2.813) 3.491 4.098 ( 5.719 12.133 1.865) 13.542 4.602 ( 4.957 7.637 -3.671) 9.817 4.888 ( 0.748 4.909 -1.325) 5.140 7.937 ( 3.234 7.492 0.793) 8.198 8.274 ( 2.660 3.930 -0.528) 4.775 8.648 ( 2.286 1.017 3.957) 4.682 9.221 ( -0.765 0.278 -9.532) 9.567 9.775 ( 0.933 -1.060 8.229) 8.349 10.250 ( 0.960 3.812 -2.784) 4.817 ======================= Grid point 259 (59/104) ======================= q-point: ( 0.29 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -0.301 2.617 -1.091) 2.851 1.136 ( 1.731 0.224 1.199) 2.118 1.183 ( 0.719 1.042 2.035) 2.396 1.300 ( 3.033 3.568 -0.674) 4.731 1.444 ( -1.492 4.494 -1.228) 4.892 1.500 ( 0.576 0.368 -0.565) 0.887 1.796 ( 0.210 -1.149 2.708) 2.949 2.173 ( 2.411 -2.090 0.225) 3.199 2.294 ( -1.119 -2.818 5.073) 5.910 4.307 ( 4.210 11.385 -2.364) 12.366 4.710 ( -0.557 6.111 -3.114) 6.881 4.963 ( 3.945 1.745 -0.784) 4.384 8.043 ( -0.492 8.549 0.768) 8.598 8.368 ( 4.938 1.253 0.211) 5.099 8.668 ( 0.261 -1.105 3.959) 4.118 9.223 ( -0.243 1.415 -9.145) 9.257 9.778 ( 0.877 -1.614 9.866) 10.035 10.299 ( 1.046 2.372 -3.907) 4.689 ======================= Grid point 260 (60/104) ======================= q-point: ( 0.36 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -0.363 2.240 -0.574) 2.341 1.150 ( 0.162 -0.130 0.859) 0.884 1.195 ( -0.140 0.375 2.174) 2.211 1.365 ( 0.947 1.445 -1.846) 2.528 1.457 ( -1.044 3.112 -1.629) 3.664 1.517 ( 0.442 1.556 0.447) 1.678 1.771 ( -3.315 1.464 4.277) 5.606 2.187 ( 1.571 -3.071 1.904) 3.940 2.257 ( 1.300 -3.592 5.236) 6.482 4.450 ( -0.439 9.182 -5.623) 10.776 4.724 ( -2.970 4.503 -1.489) 5.596 5.039 ( 3.606 -0.934 -0.849) 3.821 8.093 ( -3.457 8.533 1.304) 9.298 8.452 ( 3.627 -0.728 -1.153) 3.875 8.645 ( -0.397 -2.237 5.285) 5.753 9.235 ( -0.276 1.570 -8.840) 8.983 9.773 ( 0.667 -1.926 10.596) 10.790 10.331 ( 0.651 0.951 -4.275) 4.428 ======================= Grid point 261 (61/104) ======================= q-point: (-0.57 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -0.442 1.531 -0.464) 1.660 1.138 ( -1.343 -0.299 1.009) 1.706 1.192 ( -0.652 0.396 1.863) 2.013 1.355 ( -2.301 -0.099 -1.846) 2.951 1.478 ( 0.011 1.912 -1.228) 2.272 1.536 ( -0.071 0.554 0.054) 0.562 1.724 ( -4.347 3.967 4.019) 7.127 2.163 ( -0.084 -2.772 3.183) 4.222 2.274 ( 3.553 -2.791 3.750) 5.872 4.453 ( -7.467 5.055 -5.192) 10.406 4.722 ( -2.433 4.318 -1.889) 5.304 5.054 ( 0.438 -3.350 -0.508) 3.416 8.097 ( -5.203 7.317 1.396) 9.086 8.450 ( -1.390 -3.652 -1.262) 4.107 8.637 ( 1.195 -0.611 5.128) 5.300 9.240 ( -0.667 0.985 -8.802) 8.882 9.765 ( 0.442 -1.471 10.420) 10.533 10.338 ( -0.431 -0.166 -4.013) 4.039 ======================= Grid point 262 (62/104) ======================= q-point: (-0.50 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -1.768 -0.327 -1.025) 2.069 1.106 ( -2.342 1.130 1.533) 3.018 1.178 ( -1.390 0.390 1.409) 2.018 1.295 ( -4.238 -0.419 -0.782) 4.330 1.479 ( -1.824 0.866 0.172) 2.027 1.511 ( -1.625 -1.974 -1.419) 2.924 1.732 ( 0.120 5.172 1.908) 5.515 2.144 ( -0.174 -0.426 1.437) 1.509 2.307 ( 2.739 -1.611 3.497) 4.725 4.315 ( -11.458 1.421 -1.769) 11.680 4.703 ( -4.966 3.461 -3.726) 7.108 4.990 ( -2.886 -4.444 -0.125) 5.300 8.053 ( -6.749 3.980 0.950) 7.892 8.362 ( -3.651 -3.383 0.109) 4.979 8.653 ( 0.109 0.707 3.543) 3.615 9.232 ( -0.744 0.070 -9.035) 9.066 9.763 ( 0.349 -0.185 9.533) 9.541 10.311 ( -2.064 -0.846 -3.434) 4.095 ======================= Grid point 273 (63/104) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.069 1.294 -1.724) 2.156 1.140 ( 0.834 0.361 1.437) 1.700 1.197 ( 0.300 0.311 2.240) 2.282 1.358 ( 1.638 2.088 -1.236) 2.928 1.502 ( -0.163 0.623 0.666) 0.926 1.520 ( 0.051 1.860 -1.205) 2.216 1.798 ( 2.778 1.374 5.176) 6.033 2.135 ( 0.075 -1.376 1.674) 2.168 2.236 ( -2.339 -2.777 6.059) 7.063 4.501 ( 4.177 7.511 -8.552) 12.125 4.787 ( 1.396 1.558 -1.424) 2.531 4.997 ( -0.095 1.487 1.022) 1.807 8.190 ( 2.895 5.513 0.651) 6.261 8.394 ( 1.089 1.480 0.021) 1.838 8.635 ( -0.862 -2.034 5.188) 5.639 9.248 ( 0.356 0.998 -9.490) 9.549 9.752 ( -0.141 -0.846 11.211) 11.244 10.333 ( 0.327 1.020 -4.190) 4.325 ======================= Grid point 274 (64/104) ======================= q-point: ( 0.36 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -0.316 0.874 -1.968) 2.176 1.147 ( -0.097 -0.100 1.527) 1.533 1.199 ( -0.074 0.085 2.089) 2.092 1.381 ( -0.394 0.365 -1.446) 1.542 1.505 ( -0.801 1.683 0.915) 2.077 1.536 ( 0.389 -0.146 -0.807) 0.908 1.826 ( -2.266 2.904 6.489) 7.461 2.126 ( 1.043 -2.336 1.637) 3.038 2.199 ( 1.337 -1.769 6.911) 7.258 4.583 ( -2.008 3.577 -13.139) 13.764 4.796 ( -1.524 2.328 1.810) 3.320 5.011 ( 1.089 -1.391 1.217) 2.145 8.245 ( -3.227 5.740 1.024) 6.664 8.417 ( 1.353 -2.476 -1.680) 3.284 8.608 ( 0.556 -1.102 7.055) 7.162 9.258 ( -0.313 0.646 -9.780) 9.806 9.745 ( 0.335 -0.742 11.861) 11.889 10.342 ( -0.041 0.189 -4.379) 4.383 ======================= Grid point 422 (65/104) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 0.000 10.477) 10.477 0.687 ( -0.000 0.000 13.560) 13.560 0.708 ( 0.000 0.000 -4.034) 4.034 0.988 ( -0.000 0.000 -8.351) 8.351 1.097 ( 0.000 -0.000 10.112) 10.112 1.264 ( 0.000 0.000 -4.568) 4.568 1.553 ( 0.000 0.000 12.689) 12.689 1.871 ( 0.000 0.000 -16.112) 16.112 2.472 ( -0.000 0.000 -7.029) 7.029 2.837 ( -0.000 0.000 0.420) 0.420 3.987 ( -0.000 0.000 11.918) 11.918 4.198 ( 0.000 0.000 -7.931) 7.931 7.263 ( -0.000 0.000 5.007) 5.007 7.408 ( 0.000 -0.000 -8.733) 8.733 8.463 ( -0.000 0.000 6.803) 6.803 9.262 ( -0.000 0.000 -5.058) 5.058 9.983 ( 0.000 0.000 6.927) 6.927 10.109 ( -0.000 0.000 -4.848) 4.848 ======================= Grid point 423 (66/104) ======================= q-point: ( 0.07 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.647 0.373 10.328) 10.355 0.701 ( 2.774 1.602 2.851) 4.288 0.765 ( 2.757 1.592 2.205) 3.872 0.960 ( -1.540 -0.889 -7.171) 7.389 1.148 ( 3.183 1.838 7.122) 8.014 1.292 ( 2.447 1.413 -2.949) 4.084 1.564 ( 1.781 1.028 12.994) 13.156 1.876 ( 0.843 0.487 -15.935) 15.965 2.717 ( 14.645 8.455 -1.821) 17.008 2.797 ( -0.727 -0.420 -4.473) 4.551 3.976 ( 0.287 0.166 15.305) 15.309 4.239 ( 2.881 1.663 -10.776) 11.277 7.314 ( 4.031 2.328 5.177) 6.962 7.475 ( 5.452 3.148 -9.171) 11.124 8.500 ( 3.034 1.752 6.685) 7.547 9.252 ( -1.216 -0.702 -5.905) 6.069 9.958 ( -1.695 -0.979 6.986) 7.255 10.072 ( -2.569 -1.483 -3.705) 4.747 ======================= Grid point 424 (67/104) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 7.426 4.287 4.765) 9.809 0.787 ( 4.276 2.469 -3.107) 5.834 0.829 ( 2.892 1.669 2.910) 4.429 0.937 ( -0.176 -0.102 -6.729) 6.732 1.225 ( 3.364 1.942 2.400) 4.566 1.360 ( 2.962 1.710 -0.533) 3.462 1.647 ( 4.991 2.882 12.587) 13.844 1.917 ( 2.700 1.559 -13.922) 14.267 2.656 ( -6.302 -3.639 -0.471) 7.292 3.168 ( 17.995 10.390 -2.174) 20.892 4.029 ( 3.996 2.307 15.434) 16.109 4.330 ( 5.376 3.104 -12.340) 13.813 7.428 ( 5.397 3.116 4.349) 7.599 7.646 ( 9.085 5.245 -7.605) 12.957 8.591 ( 4.510 2.604 6.561) 8.377 9.190 ( -4.153 -2.398 -6.963) 8.454 9.934 ( 0.110 0.063 6.705) 6.706 10.016 ( -1.869 -1.079 -3.302) 3.945 ======================= Grid point 425 (68/104) ======================= q-point: ( 0.21 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 7.200 4.157 1.291) 8.413 0.886 ( 3.961 2.287 -6.350) 7.826 0.893 ( 2.802 1.618 0.002) 3.236 0.970 ( 3.432 1.981 -2.285) 4.574 1.293 ( 2.158 1.246 -0.010) 2.492 1.419 ( 1.979 1.143 -1.534) 2.752 1.770 ( 5.042 2.911 9.880) 11.468 1.998 ( 4.252 2.455 -9.694) 10.867 2.505 ( -6.354 -3.669 -2.704) 7.820 3.546 ( 14.744 8.513 4.890) 17.713 4.132 ( 4.512 2.605 6.657) 8.453 4.498 ( 8.830 5.098 -7.207) 12.486 7.552 ( 5.213 3.010 3.111) 6.776 7.880 ( 10.639 6.143 -4.791) 13.187 8.699 ( 4.630 2.673 6.878) 8.711 9.075 ( -5.259 -3.036 -8.346) 10.321 9.963 ( 2.098 1.212 4.566) 5.169 9.993 ( -0.075 -0.044 -2.264) 2.265 ======================= Grid point 426 (69/104) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 2.109 1.217 -0.484) 2.482 0.975 ( 4.185 2.416 -5.127) 7.046 1.006 ( 5.853 3.379 -1.531) 6.930 1.075 ( 4.972 2.871 0.175) 5.744 1.317 ( -0.106 -0.061 0.875) 0.883 1.447 ( 0.459 0.265 -3.832) 3.869 1.852 ( 1.478 0.853 3.462) 3.860 2.106 ( 4.782 2.761 -4.787) 7.308 2.385 ( -3.381 -1.952 -3.486) 5.233 3.858 ( 12.203 7.045 9.126) 16.788 4.233 ( 4.177 2.411 -0.783) 4.886 4.709 ( 8.784 5.071 -2.567) 10.462 7.666 ( 4.552 2.628 2.628) 5.876 8.119 ( 9.571 5.526 -3.006) 11.453 8.796 ( 3.377 1.950 8.747) 9.577 8.970 ( -3.219 -1.858 -11.375) 11.966 10.005 ( 1.242 0.717 -3.431) 3.719 10.025 ( 2.819 1.628 5.165) 6.105 ======================= Grid point 427 (70/104) ======================= q-point: ( 0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 2.448 1.414 1.499) 3.200 1.062 ( 3.309 1.910 -5.693) 6.856 1.128 ( 4.341 2.506 -0.025) 5.012 1.187 ( 4.443 2.565 0.129) 5.132 1.290 ( -2.063 -1.191 2.417) 3.393 1.447 ( -0.166 -0.096 -4.788) 4.792 1.823 ( -3.794 -2.191 -3.484) 5.598 2.207 ( 3.737 2.158 -1.067) 4.446 2.362 ( 0.987 0.570 -2.276) 2.546 4.105 ( 8.801 5.082 9.816) 14.129 4.327 ( 3.955 2.284 -3.330) 5.652 4.887 ( 6.378 3.682 -1.318) 7.481 7.760 ( 3.458 1.997 2.562) 4.744 8.306 ( 6.346 3.664 -2.456) 7.729 8.823 ( -0.899 -0.519 5.751) 5.844 8.962 ( 2.316 1.337 -8.640) 9.044 10.033 ( 0.954 0.551 2.558) 2.785 10.097 ( 3.277 1.892 -0.925) 3.896 ======================= Grid point 428 (71/104) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 2.589 1.495 3.328) 4.474 1.126 ( 2.189 1.264 -4.750) 5.381 1.201 ( 1.702 0.983 -0.206) 1.976 1.232 ( -2.096 -1.210 3.644) 4.374 1.271 ( 2.382 1.375 -1.074) 2.953 1.456 ( 1.198 0.691 -3.728) 3.976 1.702 ( -6.142 -3.546 -5.734) 9.120 2.276 ( 2.163 1.249 0.196) 2.505 2.394 ( 1.105 0.638 -0.377) 1.330 4.251 ( 3.690 2.131 7.041) 8.230 4.417 ( 3.701 2.137 -2.089) 4.757 5.002 ( 3.591 2.073 -2.230) 4.708 7.824 ( 1.996 1.153 2.502) 3.402 8.409 ( 2.584 1.492 -2.656) 3.995 8.798 ( -0.927 -0.535 2.547) 2.763 9.024 ( 2.402 1.387 -4.567) 5.343 10.042 ( -0.220 -0.127 6.219) 6.225 10.171 ( 2.907 1.678 -4.563) 5.665 ======================= Grid point 429 (72/104) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 0.917 0.529 3.453) 3.612 1.141 ( -1.721 -0.994 -2.424) 3.135 1.188 ( -0.141 -0.081 1.216) 1.226 1.241 ( 1.191 0.688 0.514) 1.468 1.307 ( 1.031 0.595 -3.068) 3.291 1.502 ( 2.018 1.165 -0.495) 2.383 1.558 ( -5.382 -3.107 -4.217) 7.510 2.304 ( 0.165 0.095 0.387) 0.432 2.397 ( -0.843 -0.487 1.418) 1.720 4.286 ( -0.325 -0.188 5.266) 5.279 4.477 ( 0.961 0.555 -1.836) 2.145 5.054 ( 0.849 0.490 -3.806) 3.930 7.851 ( 0.378 0.218 2.123) 2.167 8.434 ( -0.235 -0.136 -2.647) 2.660 8.778 ( -0.994 -0.574 3.358) 3.549 9.060 ( 0.629 0.363 -4.397) 4.457 10.021 ( -1.544 -0.891 7.613) 7.819 10.224 ( 1.529 0.883 -5.920) 6.178 ======================= Grid point 431 (73/104) ======================= q-point: (-0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -2.187 -1.263 2.852) 3.810 1.077 ( -3.434 -1.983 -2.437) 4.655 1.174 ( -1.370 -0.791 1.802) 2.397 1.263 ( -0.171 -0.099 -0.167) 0.258 1.333 ( 1.316 0.760 -5.286) 5.500 1.413 ( -4.701 -2.714 -0.341) 5.438 1.604 ( 5.014 2.895 2.268) 6.218 2.278 ( -2.485 -1.435 1.465) 3.221 2.364 ( -1.746 -1.008 0.970) 2.237 4.248 ( -2.764 -1.596 6.293) 7.056 4.447 ( -3.711 -2.143 -3.984) 5.851 5.039 ( -2.240 -1.293 -4.859) 5.505 7.841 ( -1.263 -0.729 1.218) 1.901 8.401 ( -2.738 -1.581 -2.285) 3.901 8.749 ( -1.423 -0.822 5.600) 5.836 9.056 ( -0.854 -0.493 -6.053) 6.133 9.974 ( -2.366 -1.366 7.716) 8.185 10.237 ( -0.390 -0.225 -5.934) 5.951 ======================= Grid point 432 (74/104) ======================= q-point: (-0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -4.993 -2.882 2.279) 6.199 0.990 ( -3.998 -2.308 -1.059) 4.737 1.125 ( -2.908 -1.679 0.392) 3.380 1.203 ( -4.334 -2.502 -1.609) 5.257 1.352 ( -0.930 -0.537 1.043) 1.497 1.359 ( 0.524 0.302 -1.626) 1.735 1.743 ( 6.454 3.726 2.430) 7.839 2.193 ( -4.587 -2.648 1.975) 5.653 2.328 ( -1.061 -0.613 -0.256) 1.252 4.167 ( -4.081 -2.356 8.030) 9.311 4.304 ( -8.504 -4.910 -5.890) 11.451 4.946 ( -5.756 -3.323 -5.354) 8.535 7.792 ( -2.952 -1.705 0.118) 3.411 8.299 ( -6.243 -3.604 -2.306) 7.568 8.716 ( -1.323 -0.764 9.066) 9.194 9.035 ( -0.468 -0.270 -9.051) 9.067 9.919 ( -2.224 -1.284 7.154) 7.601 10.207 ( -2.200 -1.270 -5.119) 5.715 ======================= Grid point 433 (75/104) ======================= q-point: (-0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -5.699 -3.290 4.290) 7.855 0.889 ( -4.680 -2.702 1.605) 5.637 1.035 ( -4.767 -2.752 -2.456) 6.027 1.106 ( -3.705 -2.139 -3.012) 5.232 1.327 ( -1.435 -0.828 1.295) 2.103 1.362 ( -0.175 -0.101 1.848) 1.859 1.860 ( 2.316 1.337 1.486) 3.059 2.078 ( -4.911 -2.835 -0.712) 5.715 2.338 ( 2.547 1.471 0.560) 2.994 4.038 ( -10.903 -6.295 -6.233) 14.048 4.088 ( -5.985 -3.455 9.455) 11.711 4.776 ( -8.667 -5.004 -6.285) 11.818 7.705 ( -4.550 -2.627 -0.225) 5.259 8.112 ( -9.616 -5.552 -3.067) 11.520 8.684 ( -1.660 -0.958 11.419) 11.578 9.052 ( 2.103 1.214 -11.352) 11.608 9.879 ( -1.165 -0.673 6.543) 6.680 10.141 ( -3.242 -1.872 -3.852) 5.372 ======================= Grid point 434 (76/104) ======================= q-point: (-0.21 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -5.489 -3.169 7.269) 9.644 0.781 ( -4.429 -2.557 5.540) 7.539 0.920 ( -4.852 -2.802 -5.219) 7.657 1.032 ( -2.668 -1.540 -5.408) 6.223 1.284 ( -2.154 -1.243 1.680) 3.001 1.353 ( -0.618 -0.357 3.166) 3.245 1.809 ( -5.974 -3.449 6.353) 9.378 1.989 ( -3.000 -1.732 -8.514) 9.192 2.454 ( 6.921 3.996 1.860) 8.205 3.700 ( -16.987 -9.807 -9.932) 21.986 4.000 ( -2.795 -1.613 15.288) 15.625 4.563 ( -9.260 -5.346 -8.545) 13.687 7.585 ( -5.742 -3.315 1.066) 6.716 7.872 ( -10.637 -6.141 -5.010) 13.265 8.635 ( -2.593 -1.497 10.506) 10.924 9.129 ( 4.139 2.390 -10.989) 11.983 9.869 ( 0.405 0.234 6.608) 6.624 10.069 ( -2.652 -1.531 -2.661) 4.057 ======================= Grid point 435 (77/104) ======================= q-point: (-0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -4.352 -2.513 8.805) 10.138 0.697 ( -2.679 -1.547 8.816) 9.343 0.822 ( -3.340 -1.928 -4.709) 6.087 0.984 ( -1.453 -0.839 -7.312) 7.502 1.231 ( -2.465 -1.423 2.778) 3.978 1.330 ( -1.600 -0.924 1.580) 2.431 1.651 ( -6.335 -3.658 10.719) 12.978 1.921 ( -2.743 -1.584 -12.741) 13.129 2.622 ( 6.865 3.963 2.379) 8.276 3.260 ( -20.669 -11.933 -10.579) 26.106 3.956 ( -0.911 -0.526 17.217) 17.249 4.372 ( -6.874 -3.969 -10.950) 13.524 7.444 ( -6.150 -3.551 3.776) 8.043 7.641 ( -8.870 -5.121 -8.100) 13.058 8.567 ( -3.174 -1.832 8.380) 9.146 9.218 ( 3.014 1.740 -9.103) 9.746 9.898 ( 2.087 1.205 7.230) 7.621 10.036 ( 0.091 0.053 -2.295) 2.297 ======================= Grid point 436 (78/104) ======================= q-point: (-0.07 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -0.313 -0.181 10.491) 10.497 0.662 ( -0.099 -0.057 7.585) 7.586 0.763 ( -2.223 -1.284 -0.327) 2.588 0.969 ( 0.378 0.218 -7.625) 7.638 1.159 ( -3.854 -2.225 6.998) 8.293 1.284 ( -1.710 -0.987 -2.832) 3.453 1.559 ( -1.438 -0.830 12.964) 13.070 1.876 ( -0.956 -0.552 -15.348) 15.388 2.698 ( -8.583 -4.955 -0.402) 9.919 2.830 ( -6.773 -3.910 -7.228) 10.649 3.962 ( 1.312 0.758 15.184) 15.260 4.248 ( -3.881 -2.241 -10.204) 11.144 7.317 ( -4.367 -2.521 5.156) 7.212 7.474 ( -5.338 -3.082 -9.338) 11.189 8.497 ( -2.576 -1.487 7.005) 7.610 9.257 ( 0.584 0.337 -6.377) 6.412 9.954 ( 2.240 1.293 7.060) 7.519 10.071 ( 2.450 1.415 -3.408) 4.429 ======================= Grid point 438 (79/104) ======================= q-point: ( 0.07 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 3.755 4.662 7.267) 9.416 0.728 ( 5.002 1.782 4.847) 7.189 0.805 ( 1.787 2.464 -1.480) 3.385 0.958 ( -1.233 0.953 -7.109) 7.277 1.212 ( 1.462 3.541 3.577) 5.241 1.329 ( 2.253 1.879 -0.343) 2.954 1.614 ( 2.717 4.533 12.356) 13.439 1.903 ( 1.184 2.364 -14.167) 14.412 2.686 ( -1.944 -6.254 1.889) 6.816 3.084 ( 8.172 20.900 -7.877) 23.783 3.989 ( 3.811 1.803 17.212) 17.721 4.308 ( 1.266 5.139 -12.402) 13.484 7.405 ( 3.048 6.330 4.765) 8.490 7.587 ( 4.634 7.650 -8.738) 12.504 8.556 ( 2.809 3.408 7.234) 8.475 9.224 ( -2.433 -2.405 -7.556) 8.294 9.924 ( -0.044 -2.082 7.000) 7.303 10.034 ( -1.268 -1.309 -2.786) 3.329 ======================= Grid point 439 (80/104) ======================= q-point: ( 0.14 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 6.954 5.732 2.432) 9.334 0.838 ( 4.360 2.718 -0.951) 5.225 0.873 ( 2.973 3.122 -0.345) 4.325 0.961 ( 0.197 2.458 -5.185) 5.741 1.276 ( 1.942 2.669 0.512) 3.340 1.387 ( 2.690 1.010 0.181) 2.879 1.726 ( 4.024 4.955 10.723) 12.479 1.963 ( 2.676 2.819 -11.366) 12.013 2.562 ( -4.700 -5.588 -0.764) 7.342 3.429 ( 10.445 14.355 -0.382) 17.757 4.117 ( 4.718 6.663 13.696) 15.945 4.410 ( 5.332 4.873 -11.927) 13.944 7.530 ( 3.404 6.706 3.481) 8.287 7.778 ( 8.253 7.606 -6.124) 12.786 8.651 ( 4.095 3.166 7.445) 9.067 9.128 ( -4.540 -3.643 -8.437) 10.250 9.923 ( 1.658 -1.183 5.231) 5.614 10.016 ( -0.700 1.496 -2.159) 2.718 ======================= Grid point 440 (81/104) ======================= q-point: ( 0.21 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 3.530 2.530 -0.893) 4.434 0.934 ( 4.317 4.213 -1.523) 6.222 0.971 ( 3.351 4.583 -2.835) 6.346 1.029 ( 3.730 3.622 -0.906) 5.278 1.320 ( 0.517 1.378 0.108) 1.476 1.436 ( 1.621 0.741 -1.780) 2.519 1.828 ( 2.709 2.431 6.343) 7.313 2.053 ( 4.297 2.773 -6.729) 8.452 2.432 ( -4.411 -3.401 -2.656) 6.171 3.733 ( 10.733 9.686 5.240) 15.377 4.250 ( 1.466 8.812 4.337) 9.930 4.592 ( 9.463 4.347 -5.608) 11.828 7.651 ( 2.777 6.557 2.563) 7.568 8.009 ( 9.565 6.524 -3.630) 12.133 8.752 ( 4.000 2.405 8.335) 9.552 9.015 ( -4.234 -2.654 -10.383) 11.523 9.950 ( 2.707 -1.089 2.228) 3.671 10.040 ( 0.417 3.396 -0.153) 3.425 ======================= Grid point 441 (82/104) ======================= q-point: ( 0.29 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 1.910 1.958 0.157) 2.740 1.044 ( 2.572 4.227 -4.455) 6.658 1.084 ( 4.405 4.070 -0.378) 6.010 1.139 ( 4.388 3.489 0.032) 5.606 1.319 ( -1.618 0.444 1.531) 2.271 1.454 ( -0.108 0.579 -3.314) 3.366 1.852 ( -1.110 -0.896 -0.401) 1.482 2.156 ( 4.362 2.131 -2.347) 5.392 2.364 ( -0.959 -0.282 -2.634) 2.817 3.994 ( 9.683 6.483 7.011) 13.600 4.352 ( 0.249 8.703 -0.555) 8.724 4.793 ( 8.477 3.459 -1.912) 9.353 7.755 ( 1.870 6.059 2.325) 6.754 8.222 ( 8.023 4.687 -2.352) 9.585 8.817 ( 1.237 -0.176 8.806) 8.894 8.957 ( -0.454 0.829 -11.656) 11.694 9.992 ( 2.943 -0.755 2.078) 3.681 10.089 ( 1.159 3.381 -0.313) 3.588 ======================= Grid point 442 (83/104) ======================= q-point: ( 0.36 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 2.204 2.053 2.194) 3.727 1.113 ( 1.549 2.628 -3.837) 4.902 1.183 ( 2.589 2.898 -0.152) 3.889 1.239 ( 3.213 2.678 -0.400) 4.202 1.278 ( -3.105 0.346 2.216) 3.830 1.458 ( -0.124 1.278 -2.978) 3.242 1.779 ( -5.123 -1.691 -4.556) 7.061 2.237 ( 3.197 0.786 -0.327) 3.308 2.379 ( 1.430 0.828 -1.021) 1.942 4.188 ( 6.481 3.592 5.567) 9.268 4.436 ( 0.007 7.593 -0.882) 7.644 4.945 ( 5.577 2.247 -1.587) 6.218 7.834 ( 0.588 5.273 2.300) 5.783 8.370 ( 4.523 2.725 -2.166) 5.708 8.804 ( -0.705 -1.119 3.526) 3.766 8.999 ( 2.244 2.091 -6.040) 6.774 10.026 ( 1.599 -0.709 5.127) 5.417 10.147 ( 2.006 2.466 -3.376) 4.637 ======================= Grid point 443 (84/104) ======================= q-point: ( 0.43 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 1.767 1.190 2.969) 3.654 1.151 ( 0.477 0.972 -1.817) 2.116 1.204 ( -1.861 -0.204 0.553) 1.952 1.258 ( -0.465 3.288 0.340) 3.338 1.297 ( 1.151 1.341 -1.984) 2.657 1.486 ( 1.254 2.274 -0.331) 2.618 1.659 ( -7.045 -0.401 -4.809) 8.539 2.282 ( 1.751 -0.622 0.030) 1.859 2.402 ( 0.300 -0.007 1.081) 1.122 4.284 ( 1.725 1.427 3.324) 4.008 4.499 ( -0.520 5.383 -0.149) 5.410 5.031 ( 2.560 0.865 -2.841) 3.921 7.879 ( -0.947 4.302 2.144) 4.899 8.435 ( 0.916 1.141 -2.352) 2.770 8.784 ( -0.585 -0.771 3.017) 3.168 9.049 ( 1.359 0.991 -4.498) 4.803 10.029 ( -0.327 -1.039 7.462) 7.541 10.202 ( 1.996 1.231 -5.672) 6.138 ======================= Grid point 444 (85/104) ======================= q-point: (-0.50 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -0.184 -0.040 2.083) 2.091 1.123 ( -3.478 -0.568 -0.421) 3.550 1.188 ( -0.618 0.212 1.258) 1.417 1.276 ( -0.863 1.530 -0.574) 1.848 1.324 ( 0.861 1.578 -4.394) 4.747 1.499 ( -4.566 0.295 -0.229) 4.582 1.583 ( 0.051 3.956 0.413) 3.978 2.281 ( -0.351 -2.133 0.697) 2.271 2.388 ( -1.370 -0.597 1.722) 2.280 4.284 ( -2.147 -0.158 3.242) 3.892 4.511 ( -3.248 2.842 -1.237) 4.489 5.050 ( -0.440 -0.950 -4.191) 4.320 7.887 ( -2.528 3.263 1.572) 4.417 8.431 ( -1.809 -0.350 -2.124) 2.812 8.763 ( -1.044 -0.742 4.421) 4.603 9.062 ( -0.269 -0.134 -5.218) 5.227 9.997 ( -1.751 -1.374 8.018) 8.321 10.233 ( 0.712 -0.006 -6.170) 6.211 ======================= Grid point 445 (86/104) ======================= q-point: (-0.43 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -3.588 -0.777 1.008) 3.806 1.044 ( -4.442 -0.303 -0.231) 4.458 1.158 ( -2.509 -0.650 1.430) 2.961 1.243 ( -3.021 -1.724 -0.713) 3.550 1.358 ( 0.579 1.733 -4.812) 5.147 1.415 ( -4.759 2.168 0.882) 5.303 1.679 ( 4.854 4.253 3.405) 7.296 2.227 ( -2.705 -3.153 1.950) 4.589 2.353 ( -1.819 -0.305 0.237) 1.859 4.213 ( -4.577 -2.346 3.959) 6.491 4.439 ( -7.597 1.833 -2.264) 8.136 4.993 ( -3.682 -3.349 -4.956) 7.024 7.857 ( -4.120 2.190 0.588) 4.702 8.362 ( -4.661 -2.490 -1.827) 5.591 8.736 ( -1.331 -0.225 6.982) 7.112 9.044 ( -1.044 -0.651 -7.461) 7.562 9.947 ( -2.313 -1.236 7.559) 8.001 10.224 ( -1.114 -1.050 -5.587) 5.792 ======================= Grid point 446 (87/104) ======================= q-point: (-0.36 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -6.413 -0.410 1.469) 6.592 0.964 ( -5.332 0.230 1.150) 5.460 1.088 ( -4.204 -1.888 -0.450) 4.631 1.153 ( -4.239 -2.171 -1.635) 5.035 1.360 ( -1.916 0.802 -1.974) 2.866 1.385 ( -1.663 2.017 2.268) 3.461 1.810 ( 5.081 2.577 2.065) 6.060 2.132 ( -4.385 -2.899 1.190) 5.390 2.333 ( -0.198 0.972 -0.278) 1.030 4.075 ( -6.726 -6.192 1.863) 9.330 4.298 ( -11.146 3.816 0.811) 11.809 4.855 ( -6.782 -5.768 -5.693) 10.568 7.788 ( -5.720 1.077 -0.126) 5.822 8.215 ( -8.053 -4.646 -2.166) 9.546 8.714 ( -1.681 0.636 10.192) 10.349 9.030 ( 0.588 -0.387 -10.503) 10.526 9.900 ( -1.885 -0.523 6.677) 6.958 10.176 ( -2.703 -1.714 -4.387) 5.430 ======================= Grid point 447 (88/104) ======================= q-point: (-0.29 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -7.429 0.694 3.522) 8.251 0.867 ( -6.105 0.762 3.711) 7.185 0.982 ( -5.138 -2.332 -3.361) 6.567 1.066 ( -3.505 -1.903 -3.535) 5.330 1.324 ( -2.698 0.203 0.035) 2.706 1.375 ( -1.446 1.193 3.007) 3.543 1.854 ( -1.707 -1.582 3.830) 4.481 2.033 ( -3.928 -1.471 -4.561) 6.197 2.390 ( 4.573 3.331 1.003) 5.746 3.841 ( -11.488 -9.118 -3.714) 15.130 4.155 ( -10.574 5.989 8.941) 15.087 4.654 ( -8.430 -6.875 -7.670) 13.310 7.681 ( -7.060 -0.020 0.446) 7.074 8.001 ( -10.446 -4.998 -3.568) 12.117 8.681 ( -2.996 0.734 10.964) 11.390 9.068 ( 3.850 0.183 -11.465) 12.096 9.876 ( -0.718 0.538 6.045) 6.111 10.104 ( -3.233 -1.823 -3.029) 4.790 ======================= Grid point 448 (89/104) ======================= q-point: (-0.21 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -7.898 0.947 4.983) 9.386 0.780 ( -5.422 2.408 6.860) 9.069 0.876 ( -4.569 -1.339 -5.146) 7.010 0.996 ( -2.051 -2.002 -5.648) 6.334 1.274 ( -3.106 -0.036 1.163) 3.316 1.358 ( -1.710 0.863 2.315) 3.005 1.742 ( -6.993 -2.507 8.953) 11.633 1.963 ( -3.308 -0.791 -10.838) 11.359 2.537 ( 7.300 3.489 1.501) 8.229 3.498 ( -17.600 -8.216 -6.693) 20.544 4.052 ( -7.621 4.793 15.355) 17.800 4.450 ( -7.423 -5.146 -11.012) 14.242 7.546 ( -7.765 -0.969 2.685) 8.272 7.773 ( -10.638 -2.952 -6.324) 12.723 8.625 ( -4.098 0.508 9.099) 9.993 9.153 ( 5.151 -0.103 -9.906) 11.165 9.887 ( 0.705 1.464 6.307) 6.513 10.042 ( -1.641 -1.257 -2.280) 3.078 ======================= Grid point 453 (90/104) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 4.748 4.827 0.433) 6.785 0.907 ( 4.876 4.422 2.237) 6.952 0.953 ( 2.745 4.638 -1.864) 5.702 1.031 ( 0.921 4.266 -3.352) 5.503 1.325 ( 1.123 2.291 -0.348) 2.575 1.406 ( 2.581 0.933 1.307) 3.040 1.824 ( 1.148 3.740 6.377) 7.482 2.023 ( 2.400 3.132 -7.139) 8.156 2.444 ( -1.773 -5.656 -0.271) 5.933 3.714 ( 4.490 13.577 -0.375) 14.306 4.271 ( 8.499 7.752 11.449) 16.230 4.538 ( 1.527 8.114 -10.940) 13.706 7.678 ( 3.226 7.551 1.968) 8.443 7.946 ( 5.617 9.010 -4.108) 11.385 8.709 ( 3.590 2.427 9.561) 10.497 9.055 ( -3.561 -3.246 -10.889) 11.907 9.901 ( 1.830 -0.640 4.622) 5.012 10.069 ( 0.169 3.458 -1.914) 3.956 ======================= Grid point 454 (91/104) ======================= q-point: ( 0.21 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 1.844 2.824 -0.914) 3.494 1.042 ( 3.890 6.012 -0.838) 7.209 1.054 ( 3.623 3.475 -0.251) 5.027 1.111 ( 3.086 4.438 -0.803) 5.464 1.352 ( -0.578 2.078 0.250) 2.171 1.453 ( 1.365 0.922 -0.706) 1.792 1.850 ( 0.195 -0.372 1.821) 1.869 2.108 ( 3.657 2.712 -2.407) 5.150 2.376 ( -1.257 -2.048 -1.692) 2.939 3.929 ( 6.580 9.660 2.482) 11.949 4.450 ( 1.508 9.990 5.008) 11.276 4.682 ( 7.248 5.039 -5.966) 10.654 7.801 ( 1.835 7.989 1.643) 8.360 8.137 ( 7.178 6.219 -2.242) 9.758 8.783 ( 2.607 0.402 9.689) 10.042 8.985 ( -1.979 -0.035 -11.984) 12.147 9.936 ( 2.606 -0.224 3.924) 4.715 10.111 ( 0.425 3.416 -1.815) 3.891 ======================= Grid point 455 (92/104) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 1.559 2.508 0.527) 3.000 1.116 ( 1.313 2.425 -1.737) 3.259 1.168 ( 3.238 4.072 0.099) 5.204 1.213 ( 3.389 3.775 -0.326) 5.084 1.345 ( -2.729 2.424 0.990) 3.782 1.474 ( 0.194 1.381 -1.075) 1.761 1.830 ( -1.862 -0.794 -1.671) 2.625 2.189 ( 3.219 1.001 -0.211) 3.378 2.364 ( 0.800 0.040 -1.225) 1.464 4.123 ( 6.145 6.269 2.107) 9.028 4.544 ( -1.511 9.644 1.113) 9.825 4.856 ( 7.265 2.987 -2.025) 8.112 7.899 ( 0.156 7.970 1.618) 8.134 8.306 ( 6.180 3.629 -1.347) 7.292 8.798 ( 0.138 -1.257 5.742) 5.879 8.993 ( 0.988 2.330 -8.356) 8.731 9.981 ( 2.612 -0.291 5.126) 5.760 10.150 ( 0.668 2.575 -3.115) 4.096 ======================= Grid point 456 (93/104) ======================= q-point: ( 0.36 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 1.472 1.584 1.463) 2.611 1.152 ( 0.790 1.335 -0.629) 1.674 1.224 ( 0.048 0.666 0.479) 0.822 1.292 ( 1.645 2.754 -0.995) 3.358 1.325 ( -2.516 4.024 -0.513) 4.774 1.500 ( 0.517 2.748 0.721) 2.887 1.771 ( -4.964 1.196 -2.731) 5.790 2.239 ( 2.377 -0.629 0.090) 2.461 2.385 ( 1.251 -0.294 0.931) 1.587 4.256 ( 3.608 3.099 -0.045) 4.756 4.599 ( -2.455 8.220 1.189) 8.661 4.981 ( 4.462 1.408 -1.844) 5.029 7.964 ( -1.642 7.408 1.642) 7.764 8.415 ( 3.186 1.716 -1.380) 3.873 8.784 ( -0.301 -0.881 3.738) 3.853 9.037 ( 1.332 1.566 -5.626) 5.990 10.011 ( 1.204 -0.761 7.534) 7.668 10.186 ( 1.200 1.441 -5.470) 5.783 ======================= Grid point 457 (94/104) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 0.735 0.241 0.936) 1.215 1.167 ( -0.979 0.564 1.588) 1.949 1.205 ( -1.103 0.377 -0.225) 1.187 1.313 ( -1.474 1.549 -0.546) 2.207 1.346 ( -0.298 3.749 -3.030) 4.830 1.538 ( 0.232 2.275 1.904) 2.976 1.695 ( -6.076 4.156 -0.774) 7.402 2.257 ( 0.930 -1.777 0.193) 2.015 2.390 ( 0.067 -1.169 2.525) 2.783 4.307 ( -0.007 0.690 -1.484) 1.637 4.620 ( -3.769 6.429 1.507) 7.603 5.036 ( 1.230 -0.437 -2.947) 3.223 7.989 ( -3.404 6.431 1.436) 7.416 8.450 ( -0.231 0.082 -1.469) 1.489 8.770 ( -0.512 -0.601 4.306) 4.378 9.062 ( 0.344 0.356 -5.379) 5.402 10.006 ( -0.640 -1.136 8.747) 8.843 10.217 ( 1.127 0.242 -6.614) 6.714 ======================= Grid point 459 (95/104) ======================= q-point: (-0.50 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -0.880 -0.844 -0.594) 1.356 1.125 ( -3.516 0.655 1.691) 3.956 1.198 ( -1.649 0.763 1.676) 2.471 1.284 ( -2.732 -0.150 -0.606) 2.802 1.377 ( -0.128 3.157 -4.228) 5.278 1.518 ( -3.958 0.679 -0.350) 4.031 1.687 ( -0.646 6.130 4.031) 7.365 2.232 ( -1.220 -2.480 1.451) 3.121 2.370 ( -0.802 -1.050 1.412) 1.934 4.271 ( -3.746 -1.165 -0.982) 4.044 4.593 ( -6.016 5.206 1.044) 8.024 5.012 ( -2.160 -2.842 -3.998) 5.359 7.974 ( -4.996 5.107 0.823) 7.192 8.410 ( -3.278 -1.891 -1.057) 3.929 8.754 ( -0.810 -0.024 5.458) 5.518 9.056 ( -0.916 -0.450 -6.453) 6.533 9.972 ( -1.795 -0.992 8.356) 8.604 10.225 ( -0.042 -0.765 -6.174) 6.221 ======================= Grid point 460 (96/104) ======================= q-point: (-0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -3.417 -1.268 -1.423) 3.912 1.072 ( -4.400 2.098 2.344) 5.409 1.151 ( -4.143 -0.063 1.079) 4.282 1.211 ( -4.529 -1.223 -0.493) 4.717 1.396 ( -0.987 1.794 -3.384) 3.955 1.456 ( -3.588 1.280 0.607) 3.858 1.764 ( 3.000 3.965 3.436) 6.044 2.172 ( -2.959 -1.974 1.943) 4.053 2.348 ( -0.741 -0.071 -0.391) 0.841 4.155 ( -7.210 -3.007 -0.161) 7.814 4.518 ( -8.600 5.473 1.847) 10.360 4.904 ( -5.459 -5.382 -4.946) 9.123 7.918 ( -6.439 3.333 0.173) 7.252 8.299 ( -6.304 -3.443 -0.930) 7.243 8.746 ( -0.794 1.124 7.598) 7.721 9.029 ( -1.133 -0.900 -8.809) 8.927 9.931 ( -2.034 -0.227 7.116) 7.405 10.198 ( -1.674 -1.420 -4.888) 5.359 ======================= Grid point 461 (97/104) ======================= q-point: (-0.36 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -4.753 -0.146 -0.679) 4.804 1.002 ( -6.624 2.780 2.524) 7.614 1.056 ( -5.626 -1.116 -0.537) 5.761 1.120 ( -4.468 -1.118 -1.593) 4.874 1.371 ( -2.450 -0.088 -1.469) 2.858 1.425 ( -2.223 1.851 1.650) 3.330 1.841 ( 2.047 0.738 2.205) 3.098 2.095 ( -4.212 -0.640 -0.752) 4.326 2.360 ( 1.818 1.426 -0.452) 2.355 3.964 ( -10.500 -4.129 -0.214) 11.284 4.410 ( -10.521 6.059 5.737) 13.428 4.726 ( -7.702 -6.370 -7.131) 12.278 7.817 ( -7.617 1.031 0.448) 7.699 8.132 ( -9.013 -2.720 -1.978) 9.620 8.741 ( -1.892 1.915 10.173) 10.523 9.015 ( 1.255 -1.176 -11.506) 11.634 9.903 ( -1.441 0.893 5.639) 5.889 10.141 ( -2.975 -1.678 -3.262) 4.723 ======================= Grid point 469 (98/104) ======================= q-point: ( 0.21 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 1.006 3.015 -0.848) 3.290 1.107 ( 2.433 1.938 0.552) 3.159 1.155 ( 3.125 4.578 0.508) 5.566 1.200 ( 2.711 4.415 0.001) 5.181 1.404 ( -0.292 2.769 -0.913) 2.931 1.471 ( 1.302 0.977 0.048) 1.629 1.825 ( 1.092 -1.608 1.269) 2.321 2.157 ( 1.839 2.050 1.040) 2.944 2.352 ( 0.291 -0.366 -0.882) 0.998 4.110 ( 3.555 8.163 -0.480) 8.916 4.613 ( 5.377 5.896 4.129) 8.984 4.807 ( 1.571 7.195 -5.267) 9.054 7.955 ( 3.297 6.939 0.604) 7.706 8.257 ( 3.622 5.711 -0.676) 6.797 8.774 ( 1.271 -0.799 7.286) 7.439 9.008 ( -0.081 1.925 -9.406) 9.602 9.942 ( 1.973 0.742 6.166) 6.516 10.171 ( -0.053 2.456 -3.915) 4.622 ======================= Grid point 470 (99/104) ======================= q-point: ( 0.29 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 0.803 1.880 -0.088) 2.046 1.149 ( 1.015 1.206 0.215) 1.591 1.223 ( 0.996 1.172 0.675) 1.680 1.288 ( 2.444 3.684 -0.050) 4.421 1.411 ( -2.317 3.505 -0.906) 4.299 1.506 ( 1.478 1.703 0.550) 2.321 1.839 ( -0.318 1.979 0.587) 2.089 2.194 ( 1.613 -0.492 1.267) 2.109 2.362 ( 0.940 -0.229 0.815) 1.265 4.235 ( 3.061 4.691 -2.646) 6.195 4.715 ( -0.490 7.101 2.015) 7.398 4.917 ( 4.365 3.074 -2.240) 5.790 8.062 ( 0.304 7.957 0.808) 8.003 8.366 ( 3.990 2.249 -0.298) 4.589 8.777 ( 0.177 -0.746 5.048) 5.106 9.036 ( 0.724 1.796 -6.999) 7.262 9.980 ( 1.710 0.168 7.854) 8.040 10.190 ( 0.118 1.351 -5.502) 5.667 ======================= Grid point 471 (100/104) ======================= q-point: ( 0.36 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 0.542 0.642 -0.059) 0.842 1.174 ( 0.613 0.945 1.223) 1.663 1.223 ( -0.773 -0.370 -0.138) 0.868 1.348 ( 0.273 2.605 0.559) 2.678 1.405 ( -2.021 3.503 -2.182) 4.595 1.548 ( 1.001 1.534 1.293) 2.242 1.837 ( -4.141 5.346 1.410) 6.907 2.210 ( 1.974 -2.411 0.606) 3.174 2.371 ( 0.590 -0.923 3.371) 3.545 4.305 ( 1.237 1.680 -4.999) 5.417 4.753 ( -3.119 6.875 2.212) 7.867 4.999 ( 2.779 0.224 -1.898) 3.373 8.121 ( -2.793 7.939 0.967) 8.471 8.431 ( 2.200 -0.402 -0.669) 2.334 8.771 ( -0.187 -0.385 5.223) 5.240 9.060 ( 0.451 0.738 -6.324) 6.382 9.998 ( 0.451 -0.474 9.631) 9.653 10.204 ( 0.567 0.390 -7.155) 7.188 ======================= Grid point 472 (101/104) ======================= q-point: (-0.57 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -0.104 -0.221 -0.634) 0.679 1.171 ( -1.618 -0.005 1.649) 2.310 1.218 ( 0.156 0.650 0.147) 0.684 1.339 ( -2.905 1.134 0.746) 3.206 1.420 ( -0.684 3.312 -2.922) 4.469 1.556 ( -0.996 -0.422 0.581) 1.228 1.812 ( -5.119 6.574 3.511) 9.042 2.211 ( 1.019 -2.712 0.804) 3.006 2.364 ( -0.033 -0.999 3.543) 3.681 4.310 ( -1.545 -0.217 -5.334) 5.557 4.746 ( -4.920 5.802 2.516) 8.012 5.011 ( -0.450 -2.069 -2.687) 3.421 8.124 ( -5.181 6.406 0.742) 8.272 8.429 ( -0.931 -2.140 -0.523) 2.392 8.764 ( -0.335 0.041 5.605) 5.615 9.065 ( -0.369 -0.060 -6.523) 6.534 9.988 ( -0.896 -0.524 9.716) 9.772 10.214 ( 0.425 -0.402 -7.200) 7.223 ======================= Grid point 473 (102/104) ======================= q-point: (-0.50 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -1.692 -0.817 -1.050) 2.152 1.140 ( -2.134 0.663 1.194) 2.534 1.214 ( -1.929 0.644 1.341) 2.436 1.283 ( -4.211 0.157 0.104) 4.215 1.434 ( -1.058 1.922 -2.705) 3.483 1.510 ( -2.672 -1.211 0.259) 2.945 1.803 ( -2.259 4.582 3.541) 6.216 2.191 ( -0.876 -1.319 1.924) 2.492 2.354 ( -0.299 -0.293 0.978) 1.063 4.245 ( -5.183 -1.146 -3.319) 6.260 4.700 ( -6.353 4.601 2.580) 8.258 4.941 ( -4.109 -3.743 -3.603) 6.624 8.068 ( -6.774 3.233 0.312) 7.512 8.362 ( -4.033 -2.088 -0.021) 4.541 8.763 ( -0.156 0.755 5.747) 5.799 9.046 ( -1.448 -0.560 -7.315) 7.478 9.963 ( -1.597 0.200 8.287) 8.442 10.206 ( -0.655 -0.971 -5.864) 5.980 ======================= Grid point 484 (103/104) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 0.130 0.691 -0.820) 1.080 1.172 ( 0.754 1.098 1.263) 1.835 1.226 ( -0.114 -0.466 0.154) 0.504 1.355 ( 1.948 2.752 0.969) 3.508 1.457 ( -0.206 0.768 -2.233) 2.371 1.542 ( 0.780 1.671 0.789) 2.006 1.904 ( 3.370 3.971 3.504) 6.277 2.170 ( -1.263 -1.780 0.980) 2.392 2.357 ( 0.242 -0.105 3.884) 3.893 4.304 ( 1.017 2.175 -6.580) 7.004 4.824 ( 2.758 3.714 2.981) 5.504 4.971 ( 0.311 1.950 -2.476) 3.167 8.203 ( 3.124 5.696 0.444) 6.512 8.393 ( 0.411 0.483 -0.057) 0.637 8.768 ( 0.167 -0.185 5.982) 5.987 9.062 ( 0.251 0.759 -6.981) 7.027 9.987 ( 0.659 0.415 10.040) 10.070 10.205 ( -0.231 0.295 -7.378) 7.387 ======================= Grid point 485 (104/104) ======================= q-point: ( 0.36 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.020 0.089 -0.939) 0.943 1.186 ( -0.147 0.231 1.834) 1.854 1.218 ( -0.021 -0.043 -0.491) 0.494 1.388 ( -0.872 1.211 1.977) 2.477 1.456 ( -0.559 1.375 -3.082) 3.420 1.560 ( 0.081 -0.039 0.873) 0.878 1.960 ( -3.644 5.657 4.628) 8.167 2.141 ( 2.413 -3.885 -0.234) 4.580 2.358 ( 0.050 -0.262 5.602) 5.608 4.325 ( -0.156 0.384 -8.112) 8.123 4.864 ( -2.359 3.731 3.493) 5.630 4.988 ( 0.911 -1.130 -2.512) 2.901 8.267 ( -3.409 6.005 0.718) 6.942 8.394 ( 1.721 -3.073 -0.552) 3.565 8.767 ( -0.062 -0.012 6.662) 6.662 9.069 ( -0.037 0.149 -7.131) 7.133 9.993 ( -0.080 -0.062 10.976) 10.977 10.206 ( 0.158 -0.081 -8.197) 8.198 =================== 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 3/17640 10.0 54.266 54.266 63.040 -0.000 -0.000 -0.000 3/17640 20.0 16.414 16.414 17.447 -0.000 0.000 -0.000 3/17640 30.0 9.273 9.273 10.400 -0.000 0.000 -0.000 3/17640 40.0 6.448 6.448 7.504 -0.000 0.000 -0.000 3/17640 50.0 4.940 4.940 5.874 -0.000 0.000 -0.000 3/17640 60.0 4.009 4.009 4.830 -0.000 0.000 -0.000 3/17640 70.0 3.378 3.378 4.107 -0.000 0.000 -0.000 3/17640 80.0 2.924 2.924 3.578 -0.000 0.000 -0.000 3/17640 90.0 2.580 2.580 3.176 -0.000 0.000 -0.000 3/17640 100.0 2.310 2.310 2.859 -0.000 0.000 -0.000 3/17640 110.0 2.093 2.093 2.603 -0.000 0.000 -0.000 3/17640 120.0 1.914 1.914 2.391 -0.000 0.000 -0.000 3/17640 130.0 1.764 1.764 2.213 -0.000 0.000 -0.000 3/17640 140.0 1.637 1.637 2.061 -0.000 0.000 -0.000 3/17640 150.0 1.526 1.526 1.929 -0.000 0.000 -0.000 3/17640 160.0 1.430 1.430 1.813 -0.000 0.000 -0.000 3/17640 170.0 1.346 1.346 1.711 -0.000 0.000 -0.000 3/17640 180.0 1.271 1.271 1.620 -0.000 0.000 -0.000 3/17640 190.0 1.204 1.204 1.538 -0.000 0.000 -0.000 3/17640 200.0 1.144 1.144 1.464 -0.000 0.000 -0.000 3/17640 210.0 1.090 1.090 1.398 -0.000 0.000 -0.000 3/17640 220.0 1.040 1.040 1.337 -0.000 0.000 -0.000 3/17640 230.0 0.995 0.995 1.281 -0.000 0.000 -0.000 3/17640 240.0 0.954 0.954 1.229 -0.000 0.000 -0.000 3/17640 250.0 0.916 0.916 1.182 -0.000 0.000 -0.000 3/17640 260.0 0.881 0.881 1.138 -0.000 0.000 -0.000 3/17640 270.0 0.848 0.848 1.097 -0.000 0.000 -0.000 3/17640 280.0 0.818 0.818 1.060 -0.000 0.000 -0.000 3/17640 290.0 0.790 0.790 1.024 -0.000 0.000 -0.000 3/17640 300.0 0.764 0.764 0.991 -0.000 0.000 -0.000 3/17640 310.0 0.739 0.739 0.960 -0.000 0.000 -0.000 3/17640 320.0 0.716 0.716 0.931 -0.000 0.000 -0.000 3/17640 330.0 0.695 0.695 0.903 -0.000 0.000 -0.000 3/17640 340.0 0.674 0.674 0.878 -0.000 0.000 -0.000 3/17640 350.0 0.655 0.655 0.853 -0.000 0.000 -0.000 3/17640 360.0 0.637 0.637 0.830 -0.000 0.000 -0.000 3/17640 370.0 0.620 0.620 0.808 -0.000 0.000 -0.000 3/17640 380.0 0.604 0.604 0.787 -0.000 0.000 -0.000 3/17640 390.0 0.588 0.588 0.768 -0.000 0.000 -0.000 3/17640 400.0 0.574 0.574 0.749 -0.000 0.000 -0.000 3/17640 410.0 0.560 0.560 0.731 -0.000 0.000 -0.000 3/17640 420.0 0.546 0.546 0.714 -0.000 0.000 -0.000 3/17640 430.0 0.534 0.534 0.698 -0.000 0.000 -0.000 3/17640 440.0 0.522 0.522 0.682 -0.000 0.000 -0.000 3/17640 450.0 0.510 0.510 0.667 -0.000 0.000 -0.000 3/17640 460.0 0.499 0.499 0.653 -0.000 0.000 -0.000 3/17640 470.0 0.489 0.489 0.639 -0.000 0.000 -0.000 3/17640 480.0 0.478 0.478 0.626 -0.000 0.000 -0.000 3/17640 490.0 0.469 0.469 0.614 -0.000 0.000 -0.000 3/17640 500.0 0.459 0.459 0.602 -0.000 0.000 -0.000 3/17640 510.0 0.450 0.450 0.590 -0.000 0.000 -0.000 3/17640 520.0 0.442 0.442 0.579 -0.000 0.000 -0.000 3/17640 530.0 0.433 0.433 0.568 -0.000 0.000 -0.000 3/17640 540.0 0.425 0.425 0.558 -0.000 0.000 -0.000 3/17640 550.0 0.418 0.418 0.548 -0.000 0.000 -0.000 3/17640 560.0 0.410 0.410 0.538 -0.000 0.000 -0.000 3/17640 570.0 0.403 0.403 0.529 -0.000 0.000 -0.000 3/17640 580.0 0.396 0.396 0.520 -0.000 0.000 -0.000 3/17640 590.0 0.390 0.390 0.511 -0.000 0.000 -0.000 3/17640 600.0 0.383 0.383 0.503 -0.000 0.000 -0.000 3/17640 610.0 0.377 0.377 0.495 -0.000 0.000 -0.000 3/17640 620.0 0.371 0.371 0.487 -0.000 0.000 -0.000 3/17640 630.0 0.365 0.365 0.479 -0.000 0.000 -0.000 3/17640 640.0 0.359 0.359 0.472 -0.000 0.000 -0.000 3/17640 650.0 0.354 0.354 0.464 -0.000 0.000 -0.000 3/17640 660.0 0.348 0.348 0.458 -0.000 0.000 -0.000 3/17640 670.0 0.343 0.343 0.451 -0.000 0.000 -0.000 3/17640 680.0 0.338 0.338 0.444 -0.000 0.000 -0.000 3/17640 690.0 0.333 0.333 0.438 -0.000 0.000 -0.000 3/17640 700.0 0.329 0.329 0.432 -0.000 0.000 -0.000 3/17640 710.0 0.324 0.324 0.426 -0.000 0.000 -0.000 3/17640 720.0 0.319 0.319 0.420 -0.000 0.000 -0.000 3/17640 730.0 0.315 0.315 0.414 -0.000 0.000 -0.000 3/17640 740.0 0.311 0.311 0.409 -0.000 0.000 -0.000 3/17640 750.0 0.307 0.307 0.403 -0.000 0.000 -0.000 3/17640 760.0 0.303 0.303 0.398 -0.000 0.000 -0.000 3/17640 770.0 0.299 0.299 0.393 -0.000 0.000 -0.000 3/17640 780.0 0.295 0.295 0.388 -0.000 0.000 -0.000 3/17640 790.0 0.291 0.291 0.383 -0.000 0.000 -0.000 3/17640 800.0 0.288 0.288 0.378 -0.000 0.000 -0.000 3/17640 810.0 0.284 0.284 0.374 -0.000 0.000 -0.000 3/17640 820.0 0.281 0.281 0.369 -0.000 0.000 -0.000 3/17640 830.0 0.277 0.277 0.365 -0.000 0.000 -0.000 3/17640 840.0 0.274 0.274 0.360 -0.000 0.000 -0.000 3/17640 850.0 0.271 0.271 0.356 -0.000 0.000 -0.000 3/17640 860.0 0.268 0.268 0.352 -0.000 0.000 -0.000 3/17640 870.0 0.264 0.264 0.348 -0.000 0.000 -0.000 3/17640 880.0 0.261 0.261 0.344 -0.000 0.000 -0.000 3/17640 890.0 0.259 0.259 0.340 -0.000 0.000 -0.000 3/17640 900.0 0.256 0.256 0.336 -0.000 0.000 -0.000 3/17640 910.0 0.253 0.253 0.333 -0.000 0.000 -0.000 3/17640 920.0 0.250 0.250 0.329 -0.000 0.000 -0.000 3/17640 930.0 0.247 0.247 0.326 -0.000 0.000 -0.000 3/17640 940.0 0.245 0.245 0.322 -0.000 0.000 -0.000 3/17640 950.0 0.242 0.242 0.319 -0.000 0.000 -0.000 3/17640 960.0 0.240 0.240 0.316 -0.000 0.000 -0.000 3/17640 970.0 0.237 0.237 0.312 -0.000 0.000 -0.000 3/17640 980.0 0.235 0.235 0.309 -0.000 0.000 -0.000 3/17640 990.0 0.233 0.233 0.306 -0.000 0.000 -0.000 3/17640 1000.0 0.230 0.230 0.303 -0.000 0.000 -0.000 3/17640 Thermal conductivity related properties were written into "kappa-m14145.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:16:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|