----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 03:00:04]------------------------- 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: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.342796019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.342796019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.371001789999999 Atomic positions (fractional): *1 K 0.50000000000000 0.00000000000000 0.86408630417570 39.098 2 K 0.00000000000000 0.50000000000000 0.13591369582430 39.098 *3 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 4 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 *5 Bi 0.50000000000000 0.00000000000000 0.29092010530028 208.980 6 Bi 0.00000000000000 0.50000000000000 0.70907989469972 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.342796019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.342796019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.371001789999999 Atomic positions (fractional): *1 K 0.50000000000000 0.00000000000000 0.86408630417570 39.098 > 1 2 K 0.00000000000000 0.50000000000000 0.13591369582430 39.098 > 2 *3 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 3 4 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 4 *5 Bi 0.50000000000000 0.00000000000000 0.29092010530028 208.980 > 5 6 Bi 0.00000000000000 0.50000000000000 0.70907989469972 208.980 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.028388059999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.028388059999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.742003579999999 Atomic positions (fractional): *1 K 0.16666666666667 0.00000000000000 0.43204315208785 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.43204315208785 39.098 > 1 3 K 0.83333333333333 0.00000000000000 0.43204315208785 39.098 > 1 4 K 0.16666666666667 0.33333333333333 0.43204315208785 39.098 > 1 5 K 0.50000000000000 0.33333333333333 0.43204315208785 39.098 > 1 6 K 0.83333333333333 0.33333333333333 0.43204315208785 39.098 > 1 7 K 0.16666666666667 0.66666666666667 0.43204315208785 39.098 > 1 8 K 0.50000000000000 0.66666666666667 0.43204315208785 39.098 > 1 9 K 0.83333333333333 0.66666666666667 0.43204315208785 39.098 > 1 10 K 0.16666666666667 0.00000000000000 0.93204315208785 39.098 > 1 11 K 0.50000000000000 0.00000000000000 0.93204315208785 39.098 > 1 12 K 0.83333333333333 0.00000000000000 0.93204315208785 39.098 > 1 13 K 0.16666666666667 0.33333333333333 0.93204315208785 39.098 > 1 14 K 0.50000000000000 0.33333333333333 0.93204315208785 39.098 > 1 15 K 0.83333333333333 0.33333333333333 0.93204315208785 39.098 > 1 16 K 0.16666666666667 0.66666666666667 0.93204315208785 39.098 > 1 17 K 0.50000000000000 0.66666666666667 0.93204315208785 39.098 > 1 18 K 0.83333333333333 0.66666666666667 0.93204315208785 39.098 > 1 19 K 0.00000000000000 0.16666666666667 0.06795684791215 39.098 > 2 20 K 0.33333333333333 0.16666666666667 0.06795684791215 39.098 > 2 21 K 0.66666666666667 0.16666666666667 0.06795684791215 39.098 > 2 22 K 0.00000000000000 0.50000000000000 0.06795684791215 39.098 > 2 23 K 0.33333333333333 0.50000000000000 0.06795684791215 39.098 > 2 24 K 0.66666666666667 0.50000000000000 0.06795684791215 39.098 > 2 25 K 0.00000000000000 0.83333333333333 0.06795684791215 39.098 > 2 26 K 0.33333333333333 0.83333333333333 0.06795684791215 39.098 > 2 27 K 0.66666666666667 0.83333333333333 0.06795684791215 39.098 > 2 28 K 0.00000000000000 0.16666666666667 0.56795684791215 39.098 > 2 29 K 0.33333333333333 0.16666666666667 0.56795684791215 39.098 > 2 30 K 0.66666666666667 0.16666666666667 0.56795684791215 39.098 > 2 31 K 0.00000000000000 0.50000000000000 0.56795684791215 39.098 > 2 32 K 0.33333333333333 0.50000000000000 0.56795684791215 39.098 > 2 33 K 0.66666666666667 0.50000000000000 0.56795684791215 39.098 > 2 34 K 0.00000000000000 0.83333333333333 0.56795684791215 39.098 > 2 35 K 0.33333333333333 0.83333333333333 0.56795684791215 39.098 > 2 36 K 0.66666666666667 0.83333333333333 0.56795684791215 39.098 > 2 *37 Ca 0.16666666666667 0.16666666666667 0.25000000000000 40.078 > 3 38 Ca 0.50000000000000 0.16666666666667 0.25000000000000 40.078 > 3 39 Ca 0.83333333333333 0.16666666666667 0.25000000000000 40.078 > 3 40 Ca 0.16666666666667 0.50000000000000 0.25000000000000 40.078 > 3 41 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 3 42 Ca 0.83333333333333 0.50000000000000 0.25000000000000 40.078 > 3 43 Ca 0.16666666666667 0.83333333333333 0.25000000000000 40.078 > 3 44 Ca 0.50000000000000 0.83333333333333 0.25000000000000 40.078 > 3 45 Ca 0.83333333333333 0.83333333333333 0.25000000000000 40.078 > 3 46 Ca 0.16666666666667 0.16666666666667 0.75000000000000 40.078 > 3 47 Ca 0.50000000000000 0.16666666666667 0.75000000000000 40.078 > 3 48 Ca 0.83333333333333 0.16666666666667 0.75000000000000 40.078 > 3 49 Ca 0.16666666666667 0.50000000000000 0.75000000000000 40.078 > 3 50 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 3 51 Ca 0.83333333333333 0.50000000000000 0.75000000000000 40.078 > 3 52 Ca 0.16666666666667 0.83333333333333 0.75000000000000 40.078 > 3 53 Ca 0.50000000000000 0.83333333333333 0.75000000000000 40.078 > 3 54 Ca 0.83333333333333 0.83333333333333 0.75000000000000 40.078 > 3 55 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 4 56 Ca 0.33333333333333 0.00000000000000 0.25000000000000 40.078 > 4 57 Ca 0.66666666666667 0.00000000000000 0.25000000000000 40.078 > 4 58 Ca 0.00000000000000 0.33333333333333 0.25000000000000 40.078 > 4 59 Ca 0.33333333333333 0.33333333333333 0.25000000000000 40.078 > 4 60 Ca 0.66666666666667 0.33333333333333 0.25000000000000 40.078 > 4 61 Ca 0.00000000000000 0.66666666666667 0.25000000000000 40.078 > 4 62 Ca 0.33333333333333 0.66666666666667 0.25000000000000 40.078 > 4 63 Ca 0.66666666666667 0.66666666666667 0.25000000000000 40.078 > 4 64 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 4 65 Ca 0.33333333333333 0.00000000000000 0.75000000000000 40.078 > 4 66 Ca 0.66666666666667 0.00000000000000 0.75000000000000 40.078 > 4 67 Ca 0.00000000000000 0.33333333333333 0.75000000000000 40.078 > 4 68 Ca 0.33333333333333 0.33333333333333 0.75000000000000 40.078 > 4 69 Ca 0.66666666666667 0.33333333333333 0.75000000000000 40.078 > 4 70 Ca 0.00000000000000 0.66666666666667 0.75000000000000 40.078 > 4 71 Ca 0.33333333333333 0.66666666666667 0.75000000000000 40.078 > 4 72 Ca 0.66666666666667 0.66666666666667 0.75000000000000 40.078 > 4 *73 Bi 0.16666666666667 0.00000000000000 0.14546005265014 208.980 > 5 74 Bi 0.50000000000000 0.00000000000000 0.14546005265014 208.980 > 5 75 Bi 0.83333333333333 0.00000000000000 0.14546005265014 208.980 > 5 76 Bi 0.16666666666667 0.33333333333333 0.14546005265014 208.980 > 5 77 Bi 0.50000000000000 0.33333333333333 0.14546005265014 208.980 > 5 78 Bi 0.83333333333333 0.33333333333333 0.14546005265014 208.980 > 5 79 Bi 0.16666666666667 0.66666666666667 0.14546005265014 208.980 > 5 80 Bi 0.50000000000000 0.66666666666667 0.14546005265014 208.980 > 5 81 Bi 0.83333333333333 0.66666666666667 0.14546005265014 208.980 > 5 82 Bi 0.16666666666667 0.00000000000000 0.64546005265014 208.980 > 5 83 Bi 0.50000000000000 0.00000000000000 0.64546005265014 208.980 > 5 84 Bi 0.83333333333333 0.00000000000000 0.64546005265014 208.980 > 5 85 Bi 0.16666666666667 0.33333333333333 0.64546005265014 208.980 > 5 86 Bi 0.50000000000000 0.33333333333333 0.64546005265014 208.980 > 5 87 Bi 0.83333333333333 0.33333333333333 0.64546005265014 208.980 > 5 88 Bi 0.16666666666667 0.66666666666667 0.64546005265014 208.980 > 5 89 Bi 0.50000000000000 0.66666666666667 0.64546005265014 208.980 > 5 90 Bi 0.83333333333333 0.66666666666667 0.64546005265014 208.980 > 5 91 Bi 0.00000000000000 0.16666666666667 0.35453994734986 208.980 > 6 92 Bi 0.33333333333333 0.16666666666667 0.35453994734986 208.980 > 6 93 Bi 0.66666666666667 0.16666666666667 0.35453994734986 208.980 > 6 94 Bi 0.00000000000000 0.50000000000000 0.35453994734986 208.980 > 6 95 Bi 0.33333333333333 0.50000000000000 0.35453994734986 208.980 > 6 96 Bi 0.66666666666667 0.50000000000000 0.35453994734986 208.980 > 6 97 Bi 0.00000000000000 0.83333333333333 0.35453994734986 208.980 > 6 98 Bi 0.33333333333333 0.83333333333333 0.35453994734986 208.980 > 6 99 Bi 0.66666666666667 0.83333333333333 0.35453994734986 208.980 > 6 100 Bi 0.00000000000000 0.16666666666667 0.85453994734986 208.980 > 6 101 Bi 0.33333333333333 0.16666666666667 0.85453994734986 208.980 > 6 102 Bi 0.66666666666667 0.16666666666667 0.85453994734986 208.980 > 6 103 Bi 0.00000000000000 0.50000000000000 0.85453994734986 208.980 > 6 104 Bi 0.33333333333333 0.50000000000000 0.85453994734986 208.980 > 6 105 Bi 0.66666666666667 0.50000000000000 0.85453994734986 208.980 > 6 106 Bi 0.00000000000000 0.83333333333333 0.85453994734986 208.980 > 6 107 Bi 0.33333333333333 0.83333333333333 0.85453994734986 208.980 > 6 108 Bi 0.66666666666667 0.83333333333333 0.85453994734986 208.980 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2010900 0.0000000 0.0000000 0.0000000 9.2010900 0.0000000 0.0000000 0.0000000 6.7111221 -------------------------- Born effective charges -------------------------- 1 K 1.1985068 0.0000000 0.0000000 0.0000000 1.1985068 0.0000000 0.0000000 0.0000000 1.5206420 2 K 1.1985068 0.0000000 0.0000000 0.0000000 1.1985068 0.0000000 0.0000000 0.0000000 1.5206420 3 Ca 1.5335864 0.0000000 0.0000000 0.0000000 1.5335864 0.0000000 0.0000000 0.0000000 0.4172492 4 Ca 1.5335864 0.0000000 0.0000000 0.0000000 1.5335864 0.0000000 0.0000000 0.0000000 0.4172492 5 Bi -2.7320932 0.0000000 0.0000000 0.0000000 -2.7320932 0.0000000 0.0000000 0.0000000 -1.9378913 6 Bi -2.7320932 0.0000000 0.0000000 0.0000000 -2.7320932 0.0000000 0.0000000 0.0000000 -1.9378913 ---------------------------------------------------------------------------- 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: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.143 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.149 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 03:00:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:00:08]------------------------- 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: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.342796019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.342796019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.371001789999999 Atomic positions (fractional): 1 K 0.50000000000000 0.00000000000000 0.86408630417570 39.098 2 K 0.00000000000000 0.50000000000000 0.13591369582430 39.098 3 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 4 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 5 Bi 0.50000000000000 0.00000000000000 0.29092010530028 208.980 6 Bi 0.00000000000000 0.50000000000000 0.70907989469972 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.028388059999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.028388059999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.742003579999999 Atomic positions (fractional): 1 K 0.16666666666667 0.00000000000000 0.43204315208785 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.43204315208785 39.098 > 1 3 K 0.83333333333333 0.00000000000000 0.43204315208785 39.098 > 1 4 K 0.16666666666667 0.33333333333333 0.43204315208785 39.098 > 1 5 K 0.50000000000000 0.33333333333333 0.43204315208785 39.098 > 1 6 K 0.83333333333333 0.33333333333333 0.43204315208785 39.098 > 1 7 K 0.16666666666667 0.66666666666667 0.43204315208785 39.098 > 1 8 K 0.50000000000000 0.66666666666667 0.43204315208785 39.098 > 1 9 K 0.83333333333333 0.66666666666667 0.43204315208785 39.098 > 1 10 K 0.16666666666667 0.00000000000000 0.93204315208785 39.098 > 1 11 K 0.50000000000000 0.00000000000000 0.93204315208785 39.098 > 1 12 K 0.83333333333333 0.00000000000000 0.93204315208785 39.098 > 1 13 K 0.16666666666667 0.33333333333333 0.93204315208785 39.098 > 1 14 K 0.50000000000000 0.33333333333333 0.93204315208785 39.098 > 1 15 K 0.83333333333333 0.33333333333333 0.93204315208785 39.098 > 1 16 K 0.16666666666667 0.66666666666667 0.93204315208785 39.098 > 1 17 K 0.50000000000000 0.66666666666667 0.93204315208785 39.098 > 1 18 K 0.83333333333333 0.66666666666667 0.93204315208785 39.098 > 1 19 K 0.00000000000000 0.16666666666667 0.06795684791215 39.098 > 19 20 K 0.33333333333333 0.16666666666667 0.06795684791215 39.098 > 19 21 K 0.66666666666667 0.16666666666667 0.06795684791215 39.098 > 19 22 K 0.00000000000000 0.50000000000000 0.06795684791215 39.098 > 19 23 K 0.33333333333333 0.50000000000000 0.06795684791215 39.098 > 19 24 K 0.66666666666667 0.50000000000000 0.06795684791215 39.098 > 19 25 K 0.00000000000000 0.83333333333333 0.06795684791215 39.098 > 19 26 K 0.33333333333333 0.83333333333333 0.06795684791215 39.098 > 19 27 K 0.66666666666667 0.83333333333333 0.06795684791215 39.098 > 19 28 K 0.00000000000000 0.16666666666667 0.56795684791215 39.098 > 19 29 K 0.33333333333333 0.16666666666667 0.56795684791215 39.098 > 19 30 K 0.66666666666667 0.16666666666667 0.56795684791215 39.098 > 19 31 K 0.00000000000000 0.50000000000000 0.56795684791215 39.098 > 19 32 K 0.33333333333333 0.50000000000000 0.56795684791215 39.098 > 19 33 K 0.66666666666667 0.50000000000000 0.56795684791215 39.098 > 19 34 K 0.00000000000000 0.83333333333333 0.56795684791215 39.098 > 19 35 K 0.33333333333333 0.83333333333333 0.56795684791215 39.098 > 19 36 K 0.66666666666667 0.83333333333333 0.56795684791215 39.098 > 19 37 Ca 0.16666666666667 0.16666666666667 0.25000000000000 40.078 > 37 38 Ca 0.50000000000000 0.16666666666667 0.25000000000000 40.078 > 37 39 Ca 0.83333333333333 0.16666666666667 0.25000000000000 40.078 > 37 40 Ca 0.16666666666667 0.50000000000000 0.25000000000000 40.078 > 37 41 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 37 42 Ca 0.83333333333333 0.50000000000000 0.25000000000000 40.078 > 37 43 Ca 0.16666666666667 0.83333333333333 0.25000000000000 40.078 > 37 44 Ca 0.50000000000000 0.83333333333333 0.25000000000000 40.078 > 37 45 Ca 0.83333333333333 0.83333333333333 0.25000000000000 40.078 > 37 46 Ca 0.16666666666667 0.16666666666667 0.75000000000000 40.078 > 37 47 Ca 0.50000000000000 0.16666666666667 0.75000000000000 40.078 > 37 48 Ca 0.83333333333333 0.16666666666667 0.75000000000000 40.078 > 37 49 Ca 0.16666666666667 0.50000000000000 0.75000000000000 40.078 > 37 50 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 37 51 Ca 0.83333333333333 0.50000000000000 0.75000000000000 40.078 > 37 52 Ca 0.16666666666667 0.83333333333333 0.75000000000000 40.078 > 37 53 Ca 0.50000000000000 0.83333333333333 0.75000000000000 40.078 > 37 54 Ca 0.83333333333333 0.83333333333333 0.75000000000000 40.078 > 37 55 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 55 56 Ca 0.33333333333333 0.00000000000000 0.25000000000000 40.078 > 55 57 Ca 0.66666666666667 0.00000000000000 0.25000000000000 40.078 > 55 58 Ca 0.00000000000000 0.33333333333333 0.25000000000000 40.078 > 55 59 Ca 0.33333333333333 0.33333333333333 0.25000000000000 40.078 > 55 60 Ca 0.66666666666667 0.33333333333333 0.25000000000000 40.078 > 55 61 Ca 0.00000000000000 0.66666666666667 0.25000000000000 40.078 > 55 62 Ca 0.33333333333333 0.66666666666667 0.25000000000000 40.078 > 55 63 Ca 0.66666666666667 0.66666666666667 0.25000000000000 40.078 > 55 64 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 55 65 Ca 0.33333333333333 0.00000000000000 0.75000000000000 40.078 > 55 66 Ca 0.66666666666667 0.00000000000000 0.75000000000000 40.078 > 55 67 Ca 0.00000000000000 0.33333333333333 0.75000000000000 40.078 > 55 68 Ca 0.33333333333333 0.33333333333333 0.75000000000000 40.078 > 55 69 Ca 0.66666666666667 0.33333333333333 0.75000000000000 40.078 > 55 70 Ca 0.00000000000000 0.66666666666667 0.75000000000000 40.078 > 55 71 Ca 0.33333333333333 0.66666666666667 0.75000000000000 40.078 > 55 72 Ca 0.66666666666667 0.66666666666667 0.75000000000000 40.078 > 55 73 Bi 0.16666666666667 0.00000000000000 0.14546005265014 208.980 > 73 74 Bi 0.50000000000000 0.00000000000000 0.14546005265014 208.980 > 73 75 Bi 0.83333333333333 0.00000000000000 0.14546005265014 208.980 > 73 76 Bi 0.16666666666667 0.33333333333333 0.14546005265014 208.980 > 73 77 Bi 0.50000000000000 0.33333333333333 0.14546005265014 208.980 > 73 78 Bi 0.83333333333333 0.33333333333333 0.14546005265014 208.980 > 73 79 Bi 0.16666666666667 0.66666666666667 0.14546005265014 208.980 > 73 80 Bi 0.50000000000000 0.66666666666667 0.14546005265014 208.980 > 73 81 Bi 0.83333333333333 0.66666666666667 0.14546005265014 208.980 > 73 82 Bi 0.16666666666667 0.00000000000000 0.64546005265014 208.980 > 73 83 Bi 0.50000000000000 0.00000000000000 0.64546005265014 208.980 > 73 84 Bi 0.83333333333333 0.00000000000000 0.64546005265014 208.980 > 73 85 Bi 0.16666666666667 0.33333333333333 0.64546005265014 208.980 > 73 86 Bi 0.50000000000000 0.33333333333333 0.64546005265014 208.980 > 73 87 Bi 0.83333333333333 0.33333333333333 0.64546005265014 208.980 > 73 88 Bi 0.16666666666667 0.66666666666667 0.64546005265014 208.980 > 73 89 Bi 0.50000000000000 0.66666666666667 0.64546005265014 208.980 > 73 90 Bi 0.83333333333333 0.66666666666667 0.64546005265014 208.980 > 73 91 Bi 0.00000000000000 0.16666666666667 0.35453994734986 208.980 > 91 92 Bi 0.33333333333333 0.16666666666667 0.35453994734986 208.980 > 91 93 Bi 0.66666666666667 0.16666666666667 0.35453994734986 208.980 > 91 94 Bi 0.00000000000000 0.50000000000000 0.35453994734986 208.980 > 91 95 Bi 0.33333333333333 0.50000000000000 0.35453994734986 208.980 > 91 96 Bi 0.66666666666667 0.50000000000000 0.35453994734986 208.980 > 91 97 Bi 0.00000000000000 0.83333333333333 0.35453994734986 208.980 > 91 98 Bi 0.33333333333333 0.83333333333333 0.35453994734986 208.980 > 91 99 Bi 0.66666666666667 0.83333333333333 0.35453994734986 208.980 > 91 100 Bi 0.00000000000000 0.16666666666667 0.85453994734986 208.980 > 91 101 Bi 0.33333333333333 0.16666666666667 0.85453994734986 208.980 > 91 102 Bi 0.66666666666667 0.16666666666667 0.85453994734986 208.980 > 91 103 Bi 0.00000000000000 0.50000000000000 0.85453994734986 208.980 > 91 104 Bi 0.33333333333333 0.50000000000000 0.85453994734986 208.980 > 91 105 Bi 0.66666666666667 0.50000000000000 0.85453994734986 208.980 > 91 106 Bi 0.00000000000000 0.83333333333333 0.85453994734986 208.980 > 91 107 Bi 0.33333333333333 0.83333333333333 0.85453994734986 208.980 > 91 108 Bi 0.66666666666667 0.83333333333333 0.85453994734986 208.980 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2010900 0.0000000 0.0000000 0.0000000 9.2010900 0.0000000 0.0000000 0.0000000 6.7111221 -------------------------- Born effective charges -------------------------- 1 K 1.1985068 0.0000000 0.0000000 0.0000000 1.1985068 0.0000000 0.0000000 0.0000000 1.5206420 2 K 1.1985068 0.0000000 0.0000000 0.0000000 1.1985068 0.0000000 0.0000000 0.0000000 1.5206420 3 Ca 1.5335864 0.0000000 0.0000000 0.0000000 1.5335864 0.0000000 0.0000000 0.0000000 0.4172492 4 Ca 1.5335864 0.0000000 0.0000000 0.0000000 1.5335864 0.0000000 0.0000000 0.0000000 0.4172492 5 Bi -2.7320932 0.0000000 0.0000000 0.0000000 -2.7320932 0.0000000 0.0000000 0.0000000 -1.9378913 6 Bi -2.7320932 0.0000000 0.0000000 0.0000000 -2.7320932 0.0000000 0.0000000 0.0000000 -1.9378913 ---------------------------------------------------------------------------- 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[ 37, 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[ 73, 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 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:00:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:00:13]------------------------- 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: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.342796019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.342796019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.371001789999999 Atomic positions (fractional): 1 K 0.50000000000000 0.00000000000000 0.86408630417570 39.098 2 K 0.00000000000000 0.50000000000000 0.13591369582430 39.098 3 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 4 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 5 Bi 0.50000000000000 0.00000000000000 0.29092010530028 208.980 6 Bi 0.00000000000000 0.50000000000000 0.70907989469972 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.028388059999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.028388059999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.742003579999999 Atomic positions (fractional): 1 K 0.16666666666667 0.00000000000000 0.43204315208785 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.43204315208785 39.098 > 1 3 K 0.83333333333333 0.00000000000000 0.43204315208785 39.098 > 1 4 K 0.16666666666667 0.33333333333333 0.43204315208785 39.098 > 1 5 K 0.50000000000000 0.33333333333333 0.43204315208785 39.098 > 1 6 K 0.83333333333333 0.33333333333333 0.43204315208785 39.098 > 1 7 K 0.16666666666667 0.66666666666667 0.43204315208785 39.098 > 1 8 K 0.50000000000000 0.66666666666667 0.43204315208785 39.098 > 1 9 K 0.83333333333333 0.66666666666667 0.43204315208785 39.098 > 1 10 K 0.16666666666667 0.00000000000000 0.93204315208785 39.098 > 1 11 K 0.50000000000000 0.00000000000000 0.93204315208785 39.098 > 1 12 K 0.83333333333333 0.00000000000000 0.93204315208785 39.098 > 1 13 K 0.16666666666667 0.33333333333333 0.93204315208785 39.098 > 1 14 K 0.50000000000000 0.33333333333333 0.93204315208785 39.098 > 1 15 K 0.83333333333333 0.33333333333333 0.93204315208785 39.098 > 1 16 K 0.16666666666667 0.66666666666667 0.93204315208785 39.098 > 1 17 K 0.50000000000000 0.66666666666667 0.93204315208785 39.098 > 1 18 K 0.83333333333333 0.66666666666667 0.93204315208785 39.098 > 1 19 K 0.00000000000000 0.16666666666667 0.06795684791215 39.098 > 19 20 K 0.33333333333333 0.16666666666667 0.06795684791215 39.098 > 19 21 K 0.66666666666667 0.16666666666667 0.06795684791215 39.098 > 19 22 K 0.00000000000000 0.50000000000000 0.06795684791215 39.098 > 19 23 K 0.33333333333333 0.50000000000000 0.06795684791215 39.098 > 19 24 K 0.66666666666667 0.50000000000000 0.06795684791215 39.098 > 19 25 K 0.00000000000000 0.83333333333333 0.06795684791215 39.098 > 19 26 K 0.33333333333333 0.83333333333333 0.06795684791215 39.098 > 19 27 K 0.66666666666667 0.83333333333333 0.06795684791215 39.098 > 19 28 K 0.00000000000000 0.16666666666667 0.56795684791215 39.098 > 19 29 K 0.33333333333333 0.16666666666667 0.56795684791215 39.098 > 19 30 K 0.66666666666667 0.16666666666667 0.56795684791215 39.098 > 19 31 K 0.00000000000000 0.50000000000000 0.56795684791215 39.098 > 19 32 K 0.33333333333333 0.50000000000000 0.56795684791215 39.098 > 19 33 K 0.66666666666667 0.50000000000000 0.56795684791215 39.098 > 19 34 K 0.00000000000000 0.83333333333333 0.56795684791215 39.098 > 19 35 K 0.33333333333333 0.83333333333333 0.56795684791215 39.098 > 19 36 K 0.66666666666667 0.83333333333333 0.56795684791215 39.098 > 19 37 Ca 0.16666666666667 0.16666666666667 0.25000000000000 40.078 > 37 38 Ca 0.50000000000000 0.16666666666667 0.25000000000000 40.078 > 37 39 Ca 0.83333333333333 0.16666666666667 0.25000000000000 40.078 > 37 40 Ca 0.16666666666667 0.50000000000000 0.25000000000000 40.078 > 37 41 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 37 42 Ca 0.83333333333333 0.50000000000000 0.25000000000000 40.078 > 37 43 Ca 0.16666666666667 0.83333333333333 0.25000000000000 40.078 > 37 44 Ca 0.50000000000000 0.83333333333333 0.25000000000000 40.078 > 37 45 Ca 0.83333333333333 0.83333333333333 0.25000000000000 40.078 > 37 46 Ca 0.16666666666667 0.16666666666667 0.75000000000000 40.078 > 37 47 Ca 0.50000000000000 0.16666666666667 0.75000000000000 40.078 > 37 48 Ca 0.83333333333333 0.16666666666667 0.75000000000000 40.078 > 37 49 Ca 0.16666666666667 0.50000000000000 0.75000000000000 40.078 > 37 50 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 37 51 Ca 0.83333333333333 0.50000000000000 0.75000000000000 40.078 > 37 52 Ca 0.16666666666667 0.83333333333333 0.75000000000000 40.078 > 37 53 Ca 0.50000000000000 0.83333333333333 0.75000000000000 40.078 > 37 54 Ca 0.83333333333333 0.83333333333333 0.75000000000000 40.078 > 37 55 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 55 56 Ca 0.33333333333333 0.00000000000000 0.25000000000000 40.078 > 55 57 Ca 0.66666666666667 0.00000000000000 0.25000000000000 40.078 > 55 58 Ca 0.00000000000000 0.33333333333333 0.25000000000000 40.078 > 55 59 Ca 0.33333333333333 0.33333333333333 0.25000000000000 40.078 > 55 60 Ca 0.66666666666667 0.33333333333333 0.25000000000000 40.078 > 55 61 Ca 0.00000000000000 0.66666666666667 0.25000000000000 40.078 > 55 62 Ca 0.33333333333333 0.66666666666667 0.25000000000000 40.078 > 55 63 Ca 0.66666666666667 0.66666666666667 0.25000000000000 40.078 > 55 64 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 55 65 Ca 0.33333333333333 0.00000000000000 0.75000000000000 40.078 > 55 66 Ca 0.66666666666667 0.00000000000000 0.75000000000000 40.078 > 55 67 Ca 0.00000000000000 0.33333333333333 0.75000000000000 40.078 > 55 68 Ca 0.33333333333333 0.33333333333333 0.75000000000000 40.078 > 55 69 Ca 0.66666666666667 0.33333333333333 0.75000000000000 40.078 > 55 70 Ca 0.00000000000000 0.66666666666667 0.75000000000000 40.078 > 55 71 Ca 0.33333333333333 0.66666666666667 0.75000000000000 40.078 > 55 72 Ca 0.66666666666667 0.66666666666667 0.75000000000000 40.078 > 55 73 Bi 0.16666666666667 0.00000000000000 0.14546005265014 208.980 > 73 74 Bi 0.50000000000000 0.00000000000000 0.14546005265014 208.980 > 73 75 Bi 0.83333333333333 0.00000000000000 0.14546005265014 208.980 > 73 76 Bi 0.16666666666667 0.33333333333333 0.14546005265014 208.980 > 73 77 Bi 0.50000000000000 0.33333333333333 0.14546005265014 208.980 > 73 78 Bi 0.83333333333333 0.33333333333333 0.14546005265014 208.980 > 73 79 Bi 0.16666666666667 0.66666666666667 0.14546005265014 208.980 > 73 80 Bi 0.50000000000000 0.66666666666667 0.14546005265014 208.980 > 73 81 Bi 0.83333333333333 0.66666666666667 0.14546005265014 208.980 > 73 82 Bi 0.16666666666667 0.00000000000000 0.64546005265014 208.980 > 73 83 Bi 0.50000000000000 0.00000000000000 0.64546005265014 208.980 > 73 84 Bi 0.83333333333333 0.00000000000000 0.64546005265014 208.980 > 73 85 Bi 0.16666666666667 0.33333333333333 0.64546005265014 208.980 > 73 86 Bi 0.50000000000000 0.33333333333333 0.64546005265014 208.980 > 73 87 Bi 0.83333333333333 0.33333333333333 0.64546005265014 208.980 > 73 88 Bi 0.16666666666667 0.66666666666667 0.64546005265014 208.980 > 73 89 Bi 0.50000000000000 0.66666666666667 0.64546005265014 208.980 > 73 90 Bi 0.83333333333333 0.66666666666667 0.64546005265014 208.980 > 73 91 Bi 0.00000000000000 0.16666666666667 0.35453994734986 208.980 > 91 92 Bi 0.33333333333333 0.16666666666667 0.35453994734986 208.980 > 91 93 Bi 0.66666666666667 0.16666666666667 0.35453994734986 208.980 > 91 94 Bi 0.00000000000000 0.50000000000000 0.35453994734986 208.980 > 91 95 Bi 0.33333333333333 0.50000000000000 0.35453994734986 208.980 > 91 96 Bi 0.66666666666667 0.50000000000000 0.35453994734986 208.980 > 91 97 Bi 0.00000000000000 0.83333333333333 0.35453994734986 208.980 > 91 98 Bi 0.33333333333333 0.83333333333333 0.35453994734986 208.980 > 91 99 Bi 0.66666666666667 0.83333333333333 0.35453994734986 208.980 > 91 100 Bi 0.00000000000000 0.16666666666667 0.85453994734986 208.980 > 91 101 Bi 0.33333333333333 0.16666666666667 0.85453994734986 208.980 > 91 102 Bi 0.66666666666667 0.16666666666667 0.85453994734986 208.980 > 91 103 Bi 0.00000000000000 0.50000000000000 0.85453994734986 208.980 > 91 104 Bi 0.33333333333333 0.50000000000000 0.85453994734986 208.980 > 91 105 Bi 0.66666666666667 0.50000000000000 0.85453994734986 208.980 > 91 106 Bi 0.00000000000000 0.83333333333333 0.85453994734986 208.980 > 91 107 Bi 0.33333333333333 0.83333333333333 0.85453994734986 208.980 > 91 108 Bi 0.66666666666667 0.83333333333333 0.85453994734986 208.980 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.2010900 0.0000000 0.0000000 0.0000000 9.2010900 0.0000000 0.0000000 0.0000000 6.7111221 -------------------------- Born effective charges -------------------------- 1 K 1.1985068 0.0000000 0.0000000 0.0000000 1.1985068 0.0000000 0.0000000 0.0000000 1.5206420 2 K 1.1985068 0.0000000 0.0000000 0.0000000 1.1985068 0.0000000 0.0000000 0.0000000 1.5206420 3 Ca 1.5335864 0.0000000 0.0000000 0.0000000 1.5335864 0.0000000 0.0000000 0.0000000 0.4172492 4 Ca 1.5335864 0.0000000 0.0000000 0.0000000 1.5335864 0.0000000 0.0000000 0.0000000 0.4172492 5 Bi -2.7320932 0.0000000 0.0000000 0.0000000 -2.7320932 0.0000000 0.0000000 0.0000000 -1.9378913 6 Bi -2.7320932 0.0000000 0.0000000 0.0000000 -2.7320932 0.0000000 0.0000000 0.0000000 -1.9378913 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 6 ] 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: 0.67, Number of G-points: 303, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 60 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 1.573 ( -0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.719 ( -0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 -0.000 -0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 4.539 ( 0.000 -0.000 0.000) 0.000 4.539 ( 0.000 0.000 -0.000) 0.000 5.249 ( 0.000 -0.000 0.000) 0.000 5.718 ( -0.000 0.000 0.000) 0.000 5.718 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 14.707 0.000 0.000) 14.707 0.372 ( 17.337 0.000 0.000) 17.337 0.596 ( 26.962 0.000 0.000) 26.962 1.590 ( 1.573 0.000 0.000) 1.573 1.703 ( -1.629 0.000 0.000) 1.629 1.778 ( 5.233 0.000 0.000) 5.233 2.008 ( -2.710 0.000 0.000) 2.710 2.108 ( -1.784 0.000 0.000) 1.784 2.117 ( -0.862 0.000 0.000) 0.862 2.128 ( -0.923 0.000 0.000) 0.923 2.949 ( 0.532 0.000 0.000) 0.532 3.206 ( -0.893 0.000 0.000) 0.893 3.923 ( 3.338 0.000 0.000) 3.338 4.586 ( 4.442 0.000 0.000) 4.442 4.995 ( 6.824 0.000 0.000) 6.824 5.180 ( -6.207 0.000 0.000) 6.207 5.692 ( -2.510 0.000 0.000) 2.510 5.732 ( 0.965 0.000 0.000) 0.965 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 16.402 0.000 0.000) 16.402 0.712 ( 15.248 0.000 0.000) 15.248 1.087 ( 19.400 0.000 0.000) 19.400 1.637 ( 2.925 0.000 0.000) 2.925 1.650 ( -3.496 0.000 0.000) 3.496 1.911 ( 6.891 0.000 0.000) 6.891 1.950 ( -2.369 0.000 0.000) 2.369 2.055 ( -3.156 0.000 0.000) 3.156 2.092 ( -1.518 0.000 0.000) 1.518 2.109 ( -0.664 0.000 0.000) 0.664 2.964 ( 0.828 0.000 0.000) 0.828 3.168 ( -2.660 0.000 0.000) 2.660 4.033 ( 7.124 0.000 0.000) 7.124 4.717 ( 7.938 0.000 0.000) 7.938 5.016 ( -9.069 0.000 0.000) 9.069 5.173 ( 9.618 0.000 0.000) 9.618 5.614 ( -4.954 0.000 0.000) 4.954 5.742 ( -0.304 0.000 0.000) 0.304 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 15.032 0.000 0.000) 15.032 1.002 ( 12.581 0.000 0.000) 12.581 1.366 ( 6.855 0.000 0.000) 6.855 1.556 ( -5.546 0.000 0.000) 5.546 1.709 ( 3.922 0.000 0.000) 3.922 1.928 ( 0.559 0.000 0.000) 0.559 1.980 ( -4.027 0.000 0.000) 4.027 2.043 ( 4.498 0.000 0.000) 4.498 2.058 ( -0.849 0.000 0.000) 0.849 2.112 ( 1.139 0.000 0.000) 1.139 2.982 ( 0.934 0.000 0.000) 0.934 3.104 ( -3.231 0.000 0.000) 3.231 4.207 ( 9.212 0.000 0.000) 9.212 4.817 ( -9.826 0.000 0.000) 9.826 4.905 ( 9.859 0.000 0.000) 9.859 5.370 ( 8.846 0.000 0.000) 8.846 5.487 ( -7.216 0.000 0.000) 7.216 5.715 ( -2.326 0.000 0.000) 2.326 ======================= Grid point 4 (5/60) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 10.915 0.000 0.000) 10.915 1.236 ( 9.971 0.000 0.000) 9.971 1.381 ( -4.426 0.000 0.000) 4.426 1.419 ( -7.664 0.000 0.000) 7.664 1.797 ( 4.459 0.000 0.000) 4.459 1.891 ( -4.476 0.000 0.000) 4.476 1.963 ( 2.290 0.000 0.000) 2.290 2.011 ( -2.244 0.000 0.000) 2.244 2.131 ( 2.422 0.000 0.000) 2.422 2.143 ( 1.075 0.000 0.000) 1.075 3.005 ( 1.351 0.000 0.000) 1.351 3.044 ( -2.432 0.000 0.000) 2.432 4.406 ( 9.823 0.000 0.000) 9.823 4.612 ( -9.889 0.000 0.000) 9.889 5.116 ( 10.116 0.000 0.000) 10.116 5.317 ( -9.069 0.000 0.000) 9.069 5.531 ( 6.621 0.000 0.000) 6.621 5.645 ( -4.385 0.000 0.000) 4.385 ======================= Grid point 10 (6/60) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 9.204 9.204 0.000) 13.016 0.546 ( 12.173 12.173 0.000) 17.215 0.798 ( 17.092 17.092 0.000) 24.171 1.491 ( -3.277 -3.277 0.000) 4.635 1.760 ( 1.514 1.514 0.000) 2.142 1.764 ( 2.157 2.157 0.000) 3.050 2.034 ( -4.094 -4.094 0.000) 5.790 2.081 ( 1.509 1.509 0.000) 2.134 2.120 ( -0.543 -0.543 0.000) 0.768 2.169 ( 2.003 2.003 0.000) 2.833 2.953 ( 0.349 0.349 0.000) 0.493 3.205 ( -0.372 -0.372 0.000) 0.527 3.932 ( 1.739 1.739 0.000) 2.459 4.540 ( -0.160 -0.160 0.000) 0.226 5.127 ( -4.919 -4.919 0.000) 6.956 5.150 ( 10.435 10.435 0.000) 14.758 5.552 ( -7.843 -7.843 0.000) 11.091 5.846 ( 5.272 5.272 0.000) 7.456 ======================= Grid point 11 (7/60) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 13.999 2.834 0.000) 14.283 0.810 ( 12.769 7.777 0.000) 14.951 1.163 ( 15.338 7.467 0.000) 17.059 1.486 ( 2.445 -8.584 0.000) 8.925 1.710 ( -3.399 5.203 0.000) 6.215 1.896 ( 6.951 -1.300 0.000) 7.071 1.946 ( -4.230 -5.909 0.000) 7.267 2.068 ( -1.399 4.699 0.000) 4.903 2.111 ( -0.269 1.582 0.000) 1.605 2.193 ( 0.242 5.021 0.000) 5.026 2.964 ( 0.703 0.024 0.000) 0.703 3.178 ( -2.315 0.592 0.000) 2.390 4.013 ( 5.991 -1.323 0.000) 6.135 4.594 ( 4.677 -6.922 0.000) 8.354 4.985 ( -8.397 -2.910 0.000) 8.886 5.381 ( 11.474 14.841 0.000) 18.759 5.386 ( -8.038 -13.842 0.000) 16.006 5.929 ( 2.572 9.986 0.000) 10.312 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 13.512 -0.836 0.000) 13.538 1.061 ( 10.997 4.623 0.000) 11.929 1.364 ( 4.083 -0.435 0.000) 4.106 1.587 ( 6.161 -5.714 0.000) 8.402 1.620 ( -5.237 5.375 0.000) 7.505 1.858 ( -4.140 -6.718 0.000) 7.891 2.034 ( 5.778 -0.852 0.000) 5.840 2.054 ( 0.393 6.287 0.000) 6.299 2.119 ( 1.165 1.556 0.000) 1.944 2.181 ( -1.357 6.889 0.000) 7.022 2.982 ( 0.996 -0.074 0.000) 0.999 3.116 ( -3.323 0.918 0.000) 3.447 4.171 ( 8.884 -3.154 0.000) 9.427 4.717 ( 6.874 -11.898 0.000) 13.741 4.793 ( -9.862 -2.327 0.000) 10.133 5.216 ( -8.335 -17.112 0.000) 19.034 5.610 ( 10.134 16.864 0.000) 19.675 5.951 ( -0.532 13.766 0.000) 13.777 ======================= Grid point 13 (9/60) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 8.897 -3.491 0.000) 9.557 1.239 ( 4.146 -1.066 0.000) 4.281 1.396 ( 1.379 2.158 0.000) 2.561 1.496 ( -6.417 5.887 0.000) 8.708 1.692 ( 4.086 -5.176 0.000) 6.595 1.774 ( -3.930 -6.449 0.000) 7.552 2.083 ( 2.069 6.712 0.000) 7.023 2.115 ( 0.836 2.068 0.000) 2.231 2.149 ( 1.015 1.088 0.000) 1.488 2.150 ( -0.505 5.201 0.000) 5.225 3.007 ( 1.572 0.163 0.000) 1.580 3.051 ( -2.707 0.609 0.000) 2.775 4.370 ( 10.055 -3.482 0.000) 10.641 4.582 ( -10.239 -2.870 0.000) 10.633 4.872 ( 7.901 -15.611 0.000) 17.497 5.042 ( -8.362 -17.563 0.000) 19.452 5.791 ( 7.174 17.356 0.000) 18.780 5.906 ( -3.811 16.317 0.000) 16.756 ======================= Grid point 20 (10/60) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 7.858 7.858 0.000) 11.113 0.979 ( 7.841 7.841 0.000) 11.088 1.368 ( -1.647 -1.647 0.000) 2.329 1.372 ( 10.182 10.182 0.000) 14.400 1.800 ( -0.389 -0.389 0.000) 0.550 1.831 ( -4.588 -4.588 0.000) 6.488 1.894 ( 3.967 3.967 0.000) 5.610 2.083 ( -0.016 -0.016 0.000) 0.022 2.179 ( 2.286 2.286 0.000) 3.233 2.277 ( 2.810 2.810 0.000) 3.973 2.967 ( 0.328 0.328 0.000) 0.464 3.175 ( -1.213 -1.213 0.000) 1.715 4.012 ( 1.839 1.839 0.000) 2.601 4.506 ( -1.524 -1.524 0.000) 2.155 4.894 ( -5.990 -5.990 0.000) 8.472 5.098 ( -13.373 -13.373 0.000) 18.913 5.691 ( 14.240 14.240 0.000) 20.138 6.106 ( 6.831 6.831 0.000) 9.660 ======================= Grid point 21 (11/60) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 9.107 1.450 0.000) 9.222 1.116 ( 4.661 -0.758 0.000) 4.723 1.376 ( 3.241 3.186 0.000) 4.545 1.565 ( 6.491 2.689 0.000) 7.026 1.715 ( -4.941 -1.138 0.000) 5.070 1.758 ( -3.603 1.041 0.000) 3.750 2.022 ( 6.314 0.395 0.000) 6.327 2.102 ( 1.962 1.093 0.000) 2.246 2.209 ( 1.164 4.565 0.000) 4.711 2.306 ( -0.029 4.847 0.000) 4.847 2.980 ( 0.935 -0.073 0.000) 0.938 3.127 ( -3.093 -0.204 0.000) 3.099 4.096 ( 6.089 -3.441 0.000) 6.994 4.519 ( 2.406 -6.604 0.000) 7.028 4.720 ( -10.901 -4.926 0.000) 11.962 4.863 ( -8.743 -16.040 0.000) 18.268 5.956 ( 10.944 15.505 0.000) 18.979 6.208 ( 2.862 10.592 0.000) 10.972 ======================= Grid point 22 (12/60) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 5.733 -3.692 0.000) 6.819 1.158 ( -0.539 -5.903 0.000) 5.928 1.483 ( 6.200 5.417 0.000) 8.233 1.608 ( -5.556 3.174 0.000) 6.398 1.645 ( 2.085 0.267 0.000) 2.102 1.689 ( -2.698 -0.427 0.000) 2.732 2.126 ( 3.181 0.760 0.000) 3.270 2.145 ( 1.206 1.375 0.000) 1.829 2.240 ( 1.872 5.557 0.000) 5.864 2.282 ( -1.917 5.775 0.000) 6.085 3.008 ( 1.883 -0.143 0.000) 1.889 3.060 ( -3.055 0.011 0.000) 3.055 4.258 ( 9.359 -7.251 0.000) 11.839 4.478 ( -11.519 -8.009 0.000) 14.030 4.595 ( 4.778 -9.889 0.000) 10.983 4.711 ( -6.311 -12.533 0.000) 14.032 6.138 ( 6.420 15.156 0.000) 16.460 6.221 ( -1.626 13.454 0.000) 13.552 ======================= Grid point 30 (13/60) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 2.430 2.430 0.000) 3.436 1.070 ( -2.284 -2.284 0.000) 3.230 1.482 ( 5.937 5.937 0.000) 8.396 1.632 ( 2.680 2.680 0.000) 3.790 1.653 ( -2.211 -2.211 0.000) 3.127 1.785 ( -1.053 -1.053 0.000) 1.489 2.075 ( 4.377 4.377 0.000) 6.190 2.141 ( 2.580 2.580 0.000) 3.649 2.284 ( 2.907 2.907 0.000) 4.111 2.374 ( 1.687 1.687 0.000) 2.385 2.982 ( 0.399 0.399 0.000) 0.564 3.101 ( -2.198 -2.198 0.000) 3.109 4.052 ( -0.304 -0.304 0.000) 0.430 4.443 ( -0.968 -0.968 0.000) 1.369 4.511 ( -13.743 -13.743 0.000) 19.436 4.647 ( -5.618 -5.618 0.000) 7.945 6.234 ( 10.928 10.928 0.000) 15.454 6.382 ( 5.984 5.984 0.000) 8.462 ======================= Grid point 31 (14/60) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 1.282 -3.341 0.000) 3.578 1.038 ( -0.985 -4.987 0.000) 5.083 1.594 ( 4.076 4.969 0.000) 6.427 1.629 ( -0.472 0.836 0.000) 0.960 1.668 ( 1.527 1.135 0.000) 1.903 1.730 ( -3.612 1.751 0.000) 4.014 2.163 ( 3.156 2.768 0.000) 4.198 2.186 ( 0.952 2.493 0.000) 2.668 2.339 ( 2.405 3.980 0.000) 4.650 2.378 ( -1.111 3.362 0.000) 3.541 3.001 ( 1.566 -0.422 0.000) 1.622 3.047 ( -2.684 -1.232 0.000) 2.953 4.097 ( 4.859 -7.029 0.000) 8.545 4.256 ( -10.229 -11.433 0.000) 15.341 4.464 ( 2.685 -3.354 0.000) 4.297 4.542 ( -4.564 -5.081 0.000) 6.830 6.403 ( 5.245 10.079 0.000) 11.362 6.451 ( 0.587 8.428 0.000) 8.448 ======================= Grid point 40 (15/60) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -1.450 -1.450 0.000) 2.051 0.966 ( -1.731 -1.731 0.000) 2.448 1.654 ( 1.328 1.328 0.000) 1.879 1.673 ( 0.126 0.126 0.000) 0.178 1.685 ( 2.879 2.879 0.000) 4.071 1.733 ( -1.270 -1.270 0.000) 1.796 2.221 ( 2.081 2.081 0.000) 2.943 2.230 ( 1.193 1.193 0.000) 1.687 2.404 ( 2.088 2.088 0.000) 2.953 2.420 ( 0.608 0.608 0.000) 0.860 2.998 ( 0.282 0.282 0.000) 0.399 3.017 ( -1.416 -1.416 0.000) 2.003 4.007 ( -1.098 -1.098 0.000) 1.552 4.063 ( -6.393 -6.393 0.000) 9.042 4.434 ( 0.181 0.181 0.000) 0.256 4.464 ( -2.600 -2.600 0.000) 3.678 6.550 ( 3.936 3.936 0.000) 5.566 6.565 ( 2.436 2.436 0.000) 3.445 ======================= Grid point 81 (16/60) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( 0.000 -0.000 11.287) 11.287 0.241 ( 0.000 0.000 11.287) 11.287 0.539 ( 0.000 0.000 26.427) 26.427 1.541 ( 0.000 0.000 -2.928) 2.928 1.541 ( 0.000 0.000 -2.928) 2.928 1.719 ( 0.000 0.000 0.009) 0.009 1.719 ( -0.000 0.000 0.009) 0.009 2.087 ( -0.000 0.000 -5.334) 5.334 2.142 ( 0.000 0.000 1.374) 1.374 2.142 ( -0.000 0.000 1.374) 1.374 3.176 ( -0.000 -0.000 -3.274) 3.274 3.621 ( -0.000 0.000 0.261) 0.261 3.890 ( 0.000 0.000 -0.028) 0.028 4.539 ( -0.000 0.000 0.005) 0.005 4.539 ( -0.000 0.000 0.005) 0.005 5.267 ( 0.000 0.000 1.012) 1.012 5.717 ( -0.000 0.000 -0.083) 0.083 5.717 ( -0.000 -0.000 -0.083) 0.083 ======================= Grid point 82 (17/60) ======================= q-point: ( 0.11 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 14.214 0.000 5.708) 15.318 0.440 ( 9.866 0.000 10.579) 14.465 0.733 ( 18.366 0.000 13.228) 22.634 1.559 ( 1.658 0.000 -2.801) 3.255 1.703 ( -1.581 0.000 0.014) 1.581 1.706 ( 5.213 0.000 -10.184) 11.441 1.824 ( 8.353 0.000 -4.240) 9.367 2.055 ( -2.345 0.000 -5.472) 5.954 2.124 ( -1.742 0.000 1.420) 2.248 2.141 ( -0.429 0.000 1.287) 1.357 3.165 ( -1.975 0.000 -1.296) 2.362 3.247 ( -11.764 0.000 14.238) 18.469 3.923 ( 3.374 0.000 0.032) 3.374 4.586 ( 4.427 0.000 -0.011) 4.427 4.873 ( 14.564 0.000 -7.953) 16.594 5.189 ( -6.645 0.000 0.755) 6.688 5.691 ( -2.500 0.000 -0.073) 2.501 5.741 ( 1.617 0.000 0.727) 1.773 ======================= Grid point 83 (18/60) ======================= q-point: ( 0.22 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 12.611 0.000 5.641) 13.815 0.740 ( 14.157 0.000 2.556) 14.386 1.125 ( 16.340 0.000 3.191) 16.649 1.601 ( 1.359 0.000 -2.672) 2.997 1.660 ( -1.603 0.000 0.337) 1.638 1.783 ( 2.724 0.000 -9.600) 9.979 1.959 ( 5.136 0.000 -0.135) 5.138 2.017 ( -0.760 0.000 -6.503) 6.547 2.072 ( -3.182 0.000 1.451) 3.497 2.123 ( -1.214 0.000 1.603) 2.011 3.090 ( -2.224 0.000 8.503) 8.789 3.166 ( -1.661 0.000 0.899) 1.888 4.032 ( 6.911 0.000 -0.142) 6.912 4.717 ( 7.921 0.000 -0.043) 7.921 5.018 ( -9.299 0.000 0.223) 9.301 5.131 ( 11.333 0.000 -3.615) 11.896 5.614 ( -4.943 0.000 -0.052) 4.944 5.763 ( 0.174 0.000 1.898) 1.906 ======================= Grid point 84 (19/60) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 13.321 0.000 0.700) 13.340 1.013 ( 11.993 0.000 1.049) 12.039 1.351 ( 4.906 0.000 -1.874) 5.252 1.545 ( -5.176 0.000 -1.017) 5.275 1.703 ( 4.091 0.000 -0.482) 4.119 1.837 ( 2.982 0.000 -7.137) 7.735 1.994 ( -4.216 0.000 1.269) 4.402 2.014 ( -0.153 0.000 -4.458) 4.461 2.059 ( 3.955 0.000 -0.059) 3.956 2.106 ( 0.383 0.000 1.118) 1.181 3.072 ( -0.027 0.000 7.071) 7.071 3.129 ( -1.777 0.000 2.578) 3.132 4.200 ( 9.013 0.000 -0.585) 9.032 4.815 ( -10.065 0.000 -0.199) 10.067 4.905 ( 9.853 0.000 -0.066) 9.854 5.353 ( 9.834 0.000 -1.498) 9.948 5.487 ( -7.215 0.000 -0.040) 7.215 5.741 ( -2.340 0.000 2.388) 3.344 ======================= Grid point 85 (20/60) ======================= q-point: ( 0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 10.080 0.000 -1.876) 10.253 1.237 ( 9.589 0.000 0.145) 9.590 1.348 ( -4.389 0.000 -3.170) 5.415 1.414 ( -7.387 0.000 -0.464) 7.401 1.798 ( 4.854 0.000 0.107) 4.855 1.900 ( -4.815 0.000 0.791) 4.879 1.907 ( 3.539 0.000 -4.974) 6.105 1.977 ( -2.951 0.000 -3.695) 4.729 2.124 ( 2.091 0.000 -0.393) 2.127 2.135 ( 1.077 0.000 -0.157) 1.088 3.078 ( 0.592 0.000 6.177) 6.206 3.097 ( -1.252 0.000 4.762) 4.924 4.398 ( 9.817 0.000 -0.796) 9.849 4.605 ( -10.067 0.000 -0.616) 10.086 5.115 ( 10.123 0.000 -0.063) 10.123 5.317 ( -9.077 0.000 -0.047) 9.077 5.534 ( 7.555 0.000 0.300) 7.561 5.665 ( -4.994 0.000 1.798) 5.307 ======================= Grid point 91 (21/60) ======================= q-point: ( 0.11 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 6.179 6.179 9.864) 13.177 0.591 ( 10.905 10.905 4.040) 15.943 0.880 ( 13.389 13.389 7.760) 20.464 1.478 ( -2.525 -2.525 -1.220) 3.773 1.736 ( 1.669 1.669 -3.543) 4.257 1.764 ( 2.153 2.153 -0.024) 3.045 1.896 ( 4.298 4.298 -9.256) 11.073 2.023 ( -1.863 -1.863 -5.189) 5.819 2.103 ( -1.133 -1.133 0.823) 1.801 2.174 ( 1.583 1.583 0.437) 2.280 3.139 ( -3.430 -3.430 7.692) 9.094 3.194 ( -1.648 -1.648 3.332) 4.066 3.936 ( 1.876 1.876 0.299) 2.670 4.538 ( -0.227 -0.227 -0.184) 0.371 5.077 ( 13.015 13.015 -5.667) 19.258 5.135 ( -4.983 -4.983 0.593) 7.073 5.551 ( -7.829 -7.829 -0.062) 11.072 5.859 ( 5.635 5.635 1.139) 8.051 ======================= Grid point 92 (22/60) ======================= q-point: ( 0.22 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 11.092 2.510 5.397) 12.588 0.832 ( 11.811 7.310 1.961) 14.028 1.183 ( 12.895 5.817 1.406) 14.216 1.479 ( 2.410 -6.932 -0.591) 7.362 1.711 ( -2.774 4.568 -0.109) 5.345 1.836 ( 2.401 1.431 -6.169) 6.773 1.934 ( 1.172 -3.602 0.321) 3.802 2.022 ( 1.380 1.136 -6.791) 7.022 2.075 ( -1.192 2.391 0.229) 2.681 2.193 ( 0.132 4.181 -0.057) 4.184 3.079 ( -1.637 -1.003 8.541) 8.754 3.171 ( -1.308 0.381 -0.108) 1.366 4.016 ( 5.817 -1.005 0.269) 5.909 4.591 ( 4.670 -6.949 -0.274) 8.377 4.989 ( -8.606 -2.863 0.306) 9.075 5.345 ( 12.442 15.030 -3.158) 19.765 5.388 ( -7.764 -13.834 0.134) 15.864 5.948 ( 2.768 10.129 1.741) 10.643 ======================= Grid point 93 (23/60) ======================= q-point: ( 0.33 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 11.954 -0.229 1.240) 12.020 1.067 ( 10.417 4.190 0.515) 11.239 1.348 ( 3.230 0.136 -1.943) 3.772 1.557 ( 2.840 -3.361 -2.134) 4.890 1.642 ( -2.502 2.520 1.470) 3.843 1.840 ( -1.468 -3.512 -2.371) 4.484 1.976 ( 1.753 1.398 -2.586) 3.422 2.045 ( 1.290 0.837 -3.826) 4.124 2.094 ( 2.776 3.728 -0.443) 4.669 2.183 ( -0.803 5.566 0.192) 5.627 3.065 ( 0.075 -0.611 6.854) 6.882 3.137 ( -1.880 0.557 1.961) 2.773 4.169 ( 8.647 -2.804 -0.174) 9.092 4.714 ( 6.808 -11.835 -0.212) 13.655 4.792 ( -9.914 -2.348 -0.074) 10.189 5.221 ( -8.257 -17.149 0.394) 19.038 5.591 ( 10.872 16.669 -1.675) 19.972 5.970 ( -0.715 13.628 1.790) 13.764 ======================= Grid point 94 (24/60) ======================= q-point: ( 0.44 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 8.223 -2.554 -1.118) 8.683 1.230 ( 2.975 -1.473 -0.899) 3.440 1.378 ( 2.351 3.459 -1.759) 4.537 1.489 ( -6.206 5.253 -0.926) 8.183 1.691 ( 4.339 -5.562 0.383) 7.065 1.780 ( -3.948 -5.950 0.645) 7.170 2.015 ( 2.288 4.724 -5.196) 7.385 2.057 ( -1.051 3.350 -4.955) 6.073 2.151 ( 2.164 2.885 0.406) 3.629 2.173 ( -0.200 4.051 0.924) 4.160 3.075 ( 0.825 -0.303 5.808) 5.875 3.100 ( -1.527 0.192 4.286) 4.555 4.365 ( 9.973 -3.204 -0.495) 10.487 4.577 ( -10.335 -2.723 -0.465) 10.698 4.873 ( 8.057 -15.612 0.116) 17.569 5.046 ( -8.458 -17.550 0.377) 19.485 5.789 ( 7.939 16.993 -0.259) 18.758 5.917 ( -4.395 15.976 1.054) 16.603 ======================= Grid point 101 (25/60) ======================= q-point: ( 0.22 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 6.999 6.999 4.085) 10.707 0.991 ( 7.452 7.452 1.103) 10.597 1.345 ( 7.671 7.671 -2.897) 11.228 1.387 ( -1.077 -1.077 1.727) 2.303 1.777 ( 0.046 0.046 -3.118) 3.119 1.838 ( -3.327 -3.327 1.907) 5.077 1.894 ( 3.941 3.941 -0.060) 5.574 2.035 ( 0.804 0.804 -4.216) 4.367 2.139 ( 2.568 2.568 -3.168) 4.820 2.264 ( 2.456 2.456 -1.149) 3.658 3.056 ( -0.894 -0.894 7.255) 7.365 3.171 ( -0.635 -0.635 -0.188) 0.918 4.019 ( 1.807 1.807 0.584) 2.621 4.504 ( -1.454 -1.454 -0.216) 2.068 4.898 ( -6.047 -6.047 0.336) 8.559 5.098 ( -13.362 -13.362 0.004) 18.897 5.661 ( 14.540 14.540 -2.683) 20.737 6.127 ( 6.778 6.778 1.876) 9.768 ======================= Grid point 102 (26/60) ======================= q-point: ( 0.33 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 8.424 2.249 2.364) 9.034 1.126 ( 4.917 0.487 0.905) 5.024 1.382 ( 2.376 3.675 -0.063) 4.377 1.498 ( 4.825 -0.912 -4.676) 6.781 1.733 ( -3.845 3.372 -1.295) 5.276 1.762 ( -3.405 -2.975 2.473) 5.154 2.003 ( 5.034 1.903 -1.672) 5.635 2.072 ( 2.592 2.063 -2.518) 4.161 2.184 ( 2.191 4.050 -2.283) 5.140 2.290 ( 0.105 4.325 -1.360) 4.535 3.049 ( 0.229 -0.818 5.864) 5.925 3.143 ( -1.921 -0.177 1.464) 2.421 4.099 ( 5.869 -3.396 0.280) 6.787 4.518 ( 2.472 -6.444 -0.077) 6.903 4.720 ( -11.092 -4.911 0.006) 12.130 4.865 ( -8.618 -16.109 0.239) 18.271 5.934 ( 11.413 15.408 -2.006) 19.279 6.224 ( 2.456 10.333 1.458) 10.721 ======================= Grid point 103 (27/60) ======================= q-point: ( 0.44 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 5.536 -1.938 1.306) 6.009 1.172 ( -0.570 -3.906 1.190) 4.123 1.470 ( 5.339 4.779 -1.789) 7.385 1.551 ( -0.528 -0.239 -3.957) 3.999 1.656 ( -1.759 2.556 0.114) 3.105 1.690 ( -3.392 -2.506 0.878) 4.307 2.085 ( 2.776 2.808 -3.614) 5.352 2.112 ( 0.470 2.724 -3.013) 4.089 2.235 ( 2.476 4.457 -0.575) 5.131 2.276 ( -1.366 4.895 -0.573) 5.114 3.065 ( 1.266 -0.676 4.911) 5.116 3.100 ( -2.019 -0.305 3.529) 4.077 4.258 ( 9.248 -7.171 -0.053) 11.702 4.476 ( -11.510 -7.886 -0.153) 13.953 4.596 ( 4.851 -9.843 0.072) 10.974 4.714 ( -6.392 -12.614 0.234) 14.143 6.128 ( 7.103 14.860 -0.905) 16.495 6.226 ( -2.300 13.101 0.417) 13.308 ======================= Grid point 111 (28/60) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 3.071 3.071 3.599) 5.640 1.109 ( -1.269 -1.269 3.551) 3.979 1.481 ( 5.019 5.019 -0.073) 7.099 1.505 ( 1.358 1.358 -7.881) 8.111 1.702 ( -2.621 -2.621 -0.222) 3.714 1.758 ( -1.199 -1.199 -1.368) 2.178 2.073 ( 4.373 4.373 -0.147) 6.187 2.131 ( 3.256 3.256 -0.722) 4.661 2.257 ( 3.194 3.194 -2.547) 5.185 2.353 ( 1.655 1.655 -1.942) 3.041 3.038 ( -0.055 -0.055 4.871) 4.872 3.124 ( -1.578 -1.578 2.077) 3.048 4.053 ( -0.495 -0.495 0.065) 0.703 4.445 ( -0.869 -0.869 0.236) 1.252 4.510 ( -13.782 -13.782 -0.081) 19.492 4.650 ( -5.601 -5.601 0.241) 7.924 6.213 ( 11.113 11.113 -1.945) 15.836 6.390 ( 5.502 5.502 0.758) 7.817 ======================= Grid point 112 (29/60) ======================= q-point: ( 0.44 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 1.536 -2.021 4.484) 5.153 1.087 ( -0.806 -3.730 4.680) 6.039 1.544 ( 2.468 1.158 -6.524) 7.070 1.570 ( 1.849 3.795 -2.587) 4.951 1.657 ( -0.358 -1.085 -2.275) 2.546 1.707 ( -3.285 1.170 -1.599) 3.836 2.154 ( 2.848 3.737 -0.824) 4.770 2.178 ( 0.684 3.366 -0.725) 3.510 2.321 ( 2.772 3.755 -1.633) 4.944 2.361 ( -0.866 3.142 -1.574) 3.619 3.050 ( 1.183 -0.641 4.248) 4.456 3.085 ( -1.996 -1.120 3.330) 4.041 4.095 ( 4.787 -7.187 -0.207) 8.638 4.253 ( -10.274 -11.558 -0.216) 15.466 4.468 ( 2.674 -3.204 0.340) 4.187 4.545 ( -4.536 -4.990 0.290) 6.749 6.389 ( 5.717 9.962 -1.312) 11.561 6.448 ( -0.001 8.056 -0.278) 8.061 ======================= Grid point 121 (30/60) ======================= q-point: ( 0.44 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -1.089 -1.089 6.208) 6.396 1.032 ( -1.394 -1.394 6.269) 6.572 1.577 ( 2.037 2.037 -6.557) 7.162 1.617 ( -1.191 -1.191 -5.499) 5.751 1.656 ( 2.470 2.470 -2.916) 4.550 1.702 ( -1.435 -1.435 -3.010) 3.630 2.221 ( 2.149 2.149 0.005) 3.039 2.231 ( 1.228 1.228 0.039) 1.738 2.386 ( 2.204 2.204 -1.595) 3.502 2.402 ( 0.710 0.710 -1.591) 1.882 3.044 ( 0.187 0.187 4.036) 4.045 3.059 ( -1.149 -1.149 3.720) 4.059 4.002 ( -1.162 -1.162 -0.438) 1.700 4.058 ( -6.466 -6.466 -0.425) 9.154 4.439 ( 0.192 0.192 0.483) 0.554 4.469 ( -2.547 -2.547 0.435) 3.627 6.535 ( 4.047 4.047 -1.320) 5.874 6.555 ( 2.142 2.142 -0.925) 3.167 ======================= Grid point 162 (31/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.000 0.000 7.195) 7.195 0.431 ( 0.000 0.000 7.195) 7.195 1.033 ( 0.000 0.000 22.313) 22.313 1.475 ( 0.000 0.000 -3.091) 3.091 1.475 ( 0.000 0.000 -3.091) 3.091 1.720 ( 0.000 0.000 0.008) 0.008 1.720 ( 0.000 -0.000 0.008) 0.008 1.924 ( -0.000 -0.000 -10.729) 10.729 2.170 ( 0.000 0.000 1.207) 1.207 2.170 ( -0.000 0.000 1.207) 1.207 3.107 ( -0.000 -0.000 -2.989) 2.989 3.626 ( 0.000 0.000 0.217) 0.217 3.890 ( 0.000 0.000 -0.028) 0.028 4.539 ( 0.000 0.000 0.005) 0.005 4.539 ( -0.000 -0.000 0.005) 0.005 5.289 ( 0.000 0.000 0.964) 0.964 5.716 ( 0.000 0.000 -0.083) 0.083 5.716 ( -0.000 -0.000 -0.083) 0.083 ======================= Grid point 163 (32/60) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 10.299 0.000 5.093) 11.489 0.617 ( 12.411 0.000 6.713) 14.110 1.046 ( 2.805 0.000 15.660) 15.909 1.497 ( 1.976 0.000 -2.890) 3.501 1.532 ( 3.889 0.000 -5.864) 7.037 1.703 ( -1.553 0.000 -0.002) 1.553 1.792 ( 5.559 0.000 -1.160) 5.678 1.914 ( -0.105 0.000 -7.927) 7.928 2.153 ( -1.677 0.000 1.242) 2.087 2.165 ( -0.528 0.000 0.970) 1.104 3.109 ( 0.306 0.000 -2.693) 2.711 3.449 ( -10.726 0.000 5.826) 12.206 3.924 ( 3.427 0.000 0.035) 3.427 4.586 ( 4.397 0.000 -0.011) 4.397 4.757 ( 15.081 0.000 -3.571) 15.498 5.204 ( -7.180 0.000 0.644) 7.209 5.690 ( -2.481 0.000 -0.073) 2.482 5.756 ( 2.932 0.000 0.651) 3.003 ======================= Grid point 164 (33/60) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 12.067 0.000 2.629) 12.351 0.821 ( 7.967 0.000 8.968) 11.996 1.172 ( 7.409 0.000 0.442) 7.422 1.547 ( 2.066 0.000 -2.362) 3.138 1.613 ( 4.031 0.000 -6.189) 7.386 1.663 ( -1.571 0.000 0.050) 1.572 1.871 ( 2.334 0.000 -5.914) 6.358 1.969 ( 4.680 0.000 -0.173) 4.683 2.102 ( -3.227 0.000 1.265) 3.466 2.149 ( -0.939 0.000 0.990) 1.364 3.124 ( 1.186 0.000 -0.898) 1.487 3.292 ( -4.547 0.000 6.652) 8.058 4.029 ( 6.500 0.000 -0.122) 6.501 4.716 ( 7.888 0.000 -0.043) 7.888 5.023 ( -9.203 0.000 0.163) 9.204 5.059 ( 13.009 0.000 -2.977) 13.346 5.613 ( -4.923 0.000 -0.052) 4.923 5.804 ( 1.155 0.000 1.794) 2.134 ======================= Grid point 165 (34/60) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 8.863 0.000 4.707) 10.035 1.037 ( 10.771 0.000 1.089) 10.826 1.276 ( 2.182 0.000 -5.791) 6.188 1.522 ( -4.278 0.000 -1.060) 4.407 1.694 ( 4.267 0.000 -0.341) 4.280 1.704 ( 4.674 0.000 -5.183) 6.979 1.916 ( 1.138 0.000 -4.089) 4.245 2.020 ( -4.527 0.000 1.120) 4.664 2.058 ( 3.612 0.000 -0.113) 3.614 2.135 ( -0.077 0.000 1.305) 1.307 3.155 ( 1.634 0.000 1.872) 2.485 3.234 ( -1.584 0.000 5.832) 6.043 4.187 ( 8.583 0.000 -0.577) 8.603 4.811 ( -10.529 0.000 -0.184) 10.531 4.903 ( 9.843 0.000 -0.066) 9.843 5.321 ( 11.689 0.000 -1.393) 11.772 5.486 ( -7.213 0.000 -0.040) 7.213 5.793 ( -2.354 0.000 2.285) 3.280 ======================= Grid point 166 (35/60) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 7.046 0.000 -0.163) 7.048 1.241 ( 8.821 0.000 0.147) 8.822 1.270 ( -2.654 0.000 -4.186) 4.956 1.404 ( -6.843 0.000 -0.450) 6.857 1.801 ( 5.565 0.000 0.145) 5.567 1.802 ( 4.683 0.000 -4.581) 6.551 1.890 ( -3.329 0.000 -3.954) 5.169 1.916 ( -5.399 0.000 0.733) 5.448 2.119 ( 2.197 0.000 -0.157) 2.202 2.142 ( 0.036 0.000 0.533) 0.535 3.187 ( 1.310 0.000 4.096) 4.301 3.210 ( -0.993 0.000 5.267) 5.360 4.380 ( 9.807 0.000 -0.813) 9.841 4.591 ( -10.441 0.000 -0.613) 10.459 5.114 ( 10.136 0.000 -0.063) 10.137 5.315 ( -9.093 0.000 -0.047) 9.093 5.541 ( 9.352 0.000 0.318) 9.358 5.704 ( -6.148 0.000 1.736) 6.388 ======================= Grid point 172 (36/60) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 8.781 8.781 3.868) 13.006 0.694 ( 6.877 6.877 7.909) 12.536 1.067 ( 3.211 3.211 9.418) 10.456 1.449 ( -0.959 -0.959 -1.384) 1.938 1.613 ( 3.681 3.681 -6.090) 8.012 1.763 ( 2.126 2.126 -0.044) 3.006 1.805 ( 3.628 3.628 -1.914) 5.476 1.902 ( -0.522 -0.522 -6.172) 6.216 2.123 ( -1.938 -1.938 0.926) 2.892 2.184 ( 0.794 0.794 0.439) 1.206 3.115 ( 0.559 0.559 -2.420) 2.546 3.370 ( -5.864 -5.864 6.741) 10.687 3.942 ( 2.144 2.144 0.274) 3.044 4.534 ( -0.356 -0.356 -0.163) 0.530 4.977 ( 14.607 14.607 -3.674) 20.981 5.148 ( -5.300 -5.300 0.550) 7.515 5.550 ( -7.803 -7.803 -0.062) 11.035 5.883 ( 6.407 6.407 1.044) 9.121 ======================= Grid point 173 (37/60) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 7.052 1.988 8.974) 11.585 0.875 ( 9.780 6.193 2.063) 11.759 1.182 ( 6.140 1.688 -2.419) 6.812 1.467 ( 2.429 -3.769 -0.548) 4.518 1.677 ( 2.355 2.178 -3.483) 4.735 1.746 ( -1.607 7.351 -1.235) 7.625 1.896 ( 2.679 2.174 -5.059) 6.123 1.948 ( 4.907 -1.890 0.614) 5.294 2.075 ( -2.509 -1.221 -0.148) 2.795 2.192 ( -0.016 2.647 -0.006) 2.647 3.133 ( 1.112 0.708 -0.802) 1.543 3.266 ( -3.643 -2.283 6.292) 7.620 4.022 ( 5.492 -0.391 0.263) 5.513 4.585 ( 4.673 -6.998 -0.247) 8.419 4.995 ( -9.007 -2.770 0.254) 9.427 5.280 ( 14.070 15.446 -2.798) 21.080 5.391 ( -7.558 -14.144 0.115) 16.037 5.986 ( 3.205 10.384 1.671) 10.995 ======================= Grid point 174 (38/60) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 7.829 0.358 4.767) 9.173 1.078 ( 9.204 3.246 0.547) 9.775 1.271 ( 2.415 0.450 -5.966) 6.452 1.520 ( 1.067 -2.188 -1.353) 2.785 1.670 ( -0.854 1.531 1.279) 2.170 1.771 ( 2.927 3.670 -3.337) 5.760 1.947 ( 0.900 2.224 -2.423) 3.410 1.976 ( -2.193 -2.236 -0.570) 3.183 2.081 ( 3.533 1.872 -1.052) 4.135 2.188 ( -0.096 3.748 0.309) 3.762 3.158 ( 1.270 0.216 1.865) 2.266 3.217 ( -1.341 -1.521 5.293) 5.669 4.165 ( 8.153 -2.109 -0.178) 8.423 4.711 ( 7.014 -11.879 -0.092) 13.795 4.789 ( -10.329 -2.223 -0.171) 10.566 5.229 ( -8.112 -17.182 0.345) 19.004 5.555 ( 12.272 16.246 -1.599) 20.423 6.009 ( -1.056 13.327 1.752) 13.483 ======================= Grid point 175 (39/60) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 5.706 -1.236 0.252) 5.843 1.205 ( 0.818 -1.682 -1.663) 2.503 1.332 ( 5.501 4.080 -2.482) 7.285 1.462 ( -5.623 3.462 -1.391) 6.748 1.717 ( 4.387 -3.883 1.981) 6.185 1.799 ( -1.877 -2.784 1.229) 3.575 1.914 ( 0.227 2.673 -4.314) 5.080 1.954 ( -1.930 3.234 -4.703) 6.025 2.151 ( 2.779 2.805 -0.253) 3.957 2.186 ( -0.556 3.543 0.350) 3.603 3.182 ( 0.947 -0.477 3.906) 4.048 3.198 ( -0.696 -1.045 4.795) 4.957 4.354 ( 9.816 -2.647 -0.516) 10.180 4.567 ( -10.574 -2.421 -0.452) 10.857 4.876 ( 8.369 -15.613 0.111) 17.715 5.054 ( -8.621 -17.497 0.342) 19.509 5.783 ( 9.436 16.264 -0.235) 18.805 5.940 ( -5.536 15.293 1.044) 16.298 ======================= Grid point 182 (40/60) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 4.753 4.753 7.719) 10.235 1.015 ( 6.731 6.731 1.096) 9.582 1.247 ( 3.675 3.675 -7.005) 8.723 1.425 ( 0.080 0.080 1.805) 1.808 1.709 ( 0.536 0.536 -2.908) 3.005 1.892 ( 3.920 3.920 -0.068) 5.545 1.895 ( -0.681 -0.681 3.451) 3.582 1.958 ( 3.137 3.137 -2.790) 5.241 2.067 ( 0.876 0.876 -3.907) 4.099 2.238 ( 1.662 1.662 -1.244) 2.659 3.148 ( 0.666 0.666 0.401) 1.023 3.213 ( -2.293 -2.293 4.969) 5.933 4.031 ( 1.752 1.752 0.573) 2.544 4.499 ( -1.323 -1.323 -0.207) 1.882 4.905 ( -6.148 -6.148 0.295) 8.699 5.098 ( -13.340 -13.340 0.003) 18.865 5.604 ( 15.019 15.019 -2.574) 21.396 6.167 ( 6.692 6.692 1.800) 9.634 ======================= Grid point 183 (41/60) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 6.124 2.756 4.518) 8.094 1.144 ( 5.050 2.812 0.696) 5.822 1.310 ( 2.979 2.727 -6.508) 7.660 1.464 ( 2.832 -1.728 0.784) 3.409 1.689 ( -2.218 -0.714 -2.131) 3.157 1.828 ( -3.977 -0.670 3.697) 5.471 1.964 ( 1.666 3.930 -2.311) 4.854 2.027 ( 2.832 4.379 -1.509) 5.429 2.128 ( 4.457 2.607 -2.948) 5.946 2.261 ( 0.650 2.979 -1.313) 3.320 3.157 ( 0.202 -0.693 3.316) 3.394 3.183 ( -0.644 -1.208 2.931) 3.235 4.105 ( 5.430 -3.306 0.279) 6.364 4.516 ( 2.622 -6.164 -0.057) 6.699 4.720 ( -11.449 -4.854 -0.012) 12.435 4.870 ( -8.394 -16.239 0.221) 18.281 5.890 ( 12.325 15.187 -1.969) 19.658 6.255 ( 1.680 9.827 1.413) 10.069 ======================= Grid point 184 (42/60) ======================= q-point: ( 0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 4.304 0.953 1.711) 4.729 1.191 ( -0.521 0.221 0.379) 0.681 1.402 ( 5.513 2.161 -3.915) 7.099 1.492 ( -1.669 -0.283 -2.059) 2.665 1.660 ( 0.976 -2.156 0.731) 2.477 1.731 ( -4.809 -3.256 2.745) 6.424 2.004 ( 2.255 5.876 -3.984) 7.449 2.044 ( -1.060 5.360 -3.196) 6.330 2.218 ( 3.553 3.284 -0.954) 4.932 2.263 ( -0.780 3.517 -0.610) 3.654 3.164 ( 0.504 -1.327 4.088) 4.328 3.174 ( -0.437 -1.027 3.312) 3.495 4.257 ( 9.021 -6.995 -0.059) 11.416 4.473 ( -11.522 -7.660 -0.149) 13.837 4.598 ( 5.008 -9.735 0.074) 10.948 4.719 ( -6.534 -12.773 0.219) 14.349 6.108 ( 8.449 14.261 -0.886) 16.600 6.235 ( -3.617 12.400 0.410) 12.923 ======================= Grid point 192 (43/60) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 3.893 3.893 4.125) 6.880 1.191 ( 1.483 1.483 4.034) 4.547 1.354 ( 1.849 1.849 -6.678) 7.172 1.476 ( 2.368 2.368 -0.489) 3.385 1.644 ( -3.208 -3.208 -3.444) 5.696 1.763 ( -4.314 -4.314 0.819) 6.156 2.070 ( 4.353 4.353 -0.115) 6.157 2.121 ( 3.899 3.899 -0.269) 5.520 2.195 ( 4.113 4.113 -3.198) 6.638 2.309 ( 1.659 1.659 -2.111) 3.157 3.137 ( -0.645 -0.645 4.173) 4.272 3.169 ( -0.566 -0.566 1.979) 2.135 4.054 ( -0.874 -0.874 0.062) 1.238 4.450 ( -0.625 -0.625 0.253) 0.919 4.508 ( -13.912 -13.912 -0.099) 19.675 4.655 ( -5.560 -5.560 0.227) 7.866 6.170 ( 11.471 11.471 -1.929) 16.337 6.407 ( 4.561 4.561 0.735) 6.491 ======================= Grid point 193 (44/60) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 2.396 1.391 4.765) 5.512 1.199 ( -0.653 0.122 5.525) 5.564 1.417 ( 4.161 0.061 -5.111) 6.591 1.500 ( -2.263 1.209 -3.697) 4.500 1.601 ( 1.192 -3.344 -2.750) 4.491 1.670 ( -4.284 -2.735 -2.071) 5.488 2.135 ( 2.170 5.831 -0.955) 6.295 2.161 ( -0.025 5.145 -0.868) 5.218 2.286 ( 3.693 3.332 -1.590) 5.222 2.327 ( -0.257 2.628 -1.490) 3.032 3.137 ( 0.581 -1.000 3.722) 3.898 3.154 ( -0.879 -0.973 2.975) 3.251 4.091 ( 4.644 -7.503 -0.207) 8.826 4.249 ( -10.368 -11.807 -0.214) 15.714 4.475 ( 2.650 -2.917 0.334) 3.956 4.551 ( -4.475 -4.804 0.279) 6.571 6.360 ( 6.652 9.722 -1.303) 11.851 6.442 ( -1.159 7.318 -0.279) 7.414 ======================= Grid point 202 (45/60) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 0.384 0.384 8.363) 8.380 1.193 ( -0.472 -0.472 9.160) 9.184 1.440 ( 2.279 2.279 -6.125) 6.922 1.498 ( -2.563 -2.563 -5.061) 6.225 1.566 ( 1.309 1.309 -6.070) 6.346 1.614 ( -2.676 -2.676 -5.716) 6.855 2.221 ( 2.290 2.290 -0.001) 3.238 2.231 ( 1.368 1.368 -0.007) 1.934 2.352 ( 2.494 2.494 -1.503) 3.834 2.368 ( 0.966 0.966 -1.498) 2.027 3.127 ( 0.012 0.012 3.516) 3.516 3.135 ( -0.738 -0.738 3.260) 3.423 3.992 ( -1.291 -1.291 -0.439) 1.877 4.049 ( -6.612 -6.612 -0.425) 9.361 4.450 ( 0.214 0.214 0.471) 0.560 4.478 ( -2.440 -2.440 0.424) 3.476 6.506 ( 4.265 4.265 -1.317) 6.174 6.535 ( 1.557 1.557 -0.923) 2.387 ======================= Grid point 243 (46/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 0.000 0.000) 0.000 0.506 ( -0.000 0.000 0.000) 0.000 1.321 ( -0.000 -0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.441 ( -0.000 -0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 4.539 ( 0.000 0.000 0.000) 0.000 4.539 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.715 ( -0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 245 (47/60) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 8.879 0.000 0.000) 8.879 0.688 ( 13.560 0.000 0.000) 13.560 1.239 ( -5.685 0.000 0.000) 5.685 1.464 ( 2.199 0.000 0.000) 2.199 1.475 ( 2.963 0.000 0.000) 2.963 1.703 ( -1.555 0.000 0.000) 1.555 1.756 ( 0.829 0.000 0.000) 0.829 1.825 ( 7.639 0.000 0.000) 7.639 2.166 ( -1.649 0.000 0.000) 1.649 2.175 ( -0.674 0.000 0.000) 0.674 3.080 ( 0.709 0.000 0.000) 0.709 3.504 ( -8.587 0.000 0.000) 8.587 3.925 ( 3.447 0.000 0.000) 3.447 4.586 ( 4.382 0.000 0.000) 4.382 4.723 ( 14.084 0.000 0.000) 14.084 5.211 ( -7.428 0.000 0.000) 7.428 5.689 ( -2.471 0.000 0.000) 2.471 5.763 ( 3.554 0.000 0.000) 3.554 ======================= Grid point 247 (48/60) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 11.037 0.000 0.000) 11.037 0.946 ( 10.045 0.000 0.000) 10.045 1.149 ( -2.171 0.000 0.000) 2.171 1.521 ( 2.514 0.000 0.000) 2.514 1.554 ( 4.454 0.000 0.000) 4.454 1.664 ( -1.594 0.000 0.000) 1.594 1.805 ( 3.794 0.000 0.000) 3.794 1.967 ( 5.443 0.000 0.000) 5.443 2.115 ( -3.246 0.000 0.000) 3.246 2.160 ( -0.762 0.000 0.000) 0.762 3.113 ( 2.485 0.000 0.000) 2.485 3.360 ( -4.766 0.000 0.000) 4.766 4.028 ( 6.305 0.000 0.000) 6.305 4.715 ( 7.871 0.000 0.000) 7.871 5.026 ( -9.938 0.000 -0.000) 9.938 5.026 ( 14.252 0.000 0.000) 14.252 5.612 ( -4.912 0.000 0.000) 4.912 5.823 ( 1.638 0.000 0.000) 1.638 ======================= Grid point 249 (49/60) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 10.130 0.000 0.000) 10.130 1.105 ( 5.648 0.000 0.000) 5.648 1.154 ( 2.186 0.000 -0.000) 2.186 1.510 ( -3.769 0.000 0.000) 3.769 1.652 ( 4.792 0.000 0.000) 4.792 1.691 ( 4.309 0.000 0.000) 4.309 1.874 ( 1.511 0.000 0.000) 1.511 2.032 ( -4.659 0.000 0.000) 4.659 2.056 ( 3.458 0.000 0.000) 3.458 2.149 ( -0.111 0.000 0.000) 0.111 3.174 ( 3.052 0.000 0.000) 3.052 3.296 ( -1.853 0.000 0.000) 1.853 4.181 ( 8.353 0.000 0.000) 8.353 4.809 ( -10.763 0.000 0.000) 10.763 4.902 ( 9.838 0.000 0.000) 9.838 5.306 ( 12.572 0.000 0.000) 12.572 5.486 ( -7.211 0.000 0.000) 7.211 5.818 ( -2.356 0.000 0.000) 2.356 ======================= Grid point 251 (50/60) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 2.496 0.000 0.000) 2.496 1.201 ( 1.383 0.000 -0.000) 1.383 1.242 ( 8.435 0.000 0.000) 8.435 1.399 ( -6.574 0.000 0.000) 6.574 1.753 ( 4.962 0.000 0.000) 4.962 1.802 ( 5.892 0.000 0.000) 5.892 1.848 ( -3.577 0.000 0.000) 3.577 1.924 ( -5.655 0.000 0.000) 5.655 2.117 ( 2.355 0.000 0.000) 2.355 2.148 ( -0.502 0.000 0.000) 0.502 3.230 ( 2.216 0.000 0.000) 2.216 3.266 ( -1.368 0.000 0.000) 1.368 4.371 ( 9.801 0.000 0.000) 9.801 4.585 ( -10.641 0.000 0.000) 10.641 5.113 ( 10.143 0.000 0.000) 10.143 5.315 ( -9.101 0.000 0.000) 9.101 5.545 ( 10.223 0.000 0.000) 10.223 5.723 ( -6.701 0.000 0.000) 6.701 ======================= Grid point 263 (51/60) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 7.824 7.824 0.000) 11.065 0.780 ( 8.859 8.859 0.000) 12.529 1.178 ( -4.368 -4.368 0.000) 6.177 1.433 ( -0.127 -0.127 0.000) 0.180 1.552 ( 4.251 4.251 0.000) 6.012 1.763 ( 2.102 2.102 0.000) 2.973 1.774 ( 1.963 1.963 0.000) 2.776 1.836 ( 3.108 3.108 0.000) 4.396 2.133 ( -2.263 -2.263 0.000) 3.200 2.189 ( 0.424 0.424 0.000) 0.599 3.088 ( 0.923 0.923 0.000) 1.305 3.436 ( -5.357 -5.357 0.000) 7.576 3.945 ( 2.274 2.274 0.000) 3.216 4.533 ( -0.418 -0.418 0.000) 0.591 4.940 ( 14.609 14.609 0.000) 20.661 5.154 ( -5.405 -5.405 0.000) 7.644 5.549 ( -7.789 -7.789 0.000) 11.016 5.895 ( 6.781 6.781 0.000) 9.590 ======================= Grid point 265 (52/60) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 9.050 5.794 0.000) 10.746 0.981 ( 8.781 3.464 0.000) 9.440 1.109 ( -1.483 -2.684 -0.000) 3.067 1.461 ( 2.488 -2.219 0.000) 3.334 1.639 ( 3.997 3.420 0.000) 5.260 1.740 ( -2.403 7.181 0.000) 7.572 1.842 ( 4.205 3.374 0.000) 5.391 1.954 ( 6.066 -1.043 0.000) 6.155 2.073 ( -3.587 -2.883 0.000) 4.602 2.192 ( -0.033 1.886 0.000) 1.886 3.122 ( 2.310 0.873 0.000) 2.469 3.332 ( -4.027 -2.570 0.000) 4.777 4.025 ( 5.342 -0.095 0.000) 5.343 4.582 ( 4.684 -7.020 0.000) 8.439 4.998 ( -9.199 -2.729 0.000) 9.595 5.250 ( 14.623 15.483 0.000) 21.297 5.392 ( -7.429 -14.230 0.000) 16.052 6.004 ( 3.433 10.496 0.000) 11.043 ======================= Grid point 267 (53/60) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 7.039 2.344 0.000) 7.419 1.121 ( 2.194 -1.983 0.000) 2.957 1.138 ( 7.254 3.035 -0.000) 7.863 1.506 ( 0.497 -1.303 0.000) 1.395 1.685 ( 0.317 0.982 0.000) 1.032 1.736 ( 3.418 6.256 0.000) 7.128 1.912 ( 1.567 3.572 0.000) 3.901 1.983 ( -5.018 -3.641 0.000) 6.200 2.066 ( 4.660 0.882 0.000) 4.743 2.192 ( 0.126 2.939 0.000) 2.942 3.176 ( 2.624 0.208 0.000) 2.632 3.275 ( -1.661 -1.969 0.000) 2.576 4.163 ( 7.897 -1.766 0.000) 8.092 4.710 ( 7.306 -11.996 0.000) 14.046 4.787 ( -10.715 -2.067 0.000) 10.913 5.232 ( -8.044 -17.181 0.000) 18.971 5.538 ( 12.939 16.020 0.000) 20.593 6.028 ( -1.217 13.166 0.000) 13.223 ======================= Grid point 269 (54/60) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 2.018 -0.518 0.000) 2.083 1.168 ( 1.486 -1.684 -0.000) 2.246 1.303 ( 7.914 3.565 0.000) 8.680 1.447 ( -5.546 2.636 0.000) 6.140 1.745 ( 5.022 -2.111 0.000) 5.448 1.819 ( 4.224 3.661 0.000) 5.590 1.863 ( -5.772 -2.272 0.000) 6.203 1.899 ( -3.040 2.062 0.000) 3.673 2.148 ( 3.116 2.534 0.000) 4.017 2.189 ( -0.831 3.190 0.000) 3.297 3.223 ( 1.753 -0.665 0.000) 1.875 3.250 ( -1.007 -1.463 0.000) 1.776 4.348 ( 9.738 -2.369 0.000) 10.022 4.562 ( -10.716 -2.264 0.000) 10.953 4.877 ( 8.526 -15.614 0.000) 17.790 5.058 ( -8.689 -17.461 0.000) 19.503 5.781 ( 10.172 15.900 0.000) 18.875 5.952 ( -6.096 14.952 0.000) 16.147 ======================= Grid point 283 (55/60) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 6.395 6.395 0.000) 9.044 1.076 ( -0.047 -0.047 0.000) 0.066 1.084 ( 5.800 5.800 -0.000) 8.202 1.445 ( 0.675 0.675 0.000) 0.954 1.679 ( 0.553 0.553 0.000) 0.782 1.892 ( 3.930 3.930 0.000) 5.557 1.931 ( 4.297 4.297 0.000) 6.076 1.953 ( 3.735 3.735 -0.000) 5.281 2.004 ( -3.613 -3.613 0.000) 5.109 2.224 ( 1.210 1.210 0.000) 1.711 3.148 ( 1.574 1.574 0.000) 2.225 3.269 ( -2.947 -2.947 0.000) 4.167 4.038 ( 1.730 1.730 0.000) 2.447 4.497 ( -1.261 -1.261 0.000) 1.784 4.908 ( -6.191 -6.191 0.000) 8.756 5.098 ( -13.329 -13.329 0.000) 18.850 5.576 ( 15.208 15.208 0.000) 21.507 6.187 ( 6.655 6.655 0.000) 9.411 ======================= Grid point 285 (56/60) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 2.688 0.905 0.000) 2.836 1.144 ( 3.983 4.240 -0.000) 5.818 1.211 ( 6.813 3.443 0.000) 7.634 1.476 ( 1.657 -1.047 0.000) 1.960 1.667 ( -1.242 -2.202 0.000) 2.528 1.892 ( -5.624 -4.942 -0.000) 7.487 1.915 ( 1.095 9.260 0.000) 9.325 2.015 ( 1.686 5.658 0.000) 5.904 2.092 ( 6.735 1.671 0.000) 6.939 2.247 ( 1.036 2.174 0.000) 2.408 3.182 ( 1.490 0.323 0.000) 1.525 3.224 ( -1.249 -2.515 0.000) 2.808 4.108 ( 5.211 -3.261 0.000) 6.147 4.516 ( 2.706 -6.043 0.000) 6.621 4.720 ( -11.618 -4.811 0.000) 12.574 4.873 ( -8.295 -16.300 0.000) 18.290 5.869 ( 12.771 15.065 0.000) 19.749 6.271 ( 1.306 9.578 0.000) 9.667 ======================= Grid point 287 (57/60) ======================= q-point: ( 0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 2.260 1.477 0.000) 2.699 1.186 ( 0.362 2.557 -0.000) 2.582 1.358 ( 6.767 1.578 0.000) 6.948 1.469 ( -3.194 -0.229 0.000) 3.202 1.672 ( 2.747 -4.477 0.000) 5.253 1.769 ( -5.823 -5.506 0.000) 8.014 1.955 ( 2.587 8.319 0.000) 8.712 2.008 ( -2.004 6.837 0.000) 7.125 2.207 ( 4.100 2.916 0.000) 5.031 2.256 ( -0.664 2.988 0.000) 3.061 3.205 ( 0.657 -0.974 0.000) 1.175 3.212 ( -0.205 -1.972 0.000) 1.982 4.256 ( 8.907 -6.900 0.000) 11.267 4.471 ( -11.542 -7.557 0.000) 13.797 4.598 ( 5.091 -9.674 0.000) 10.932 4.721 ( -6.597 -12.852 0.000) 14.446 6.099 ( 9.117 13.958 0.000) 16.672 6.240 ( -4.263 12.052 0.000) 12.784 ======================= Grid point 303 (58/60) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 3.154 3.154 0.000) 4.460 1.238 ( 3.702 3.702 0.000) 5.236 1.273 ( 3.230 3.230 0.000) 4.568 1.468 ( 0.145 0.145 0.000) 0.205 1.606 ( -3.220 -3.220 0.000) 4.554 1.773 ( -6.394 -6.394 0.000) 9.043 2.069 ( 4.333 4.333 0.000) 6.127 2.121 ( 3.653 3.653 0.000) 5.166 2.155 ( 5.293 5.293 0.000) 7.485 2.285 ( 1.710 1.710 0.000) 2.419 3.184 ( -1.124 -1.124 0.000) 1.590 3.187 ( 0.126 0.126 0.000) 0.178 4.055 ( -1.063 -1.063 0.000) 1.503 4.453 ( -0.462 -0.462 0.000) 0.653 4.507 ( -14.020 -14.020 0.000) 19.827 4.657 ( -5.537 -5.537 0.000) 7.830 6.149 ( 11.646 11.646 0.000) 16.470 6.415 ( 4.100 4.100 0.000) 5.798 ======================= Grid point 305 (59/60) ======================= q-point: ( 0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 2.847 3.522 0.000) 4.529 1.259 ( -0.742 4.145 0.000) 4.211 1.371 ( 5.060 -0.158 0.000) 5.062 1.456 ( -2.426 -0.650 0.000) 2.512 1.568 ( 0.857 -5.375 0.000) 5.443 1.643 ( -5.573 -6.396 0.000) 8.483 2.124 ( 1.862 7.001 0.000) 7.244 2.151 ( -0.431 6.066 0.000) 6.082 2.268 ( 4.235 3.165 0.000) 5.287 2.311 ( 0.095 2.365 0.000) 2.367 3.177 ( 0.254 -1.211 0.000) 1.238 3.185 ( -0.336 -0.872 0.000) 0.935 4.088 ( 4.573 -7.661 0.000) 8.922 4.246 ( -10.416 -11.930 0.000) 15.837 4.479 ( 2.639 -2.780 0.000) 3.833 4.554 ( -4.443 -4.710 0.000) 6.474 6.346 ( 7.119 9.598 0.000) 11.950 6.439 ( -1.733 6.950 0.000) 7.163 ======================= Grid point 323 (60/60) ======================= q-point: ( 0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 3.360 3.360 0.000) 4.752 1.336 ( 1.106 1.106 0.000) 1.564 1.370 ( 1.983 1.983 0.000) 2.804 1.456 ( -0.430 -0.430 0.000) 0.608 1.458 ( -3.495 -3.495 0.000) 4.942 1.519 ( -4.921 -4.921 -0.000) 6.959 2.221 ( 2.362 2.362 0.000) 3.340 2.231 ( 1.461 1.461 0.000) 2.067 2.336 ( 2.666 2.666 0.000) 3.770 2.352 ( 1.119 1.119 0.000) 1.583 3.164 ( -0.083 -0.083 0.000) 0.118 3.170 ( -0.562 -0.562 0.000) 0.794 3.987 ( -1.356 -1.356 0.000) 1.917 4.044 ( -6.687 -6.687 0.000) 9.457 4.455 ( 0.225 0.225 0.000) 0.318 4.483 ( -2.387 -2.387 0.000) 3.376 6.492 ( 4.373 4.373 0.000) 6.185 6.525 ( 1.264 1.264 0.000) 1.788 =================== 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 3/8748 10.0 145.708 145.708 115.248 -0.000 -0.000 0.000 3/8748 20.0 23.981 23.981 19.315 -0.000 -0.000 0.000 3/8748 30.0 11.958 11.958 9.095 -0.000 -0.000 0.000 3/8748 40.0 8.012 8.012 5.862 -0.000 -0.000 0.000 3/8748 50.0 6.157 6.157 4.332 -0.000 -0.000 0.000 3/8748 60.0 5.106 5.106 3.445 -0.000 -0.000 0.000 3/8748 70.0 4.423 4.423 2.867 -0.000 -0.000 0.000 3/8748 80.0 3.934 3.934 2.459 -0.000 -0.000 0.000 3/8748 90.0 3.558 3.558 2.156 -0.000 -0.000 0.000 3/8748 100.0 3.256 3.256 1.920 -0.000 -0.000 0.000 3/8748 110.0 3.005 3.005 1.733 -0.000 -0.000 0.000 3/8748 120.0 2.791 2.791 1.579 -0.000 -0.000 0.000 3/8748 130.0 2.606 2.606 1.451 -0.000 -0.000 0.000 3/8748 140.0 2.444 2.444 1.342 -0.000 -0.000 0.000 3/8748 150.0 2.301 2.301 1.249 -0.000 -0.000 0.000 3/8748 160.0 2.174 2.174 1.168 -0.000 -0.000 0.000 3/8748 170.0 2.060 2.060 1.098 -0.000 -0.000 0.000 3/8748 180.0 1.957 1.957 1.035 -0.000 -0.000 0.000 3/8748 190.0 1.864 1.864 0.979 -0.000 -0.000 0.000 3/8748 200.0 1.779 1.779 0.929 -0.000 -0.000 0.000 3/8748 210.0 1.701 1.701 0.884 -0.000 -0.000 0.000 3/8748 220.0 1.630 1.630 0.843 -0.000 -0.000 0.000 3/8748 230.0 1.564 1.564 0.806 -0.000 -0.000 0.000 3/8748 240.0 1.504 1.504 0.772 -0.000 -0.000 0.000 3/8748 250.0 1.447 1.447 0.740 -0.000 -0.000 0.000 3/8748 260.0 1.395 1.395 0.711 -0.000 -0.000 0.000 3/8748 270.0 1.347 1.347 0.685 -0.000 -0.000 0.000 3/8748 280.0 1.301 1.301 0.660 -0.000 -0.000 0.000 3/8748 290.0 1.259 1.259 0.637 -0.000 -0.000 0.000 3/8748 300.0 1.219 1.219 0.616 -0.000 -0.000 0.000 3/8748 310.0 1.182 1.182 0.596 -0.000 -0.000 0.000 3/8748 320.0 1.146 1.146 0.577 -0.000 -0.000 0.000 3/8748 330.0 1.113 1.113 0.559 -0.000 -0.000 0.000 3/8748 340.0 1.082 1.082 0.543 -0.000 -0.000 0.000 3/8748 350.0 1.052 1.052 0.527 -0.000 -0.000 0.000 3/8748 360.0 1.024 1.024 0.512 -0.000 -0.000 0.000 3/8748 370.0 0.997 0.997 0.498 -0.000 -0.000 0.000 3/8748 380.0 0.972 0.972 0.485 -0.000 -0.000 0.000 3/8748 390.0 0.948 0.948 0.473 -0.000 -0.000 0.000 3/8748 400.0 0.925 0.925 0.461 -0.000 -0.000 0.000 3/8748 410.0 0.903 0.903 0.450 -0.000 -0.000 0.000 3/8748 420.0 0.883 0.883 0.439 -0.000 -0.000 0.000 3/8748 430.0 0.863 0.863 0.429 -0.000 -0.000 0.000 3/8748 440.0 0.844 0.844 0.419 -0.000 -0.000 0.000 3/8748 450.0 0.825 0.825 0.409 -0.000 -0.000 0.000 3/8748 460.0 0.808 0.808 0.401 -0.000 -0.000 0.000 3/8748 470.0 0.791 0.791 0.392 -0.000 -0.000 0.000 3/8748 480.0 0.775 0.775 0.384 -0.000 -0.000 0.000 3/8748 490.0 0.760 0.760 0.376 -0.000 -0.000 0.000 3/8748 500.0 0.745 0.745 0.368 -0.000 -0.000 0.000 3/8748 510.0 0.731 0.731 0.361 -0.000 -0.000 0.000 3/8748 520.0 0.717 0.717 0.354 -0.000 -0.000 0.000 3/8748 530.0 0.704 0.704 0.347 -0.000 -0.000 0.000 3/8748 540.0 0.691 0.691 0.341 -0.000 -0.000 0.000 3/8748 550.0 0.679 0.679 0.335 -0.000 -0.000 0.000 3/8748 560.0 0.667 0.667 0.329 -0.000 -0.000 0.000 3/8748 570.0 0.655 0.655 0.323 -0.000 -0.000 0.000 3/8748 580.0 0.644 0.644 0.317 -0.000 -0.000 0.000 3/8748 590.0 0.634 0.634 0.312 -0.000 -0.000 0.000 3/8748 600.0 0.623 0.623 0.307 -0.000 -0.000 0.000 3/8748 610.0 0.613 0.613 0.302 -0.000 -0.000 0.000 3/8748 620.0 0.604 0.604 0.297 -0.000 -0.000 0.000 3/8748 630.0 0.594 0.594 0.292 -0.000 -0.000 0.000 3/8748 640.0 0.585 0.585 0.288 -0.000 -0.000 0.000 3/8748 650.0 0.576 0.576 0.283 -0.000 -0.000 0.000 3/8748 660.0 0.568 0.568 0.279 -0.000 -0.000 0.000 3/8748 670.0 0.559 0.559 0.275 -0.000 -0.000 0.000 3/8748 680.0 0.551 0.551 0.271 -0.000 -0.000 0.000 3/8748 690.0 0.543 0.543 0.267 -0.000 -0.000 0.000 3/8748 700.0 0.536 0.536 0.263 -0.000 -0.000 0.000 3/8748 710.0 0.528 0.528 0.259 -0.000 -0.000 0.000 3/8748 720.0 0.521 0.521 0.256 -0.000 -0.000 0.000 3/8748 730.0 0.514 0.514 0.252 -0.000 -0.000 0.000 3/8748 740.0 0.507 0.507 0.249 -0.000 -0.000 0.000 3/8748 750.0 0.501 0.501 0.245 -0.000 -0.000 0.000 3/8748 760.0 0.494 0.494 0.242 -0.000 -0.000 0.000 3/8748 770.0 0.488 0.488 0.239 -0.000 -0.000 0.000 3/8748 780.0 0.482 0.482 0.236 -0.000 -0.000 0.000 3/8748 790.0 0.476 0.476 0.233 -0.000 -0.000 0.000 3/8748 800.0 0.470 0.470 0.230 -0.000 -0.000 0.000 3/8748 810.0 0.464 0.464 0.227 -0.000 -0.000 0.000 3/8748 820.0 0.458 0.458 0.224 -0.000 -0.000 0.000 3/8748 830.0 0.453 0.453 0.222 -0.000 -0.000 0.000 3/8748 840.0 0.448 0.448 0.219 -0.000 -0.000 0.000 3/8748 850.0 0.442 0.442 0.217 -0.000 -0.000 0.000 3/8748 860.0 0.437 0.437 0.214 -0.000 -0.000 0.000 3/8748 870.0 0.432 0.432 0.212 -0.000 -0.000 0.000 3/8748 880.0 0.427 0.427 0.209 -0.000 -0.000 0.000 3/8748 890.0 0.423 0.423 0.207 -0.000 -0.000 0.000 3/8748 900.0 0.418 0.418 0.204 -0.000 -0.000 0.000 3/8748 910.0 0.414 0.414 0.202 -0.000 -0.000 0.000 3/8748 920.0 0.409 0.409 0.200 -0.000 -0.000 0.000 3/8748 930.0 0.405 0.405 0.198 -0.000 -0.000 0.000 3/8748 940.0 0.400 0.400 0.196 -0.000 -0.000 0.000 3/8748 950.0 0.396 0.396 0.194 -0.000 -0.000 0.000 3/8748 960.0 0.392 0.392 0.192 -0.000 -0.000 0.000 3/8748 970.0 0.388 0.388 0.190 -0.000 -0.000 0.000 3/8748 980.0 0.384 0.384 0.188 -0.000 -0.000 0.000 3/8748 990.0 0.380 0.380 0.186 -0.000 -0.000 0.000 3/8748 1000.0 0.377 0.377 0.184 -0.000 -0.000 0.000 3/8748 Thermal conductivity related properties were written into "kappa-m996.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:00:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|