----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:03:04]------------------------- 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: P6_3/mmc (194) Number of symmetry operations in supercell: 432 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.583031821620823 0.000000000000000 0.000000000000000 b -2.791515910810412 4.835047387660543 0.000000000000000 c 0.000000000000000 0.000000000000000 12.007205590000000 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 *3 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 4 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 *5 Te 0.33333333333333 0.66666666666667 0.63281806423552 127.600 6 Te 0.66666666666667 0.33333333333333 0.13281806423552 127.600 7 Te 0.66666666666667 0.33333333333333 0.36718193576448 127.600 8 Te 0.33333333333333 0.66666666666667 0.86718193576448 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.583031821620823 0.000000000000000 0.000000000000000 b -2.791515910810412 4.835047387660543 0.000000000000000 c 0.000000000000000 0.000000000000000 12.007205590000000 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 2 *3 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 3 4 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 4 *5 Te 0.33333333333333 0.66666666666667 0.63281806423552 127.600 > 5 6 Te 0.66666666666667 0.33333333333333 0.13281806423552 127.600 > 6 7 Te 0.66666666666667 0.33333333333333 0.36718193576448 127.600 > 7 8 Te 0.33333333333333 0.66666666666667 0.86718193576448 127.600 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.749095464862471 0.000000000000000 0.000000000000000 b -8.374547732431235 14.505142162981629 0.000000000000000 c 0.000000000000000 0.000000000000000 24.014411180000000 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.33333333333333 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.66666666666667 0.00000000000000 0.00000000000000 39.098 > 1 4 K 0.00000000000000 0.33333333333333 0.00000000000000 39.098 > 1 5 K 0.33333333333333 0.33333333333333 0.00000000000000 39.098 > 1 6 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 1 7 K 0.00000000000000 0.66666666666667 0.00000000000000 39.098 > 1 8 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 1 9 K 0.66666666666667 0.66666666666667 0.00000000000000 39.098 > 1 10 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 11 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 12 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 13 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 14 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 15 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 16 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 17 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 18 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 2 20 K 0.33333333333333 0.00000000000000 0.25000000000000 39.098 > 2 21 K 0.66666666666667 0.00000000000000 0.25000000000000 39.098 > 2 22 K 0.00000000000000 0.33333333333333 0.25000000000000 39.098 > 2 23 K 0.33333333333333 0.33333333333333 0.25000000000000 39.098 > 2 24 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 2 25 K 0.00000000000000 0.66666666666667 0.25000000000000 39.098 > 2 26 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 2 27 K 0.66666666666667 0.66666666666667 0.25000000000000 39.098 > 2 28 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 29 K 0.33333333333333 0.00000000000000 0.75000000000000 39.098 > 2 30 K 0.66666666666667 0.00000000000000 0.75000000000000 39.098 > 2 31 K 0.00000000000000 0.33333333333333 0.75000000000000 39.098 > 2 32 K 0.33333333333333 0.33333333333333 0.75000000000000 39.098 > 2 33 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 2 34 K 0.00000000000000 0.66666666666667 0.75000000000000 39.098 > 2 35 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 2 36 K 0.66666666666667 0.66666666666667 0.75000000000000 39.098 > 2 *37 K 0.11111111111111 0.22222222222222 0.12500000000000 39.098 > 3 38 K 0.44444444444444 0.22222222222222 0.12500000000000 39.098 > 3 39 K 0.77777777777778 0.22222222222222 0.12500000000000 39.098 > 3 40 K 0.11111111111111 0.55555555555556 0.12500000000000 39.098 > 3 41 K 0.44444444444444 0.55555555555556 0.12500000000000 39.098 > 3 42 K 0.77777777777778 0.55555555555556 0.12500000000000 39.098 > 3 43 K 0.11111111111111 0.88888888888889 0.12500000000000 39.098 > 3 44 K 0.44444444444444 0.88888888888889 0.12500000000000 39.098 > 3 45 K 0.77777777777778 0.88888888888889 0.12500000000000 39.098 > 3 46 K 0.11111111111111 0.22222222222222 0.62500000000000 39.098 > 3 47 K 0.44444444444444 0.22222222222222 0.62500000000000 39.098 > 3 48 K 0.77777777777778 0.22222222222222 0.62500000000000 39.098 > 3 49 K 0.11111111111111 0.55555555555556 0.62500000000000 39.098 > 3 50 K 0.44444444444444 0.55555555555556 0.62500000000000 39.098 > 3 51 K 0.77777777777778 0.55555555555556 0.62500000000000 39.098 > 3 52 K 0.11111111111111 0.88888888888889 0.62500000000000 39.098 > 3 53 K 0.44444444444444 0.88888888888889 0.62500000000000 39.098 > 3 54 K 0.77777777777778 0.88888888888889 0.62500000000000 39.098 > 3 55 K 0.22222222222222 0.11111111111111 0.37500000000000 39.098 > 4 56 K 0.55555555555556 0.11111111111111 0.37500000000000 39.098 > 4 57 K 0.88888888888889 0.11111111111111 0.37500000000000 39.098 > 4 58 K 0.22222222222222 0.44444444444444 0.37500000000000 39.098 > 4 59 K 0.55555555555556 0.44444444444444 0.37500000000000 39.098 > 4 60 K 0.88888888888889 0.44444444444444 0.37500000000000 39.098 > 4 61 K 0.22222222222222 0.77777777777778 0.37500000000000 39.098 > 4 62 K 0.55555555555556 0.77777777777778 0.37500000000000 39.098 > 4 63 K 0.88888888888889 0.77777777777778 0.37500000000000 39.098 > 4 64 K 0.22222222222222 0.11111111111111 0.87500000000000 39.098 > 4 65 K 0.55555555555556 0.11111111111111 0.87500000000000 39.098 > 4 66 K 0.88888888888889 0.11111111111111 0.87500000000000 39.098 > 4 67 K 0.22222222222222 0.44444444444444 0.87500000000000 39.098 > 4 68 K 0.55555555555556 0.44444444444444 0.87500000000000 39.098 > 4 69 K 0.88888888888889 0.44444444444444 0.87500000000000 39.098 > 4 70 K 0.22222222222222 0.77777777777778 0.87500000000000 39.098 > 4 71 K 0.55555555555556 0.77777777777778 0.87500000000000 39.098 > 4 72 K 0.88888888888889 0.77777777777778 0.87500000000000 39.098 > 4 *73 Te 0.11111111111111 0.22222222222222 0.31640903211776 127.600 > 5 74 Te 0.44444444444444 0.22222222222222 0.31640903211776 127.600 > 5 75 Te 0.77777777777778 0.22222222222222 0.31640903211776 127.600 > 5 76 Te 0.11111111111111 0.55555555555556 0.31640903211776 127.600 > 5 77 Te 0.44444444444444 0.55555555555556 0.31640903211776 127.600 > 5 78 Te 0.77777777777778 0.55555555555556 0.31640903211776 127.600 > 5 79 Te 0.11111111111111 0.88888888888889 0.31640903211776 127.600 > 5 80 Te 0.44444444444444 0.88888888888889 0.31640903211776 127.600 > 5 81 Te 0.77777777777778 0.88888888888889 0.31640903211776 127.600 > 5 82 Te 0.11111111111111 0.22222222222222 0.81640903211776 127.600 > 5 83 Te 0.44444444444444 0.22222222222222 0.81640903211776 127.600 > 5 84 Te 0.77777777777778 0.22222222222222 0.81640903211776 127.600 > 5 85 Te 0.11111111111111 0.55555555555556 0.81640903211776 127.600 > 5 86 Te 0.44444444444444 0.55555555555556 0.81640903211776 127.600 > 5 87 Te 0.77777777777778 0.55555555555556 0.81640903211776 127.600 > 5 88 Te 0.11111111111111 0.88888888888889 0.81640903211776 127.600 > 5 89 Te 0.44444444444444 0.88888888888889 0.81640903211776 127.600 > 5 90 Te 0.77777777777778 0.88888888888889 0.81640903211776 127.600 > 5 91 Te 0.22222222222222 0.11111111111111 0.06640903211776 127.600 > 6 92 Te 0.55555555555556 0.11111111111111 0.06640903211776 127.600 > 6 93 Te 0.88888888888889 0.11111111111111 0.06640903211776 127.600 > 6 94 Te 0.22222222222222 0.44444444444444 0.06640903211776 127.600 > 6 95 Te 0.55555555555556 0.44444444444444 0.06640903211776 127.600 > 6 96 Te 0.88888888888889 0.44444444444444 0.06640903211776 127.600 > 6 97 Te 0.22222222222222 0.77777777777778 0.06640903211776 127.600 > 6 98 Te 0.55555555555556 0.77777777777778 0.06640903211776 127.600 > 6 99 Te 0.88888888888889 0.77777777777778 0.06640903211776 127.600 > 6 100 Te 0.22222222222222 0.11111111111111 0.56640903211776 127.600 > 6 101 Te 0.55555555555556 0.11111111111111 0.56640903211776 127.600 > 6 102 Te 0.88888888888889 0.11111111111111 0.56640903211776 127.600 > 6 103 Te 0.22222222222222 0.44444444444444 0.56640903211776 127.600 > 6 104 Te 0.55555555555556 0.44444444444444 0.56640903211776 127.600 > 6 105 Te 0.88888888888889 0.44444444444444 0.56640903211776 127.600 > 6 106 Te 0.22222222222222 0.77777777777778 0.56640903211776 127.600 > 6 107 Te 0.55555555555556 0.77777777777778 0.56640903211776 127.600 > 6 108 Te 0.88888888888889 0.77777777777778 0.56640903211776 127.600 > 6 109 Te 0.22222222222222 0.11111111111111 0.18359096788224 127.600 > 7 110 Te 0.55555555555556 0.11111111111111 0.18359096788224 127.600 > 7 111 Te 0.88888888888889 0.11111111111111 0.18359096788224 127.600 > 7 112 Te 0.22222222222222 0.44444444444444 0.18359096788224 127.600 > 7 113 Te 0.55555555555556 0.44444444444444 0.18359096788224 127.600 > 7 114 Te 0.88888888888889 0.44444444444444 0.18359096788224 127.600 > 7 115 Te 0.22222222222222 0.77777777777778 0.18359096788224 127.600 > 7 116 Te 0.55555555555556 0.77777777777778 0.18359096788224 127.600 > 7 117 Te 0.88888888888889 0.77777777777778 0.18359096788224 127.600 > 7 118 Te 0.22222222222222 0.11111111111111 0.68359096788224 127.600 > 7 119 Te 0.55555555555556 0.11111111111111 0.68359096788224 127.600 > 7 120 Te 0.88888888888889 0.11111111111111 0.68359096788224 127.600 > 7 121 Te 0.22222222222222 0.44444444444444 0.68359096788224 127.600 > 7 122 Te 0.55555555555556 0.44444444444444 0.68359096788224 127.600 > 7 123 Te 0.88888888888889 0.44444444444444 0.68359096788224 127.600 > 7 124 Te 0.22222222222222 0.77777777777778 0.68359096788224 127.600 > 7 125 Te 0.55555555555556 0.77777777777778 0.68359096788224 127.600 > 7 126 Te 0.88888888888889 0.77777777777778 0.68359096788224 127.600 > 7 127 Te 0.11111111111111 0.22222222222222 0.43359096788224 127.600 > 8 128 Te 0.44444444444444 0.22222222222222 0.43359096788224 127.600 > 8 129 Te 0.77777777777778 0.22222222222222 0.43359096788224 127.600 > 8 130 Te 0.11111111111111 0.55555555555556 0.43359096788224 127.600 > 8 131 Te 0.44444444444444 0.55555555555556 0.43359096788224 127.600 > 8 132 Te 0.77777777777778 0.55555555555556 0.43359096788224 127.600 > 8 133 Te 0.11111111111111 0.88888888888889 0.43359096788224 127.600 > 8 134 Te 0.44444444444444 0.88888888888889 0.43359096788224 127.600 > 8 135 Te 0.77777777777778 0.88888888888889 0.43359096788224 127.600 > 8 136 Te 0.11111111111111 0.22222222222222 0.93359096788224 127.600 > 8 137 Te 0.44444444444444 0.22222222222222 0.93359096788224 127.600 > 8 138 Te 0.77777777777778 0.22222222222222 0.93359096788224 127.600 > 8 139 Te 0.11111111111111 0.55555555555556 0.93359096788224 127.600 > 8 140 Te 0.44444444444444 0.55555555555556 0.93359096788224 127.600 > 8 141 Te 0.77777777777778 0.55555555555556 0.93359096788224 127.600 > 8 142 Te 0.11111111111111 0.88888888888889 0.93359096788224 127.600 > 8 143 Te 0.44444444444444 0.88888888888889 0.93359096788224 127.600 > 8 144 Te 0.77777777777778 0.88888888888889 0.93359096788224 127.600 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0222870 -0.0000000 0.0000000 0.0000000 6.0222870 0.0000000 0.0000000 0.0000000 7.7059886 -------------------------- Born effective charges -------------------------- 1 K 1.2057872 -0.0000000 0.0000000 0.0000000 1.2057872 0.0000000 0.0000000 0.0000000 1.0941057 2 K 1.2057872 -0.0000000 0.0000000 0.0000000 1.2057872 0.0000000 0.0000000 0.0000000 1.0941057 3 K 1.0033707 0.0000000 0.0000000 0.0000000 1.0033707 0.0000000 0.0000000 0.0000000 1.0667804 4 K 1.0033707 0.0000000 0.0000000 0.0000000 1.0033707 0.0000000 0.0000000 0.0000000 1.0667804 5 Te -1.1045789 -0.0000000 0.0000000 0.0000000 -1.1045789 0.0000000 0.0000000 0.0000000 -1.0804431 6 Te -1.1045789 -0.0000000 0.0000000 0.0000000 -1.1045789 0.0000000 0.0000000 0.0000000 -1.0804431 7 Te -1.1045789 -0.0000000 0.0000000 0.0000000 -1.1045789 0.0000000 0.0000000 0.0000000 -1.0804431 8 Te -1.1045789 -0.0000000 0.0000000 0.0000000 -1.1045789 0.0000000 0.0000000 0.0000000 -1.0804431 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 283 Number of blocks in projector: 260 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 129 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 83 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 71 Use standard eigh solver. Tree of FC basis block matrices: - (283, 277), data: False |-- (71, 68), data: True |-- (83, 83), data: True |-- (129, 126), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.021 Solver_block: 80 / 80 - Time: 0.222 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.244 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 283 Number of blocks in projector: 260 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 129 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 83 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 71 Use standard eigh solver. Tree of FC basis block matrices: - (283, 277), data: False |-- (71, 68), data: True |-- (83, 83), data: True |-- (129, 126), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:03:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:03:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.583031821620823 0.000000000000000 0.000000000000000 b -2.791515910810412 4.835047387660543 0.000000000000000 c 0.000000000000000 0.000000000000000 12.007205590000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 3 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 4 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 5 Te 0.33333333333333 0.66666666666667 0.63281806423552 127.600 6 Te 0.66666666666667 0.33333333333333 0.13281806423552 127.600 7 Te 0.66666666666667 0.33333333333333 0.36718193576448 127.600 8 Te 0.33333333333333 0.66666666666667 0.86718193576448 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.749095464862471 0.000000000000000 0.000000000000000 b -8.374547732431235 14.505142162981629 0.000000000000000 c 0.000000000000000 0.000000000000000 24.014411180000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.33333333333333 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.66666666666667 0.00000000000000 0.00000000000000 39.098 > 1 4 K 0.00000000000000 0.33333333333333 0.00000000000000 39.098 > 1 5 K 0.33333333333333 0.33333333333333 0.00000000000000 39.098 > 1 6 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 1 7 K 0.00000000000000 0.66666666666667 0.00000000000000 39.098 > 1 8 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 1 9 K 0.66666666666667 0.66666666666667 0.00000000000000 39.098 > 1 10 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 11 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 12 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 13 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 14 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 15 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 16 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 17 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 18 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 19 20 K 0.33333333333333 0.00000000000000 0.25000000000000 39.098 > 19 21 K 0.66666666666667 0.00000000000000 0.25000000000000 39.098 > 19 22 K 0.00000000000000 0.33333333333333 0.25000000000000 39.098 > 19 23 K 0.33333333333333 0.33333333333333 0.25000000000000 39.098 > 19 24 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 19 25 K 0.00000000000000 0.66666666666667 0.25000000000000 39.098 > 19 26 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 19 27 K 0.66666666666667 0.66666666666667 0.25000000000000 39.098 > 19 28 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 19 29 K 0.33333333333333 0.00000000000000 0.75000000000000 39.098 > 19 30 K 0.66666666666667 0.00000000000000 0.75000000000000 39.098 > 19 31 K 0.00000000000000 0.33333333333333 0.75000000000000 39.098 > 19 32 K 0.33333333333333 0.33333333333333 0.75000000000000 39.098 > 19 33 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 19 34 K 0.00000000000000 0.66666666666667 0.75000000000000 39.098 > 19 35 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 19 36 K 0.66666666666667 0.66666666666667 0.75000000000000 39.098 > 19 37 K 0.11111111111111 0.22222222222222 0.12500000000000 39.098 > 37 38 K 0.44444444444444 0.22222222222222 0.12500000000000 39.098 > 37 39 K 0.77777777777778 0.22222222222222 0.12500000000000 39.098 > 37 40 K 0.11111111111111 0.55555555555556 0.12500000000000 39.098 > 37 41 K 0.44444444444444 0.55555555555556 0.12500000000000 39.098 > 37 42 K 0.77777777777778 0.55555555555556 0.12500000000000 39.098 > 37 43 K 0.11111111111111 0.88888888888889 0.12500000000000 39.098 > 37 44 K 0.44444444444444 0.88888888888889 0.12500000000000 39.098 > 37 45 K 0.77777777777778 0.88888888888889 0.12500000000000 39.098 > 37 46 K 0.11111111111111 0.22222222222222 0.62500000000000 39.098 > 37 47 K 0.44444444444444 0.22222222222222 0.62500000000000 39.098 > 37 48 K 0.77777777777778 0.22222222222222 0.62500000000000 39.098 > 37 49 K 0.11111111111111 0.55555555555556 0.62500000000000 39.098 > 37 50 K 0.44444444444444 0.55555555555556 0.62500000000000 39.098 > 37 51 K 0.77777777777778 0.55555555555556 0.62500000000000 39.098 > 37 52 K 0.11111111111111 0.88888888888889 0.62500000000000 39.098 > 37 53 K 0.44444444444444 0.88888888888889 0.62500000000000 39.098 > 37 54 K 0.77777777777778 0.88888888888889 0.62500000000000 39.098 > 37 55 K 0.22222222222222 0.11111111111111 0.37500000000000 39.098 > 55 56 K 0.55555555555556 0.11111111111111 0.37500000000000 39.098 > 55 57 K 0.88888888888889 0.11111111111111 0.37500000000000 39.098 > 55 58 K 0.22222222222222 0.44444444444444 0.37500000000000 39.098 > 55 59 K 0.55555555555556 0.44444444444444 0.37500000000000 39.098 > 55 60 K 0.88888888888889 0.44444444444444 0.37500000000000 39.098 > 55 61 K 0.22222222222222 0.77777777777778 0.37500000000000 39.098 > 55 62 K 0.55555555555556 0.77777777777778 0.37500000000000 39.098 > 55 63 K 0.88888888888889 0.77777777777778 0.37500000000000 39.098 > 55 64 K 0.22222222222222 0.11111111111111 0.87500000000000 39.098 > 55 65 K 0.55555555555556 0.11111111111111 0.87500000000000 39.098 > 55 66 K 0.88888888888889 0.11111111111111 0.87500000000000 39.098 > 55 67 K 0.22222222222222 0.44444444444444 0.87500000000000 39.098 > 55 68 K 0.55555555555556 0.44444444444444 0.87500000000000 39.098 > 55 69 K 0.88888888888889 0.44444444444444 0.87500000000000 39.098 > 55 70 K 0.22222222222222 0.77777777777778 0.87500000000000 39.098 > 55 71 K 0.55555555555556 0.77777777777778 0.87500000000000 39.098 > 55 72 K 0.88888888888889 0.77777777777778 0.87500000000000 39.098 > 55 73 Te 0.11111111111111 0.22222222222222 0.31640903211776 127.600 > 73 74 Te 0.44444444444444 0.22222222222222 0.31640903211776 127.600 > 73 75 Te 0.77777777777778 0.22222222222222 0.31640903211776 127.600 > 73 76 Te 0.11111111111111 0.55555555555556 0.31640903211776 127.600 > 73 77 Te 0.44444444444444 0.55555555555556 0.31640903211776 127.600 > 73 78 Te 0.77777777777778 0.55555555555556 0.31640903211776 127.600 > 73 79 Te 0.11111111111111 0.88888888888889 0.31640903211776 127.600 > 73 80 Te 0.44444444444444 0.88888888888889 0.31640903211776 127.600 > 73 81 Te 0.77777777777778 0.88888888888889 0.31640903211776 127.600 > 73 82 Te 0.11111111111111 0.22222222222222 0.81640903211776 127.600 > 73 83 Te 0.44444444444444 0.22222222222222 0.81640903211776 127.600 > 73 84 Te 0.77777777777778 0.22222222222222 0.81640903211776 127.600 > 73 85 Te 0.11111111111111 0.55555555555556 0.81640903211776 127.600 > 73 86 Te 0.44444444444444 0.55555555555556 0.81640903211776 127.600 > 73 87 Te 0.77777777777778 0.55555555555556 0.81640903211776 127.600 > 73 88 Te 0.11111111111111 0.88888888888889 0.81640903211776 127.600 > 73 89 Te 0.44444444444444 0.88888888888889 0.81640903211776 127.600 > 73 90 Te 0.77777777777778 0.88888888888889 0.81640903211776 127.600 > 73 91 Te 0.22222222222222 0.11111111111111 0.06640903211776 127.600 > 91 92 Te 0.55555555555556 0.11111111111111 0.06640903211776 127.600 > 91 93 Te 0.88888888888889 0.11111111111111 0.06640903211776 127.600 > 91 94 Te 0.22222222222222 0.44444444444444 0.06640903211776 127.600 > 91 95 Te 0.55555555555556 0.44444444444444 0.06640903211776 127.600 > 91 96 Te 0.88888888888889 0.44444444444444 0.06640903211776 127.600 > 91 97 Te 0.22222222222222 0.77777777777778 0.06640903211776 127.600 > 91 98 Te 0.55555555555556 0.77777777777778 0.06640903211776 127.600 > 91 99 Te 0.88888888888889 0.77777777777778 0.06640903211776 127.600 > 91 100 Te 0.22222222222222 0.11111111111111 0.56640903211776 127.600 > 91 101 Te 0.55555555555556 0.11111111111111 0.56640903211776 127.600 > 91 102 Te 0.88888888888889 0.11111111111111 0.56640903211776 127.600 > 91 103 Te 0.22222222222222 0.44444444444444 0.56640903211776 127.600 > 91 104 Te 0.55555555555556 0.44444444444444 0.56640903211776 127.600 > 91 105 Te 0.88888888888889 0.44444444444444 0.56640903211776 127.600 > 91 106 Te 0.22222222222222 0.77777777777778 0.56640903211776 127.600 > 91 107 Te 0.55555555555556 0.77777777777778 0.56640903211776 127.600 > 91 108 Te 0.88888888888889 0.77777777777778 0.56640903211776 127.600 > 91 109 Te 0.22222222222222 0.11111111111111 0.18359096788224 127.600 > 109 110 Te 0.55555555555556 0.11111111111111 0.18359096788224 127.600 > 109 111 Te 0.88888888888889 0.11111111111111 0.18359096788224 127.600 > 109 112 Te 0.22222222222222 0.44444444444444 0.18359096788224 127.600 > 109 113 Te 0.55555555555556 0.44444444444444 0.18359096788224 127.600 > 109 114 Te 0.88888888888889 0.44444444444444 0.18359096788224 127.600 > 109 115 Te 0.22222222222222 0.77777777777778 0.18359096788224 127.600 > 109 116 Te 0.55555555555556 0.77777777777778 0.18359096788224 127.600 > 109 117 Te 0.88888888888889 0.77777777777778 0.18359096788224 127.600 > 109 118 Te 0.22222222222222 0.11111111111111 0.68359096788224 127.600 > 109 119 Te 0.55555555555556 0.11111111111111 0.68359096788224 127.600 > 109 120 Te 0.88888888888889 0.11111111111111 0.68359096788224 127.600 > 109 121 Te 0.22222222222222 0.44444444444444 0.68359096788224 127.600 > 109 122 Te 0.55555555555556 0.44444444444444 0.68359096788224 127.600 > 109 123 Te 0.88888888888889 0.44444444444444 0.68359096788224 127.600 > 109 124 Te 0.22222222222222 0.77777777777778 0.68359096788224 127.600 > 109 125 Te 0.55555555555556 0.77777777777778 0.68359096788224 127.600 > 109 126 Te 0.88888888888889 0.77777777777778 0.68359096788224 127.600 > 109 127 Te 0.11111111111111 0.22222222222222 0.43359096788224 127.600 > 127 128 Te 0.44444444444444 0.22222222222222 0.43359096788224 127.600 > 127 129 Te 0.77777777777778 0.22222222222222 0.43359096788224 127.600 > 127 130 Te 0.11111111111111 0.55555555555556 0.43359096788224 127.600 > 127 131 Te 0.44444444444444 0.55555555555556 0.43359096788224 127.600 > 127 132 Te 0.77777777777778 0.55555555555556 0.43359096788224 127.600 > 127 133 Te 0.11111111111111 0.88888888888889 0.43359096788224 127.600 > 127 134 Te 0.44444444444444 0.88888888888889 0.43359096788224 127.600 > 127 135 Te 0.77777777777778 0.88888888888889 0.43359096788224 127.600 > 127 136 Te 0.11111111111111 0.22222222222222 0.93359096788224 127.600 > 127 137 Te 0.44444444444444 0.22222222222222 0.93359096788224 127.600 > 127 138 Te 0.77777777777778 0.22222222222222 0.93359096788224 127.600 > 127 139 Te 0.11111111111111 0.55555555555556 0.93359096788224 127.600 > 127 140 Te 0.44444444444444 0.55555555555556 0.93359096788224 127.600 > 127 141 Te 0.77777777777778 0.55555555555556 0.93359096788224 127.600 > 127 142 Te 0.11111111111111 0.88888888888889 0.93359096788224 127.600 > 127 143 Te 0.44444444444444 0.88888888888889 0.93359096788224 127.600 > 127 144 Te 0.77777777777778 0.88888888888889 0.93359096788224 127.600 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0222870 -0.0000000 0.0000000 0.0000000 6.0222870 0.0000000 0.0000000 0.0000000 7.7059886 -------------------------- Born effective charges -------------------------- 1 K 1.2057872 -0.0000000 0.0000000 0.0000000 1.2057872 0.0000000 0.0000000 0.0000000 1.0941057 2 K 1.2057872 -0.0000000 0.0000000 0.0000000 1.2057872 0.0000000 0.0000000 0.0000000 1.0941057 3 K 1.0033707 0.0000000 0.0000000 0.0000000 1.0033707 0.0000000 0.0000000 0.0000000 1.0667804 4 K 1.0033707 0.0000000 0.0000000 0.0000000 1.0033707 0.0000000 0.0000000 0.0000000 1.0667804 5 Te -1.1045789 -0.0000000 0.0000000 0.0000000 -1.1045789 0.0000000 0.0000000 0.0000000 -1.0804431 6 Te -1.1045789 -0.0000000 0.0000000 0.0000000 -1.1045789 0.0000000 0.0000000 0.0000000 -1.0804431 7 Te -1.1045789 -0.0000000 0.0000000 0.0000000 -1.1045789 0.0000000 0.0000000 0.0000000 -1.0804431 8 Te -1.1045789 -0.0000000 0.0000000 0.0000000 -1.1045789 0.0000000 0.0000000 0.0000000 -1.0804431 ---------------------------------------------------------------------------- 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:03:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:03:17]------------------------- 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: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.583031821620823 0.000000000000000 0.000000000000000 b -2.791515910810412 4.835047387660543 0.000000000000000 c 0.000000000000000 0.000000000000000 12.007205590000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 3 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 4 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 5 Te 0.33333333333333 0.66666666666667 0.63281806423552 127.600 6 Te 0.66666666666667 0.33333333333333 0.13281806423552 127.600 7 Te 0.66666666666667 0.33333333333333 0.36718193576448 127.600 8 Te 0.33333333333333 0.66666666666667 0.86718193576448 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.749095464862471 0.000000000000000 0.000000000000000 b -8.374547732431235 14.505142162981629 0.000000000000000 c 0.000000000000000 0.000000000000000 24.014411180000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.33333333333333 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.66666666666667 0.00000000000000 0.00000000000000 39.098 > 1 4 K 0.00000000000000 0.33333333333333 0.00000000000000 39.098 > 1 5 K 0.33333333333333 0.33333333333333 0.00000000000000 39.098 > 1 6 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 1 7 K 0.00000000000000 0.66666666666667 0.00000000000000 39.098 > 1 8 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 1 9 K 0.66666666666667 0.66666666666667 0.00000000000000 39.098 > 1 10 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 11 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 12 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 13 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 14 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 15 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 16 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 17 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 18 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 19 20 K 0.33333333333333 0.00000000000000 0.25000000000000 39.098 > 19 21 K 0.66666666666667 0.00000000000000 0.25000000000000 39.098 > 19 22 K 0.00000000000000 0.33333333333333 0.25000000000000 39.098 > 19 23 K 0.33333333333333 0.33333333333333 0.25000000000000 39.098 > 19 24 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 19 25 K 0.00000000000000 0.66666666666667 0.25000000000000 39.098 > 19 26 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 19 27 K 0.66666666666667 0.66666666666667 0.25000000000000 39.098 > 19 28 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 19 29 K 0.33333333333333 0.00000000000000 0.75000000000000 39.098 > 19 30 K 0.66666666666667 0.00000000000000 0.75000000000000 39.098 > 19 31 K 0.00000000000000 0.33333333333333 0.75000000000000 39.098 > 19 32 K 0.33333333333333 0.33333333333333 0.75000000000000 39.098 > 19 33 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 19 34 K 0.00000000000000 0.66666666666667 0.75000000000000 39.098 > 19 35 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 19 36 K 0.66666666666667 0.66666666666667 0.75000000000000 39.098 > 19 37 K 0.11111111111111 0.22222222222222 0.12500000000000 39.098 > 37 38 K 0.44444444444444 0.22222222222222 0.12500000000000 39.098 > 37 39 K 0.77777777777778 0.22222222222222 0.12500000000000 39.098 > 37 40 K 0.11111111111111 0.55555555555556 0.12500000000000 39.098 > 37 41 K 0.44444444444444 0.55555555555556 0.12500000000000 39.098 > 37 42 K 0.77777777777778 0.55555555555556 0.12500000000000 39.098 > 37 43 K 0.11111111111111 0.88888888888889 0.12500000000000 39.098 > 37 44 K 0.44444444444444 0.88888888888889 0.12500000000000 39.098 > 37 45 K 0.77777777777778 0.88888888888889 0.12500000000000 39.098 > 37 46 K 0.11111111111111 0.22222222222222 0.62500000000000 39.098 > 37 47 K 0.44444444444444 0.22222222222222 0.62500000000000 39.098 > 37 48 K 0.77777777777778 0.22222222222222 0.62500000000000 39.098 > 37 49 K 0.11111111111111 0.55555555555556 0.62500000000000 39.098 > 37 50 K 0.44444444444444 0.55555555555556 0.62500000000000 39.098 > 37 51 K 0.77777777777778 0.55555555555556 0.62500000000000 39.098 > 37 52 K 0.11111111111111 0.88888888888889 0.62500000000000 39.098 > 37 53 K 0.44444444444444 0.88888888888889 0.62500000000000 39.098 > 37 54 K 0.77777777777778 0.88888888888889 0.62500000000000 39.098 > 37 55 K 0.22222222222222 0.11111111111111 0.37500000000000 39.098 > 55 56 K 0.55555555555556 0.11111111111111 0.37500000000000 39.098 > 55 57 K 0.88888888888889 0.11111111111111 0.37500000000000 39.098 > 55 58 K 0.22222222222222 0.44444444444444 0.37500000000000 39.098 > 55 59 K 0.55555555555556 0.44444444444444 0.37500000000000 39.098 > 55 60 K 0.88888888888889 0.44444444444444 0.37500000000000 39.098 > 55 61 K 0.22222222222222 0.77777777777778 0.37500000000000 39.098 > 55 62 K 0.55555555555556 0.77777777777778 0.37500000000000 39.098 > 55 63 K 0.88888888888889 0.77777777777778 0.37500000000000 39.098 > 55 64 K 0.22222222222222 0.11111111111111 0.87500000000000 39.098 > 55 65 K 0.55555555555556 0.11111111111111 0.87500000000000 39.098 > 55 66 K 0.88888888888889 0.11111111111111 0.87500000000000 39.098 > 55 67 K 0.22222222222222 0.44444444444444 0.87500000000000 39.098 > 55 68 K 0.55555555555556 0.44444444444444 0.87500000000000 39.098 > 55 69 K 0.88888888888889 0.44444444444444 0.87500000000000 39.098 > 55 70 K 0.22222222222222 0.77777777777778 0.87500000000000 39.098 > 55 71 K 0.55555555555556 0.77777777777778 0.87500000000000 39.098 > 55 72 K 0.88888888888889 0.77777777777778 0.87500000000000 39.098 > 55 73 Te 0.11111111111111 0.22222222222222 0.31640903211776 127.600 > 73 74 Te 0.44444444444444 0.22222222222222 0.31640903211776 127.600 > 73 75 Te 0.77777777777778 0.22222222222222 0.31640903211776 127.600 > 73 76 Te 0.11111111111111 0.55555555555556 0.31640903211776 127.600 > 73 77 Te 0.44444444444444 0.55555555555556 0.31640903211776 127.600 > 73 78 Te 0.77777777777778 0.55555555555556 0.31640903211776 127.600 > 73 79 Te 0.11111111111111 0.88888888888889 0.31640903211776 127.600 > 73 80 Te 0.44444444444444 0.88888888888889 0.31640903211776 127.600 > 73 81 Te 0.77777777777778 0.88888888888889 0.31640903211776 127.600 > 73 82 Te 0.11111111111111 0.22222222222222 0.81640903211776 127.600 > 73 83 Te 0.44444444444444 0.22222222222222 0.81640903211776 127.600 > 73 84 Te 0.77777777777778 0.22222222222222 0.81640903211776 127.600 > 73 85 Te 0.11111111111111 0.55555555555556 0.81640903211776 127.600 > 73 86 Te 0.44444444444444 0.55555555555556 0.81640903211776 127.600 > 73 87 Te 0.77777777777778 0.55555555555556 0.81640903211776 127.600 > 73 88 Te 0.11111111111111 0.88888888888889 0.81640903211776 127.600 > 73 89 Te 0.44444444444444 0.88888888888889 0.81640903211776 127.600 > 73 90 Te 0.77777777777778 0.88888888888889 0.81640903211776 127.600 > 73 91 Te 0.22222222222222 0.11111111111111 0.06640903211776 127.600 > 91 92 Te 0.55555555555556 0.11111111111111 0.06640903211776 127.600 > 91 93 Te 0.88888888888889 0.11111111111111 0.06640903211776 127.600 > 91 94 Te 0.22222222222222 0.44444444444444 0.06640903211776 127.600 > 91 95 Te 0.55555555555556 0.44444444444444 0.06640903211776 127.600 > 91 96 Te 0.88888888888889 0.44444444444444 0.06640903211776 127.600 > 91 97 Te 0.22222222222222 0.77777777777778 0.06640903211776 127.600 > 91 98 Te 0.55555555555556 0.77777777777778 0.06640903211776 127.600 > 91 99 Te 0.88888888888889 0.77777777777778 0.06640903211776 127.600 > 91 100 Te 0.22222222222222 0.11111111111111 0.56640903211776 127.600 > 91 101 Te 0.55555555555556 0.11111111111111 0.56640903211776 127.600 > 91 102 Te 0.88888888888889 0.11111111111111 0.56640903211776 127.600 > 91 103 Te 0.22222222222222 0.44444444444444 0.56640903211776 127.600 > 91 104 Te 0.55555555555556 0.44444444444444 0.56640903211776 127.600 > 91 105 Te 0.88888888888889 0.44444444444444 0.56640903211776 127.600 > 91 106 Te 0.22222222222222 0.77777777777778 0.56640903211776 127.600 > 91 107 Te 0.55555555555556 0.77777777777778 0.56640903211776 127.600 > 91 108 Te 0.88888888888889 0.77777777777778 0.56640903211776 127.600 > 91 109 Te 0.22222222222222 0.11111111111111 0.18359096788224 127.600 > 109 110 Te 0.55555555555556 0.11111111111111 0.18359096788224 127.600 > 109 111 Te 0.88888888888889 0.11111111111111 0.18359096788224 127.600 > 109 112 Te 0.22222222222222 0.44444444444444 0.18359096788224 127.600 > 109 113 Te 0.55555555555556 0.44444444444444 0.18359096788224 127.600 > 109 114 Te 0.88888888888889 0.44444444444444 0.18359096788224 127.600 > 109 115 Te 0.22222222222222 0.77777777777778 0.18359096788224 127.600 > 109 116 Te 0.55555555555556 0.77777777777778 0.18359096788224 127.600 > 109 117 Te 0.88888888888889 0.77777777777778 0.18359096788224 127.600 > 109 118 Te 0.22222222222222 0.11111111111111 0.68359096788224 127.600 > 109 119 Te 0.55555555555556 0.11111111111111 0.68359096788224 127.600 > 109 120 Te 0.88888888888889 0.11111111111111 0.68359096788224 127.600 > 109 121 Te 0.22222222222222 0.44444444444444 0.68359096788224 127.600 > 109 122 Te 0.55555555555556 0.44444444444444 0.68359096788224 127.600 > 109 123 Te 0.88888888888889 0.44444444444444 0.68359096788224 127.600 > 109 124 Te 0.22222222222222 0.77777777777778 0.68359096788224 127.600 > 109 125 Te 0.55555555555556 0.77777777777778 0.68359096788224 127.600 > 109 126 Te 0.88888888888889 0.77777777777778 0.68359096788224 127.600 > 109 127 Te 0.11111111111111 0.22222222222222 0.43359096788224 127.600 > 127 128 Te 0.44444444444444 0.22222222222222 0.43359096788224 127.600 > 127 129 Te 0.77777777777778 0.22222222222222 0.43359096788224 127.600 > 127 130 Te 0.11111111111111 0.55555555555556 0.43359096788224 127.600 > 127 131 Te 0.44444444444444 0.55555555555556 0.43359096788224 127.600 > 127 132 Te 0.77777777777778 0.55555555555556 0.43359096788224 127.600 > 127 133 Te 0.11111111111111 0.88888888888889 0.43359096788224 127.600 > 127 134 Te 0.44444444444444 0.88888888888889 0.43359096788224 127.600 > 127 135 Te 0.77777777777778 0.88888888888889 0.43359096788224 127.600 > 127 136 Te 0.11111111111111 0.22222222222222 0.93359096788224 127.600 > 127 137 Te 0.44444444444444 0.22222222222222 0.93359096788224 127.600 > 127 138 Te 0.77777777777778 0.22222222222222 0.93359096788224 127.600 > 127 139 Te 0.11111111111111 0.55555555555556 0.93359096788224 127.600 > 127 140 Te 0.44444444444444 0.55555555555556 0.93359096788224 127.600 > 127 141 Te 0.77777777777778 0.55555555555556 0.93359096788224 127.600 > 127 142 Te 0.11111111111111 0.88888888888889 0.93359096788224 127.600 > 127 143 Te 0.44444444444444 0.88888888888889 0.93359096788224 127.600 > 127 144 Te 0.77777777777778 0.88888888888889 0.93359096788224 127.600 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0222870 -0.0000000 0.0000000 0.0000000 6.0222870 0.0000000 0.0000000 0.0000000 7.7059886 -------------------------- Born effective charges -------------------------- 1 K 1.2057872 -0.0000000 0.0000000 0.0000000 1.2057872 0.0000000 0.0000000 0.0000000 1.0941057 2 K 1.2057872 -0.0000000 0.0000000 0.0000000 1.2057872 0.0000000 0.0000000 0.0000000 1.0941057 3 K 1.0033707 0.0000000 0.0000000 0.0000000 1.0033707 0.0000000 0.0000000 0.0000000 1.0667804 4 K 1.0033707 0.0000000 0.0000000 0.0000000 1.0033707 0.0000000 0.0000000 0.0000000 1.0667804 5 Te -1.1045789 -0.0000000 0.0000000 0.0000000 -1.1045789 0.0000000 0.0000000 0.0000000 -1.0804431 6 Te -1.1045789 -0.0000000 0.0000000 0.0000000 -1.1045789 0.0000000 0.0000000 0.0000000 -1.0804431 7 Te -1.1045789 -0.0000000 0.0000000 0.0000000 -1.1045789 0.0000000 0.0000000 0.0000000 -1.0804431 8 Te -1.1045789 -0.0000000 0.0000000 0.0000000 -1.1045789 0.0000000 0.0000000 0.0000000 -1.0804431 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 4 ] 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: 0.60, Number of G-points: 309, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.915 ( 0.000 0.000 0.000) 0.000 0.915 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.247 ( 0.000 0.000 0.000) 0.000 3.247 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 5.112 ( 0.000 0.000 0.000) 0.000 5.162 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( 7.983 4.609 0.000) 9.218 0.292 ( 11.130 6.426 0.000) 12.851 0.528 ( 21.464 12.392 0.000) 24.784 0.943 ( 2.287 1.320 0.000) 2.640 1.018 ( 8.329 4.809 0.000) 9.618 1.063 ( -6.276 -3.624 0.000) 7.247 1.192 ( -1.979 -1.142 0.000) 2.285 1.375 ( 4.435 2.561 0.000) 5.121 1.651 ( 2.138 1.234 0.000) 2.469 1.656 ( 2.047 1.182 0.000) 2.364 2.251 ( -0.317 -0.183 0.000) 0.366 2.778 ( -0.995 -0.574 0.000) 1.149 2.916 ( -6.681 -3.857 0.000) 7.714 3.056 ( -2.296 -1.326 0.000) 2.651 3.204 ( -3.188 -1.840 0.000) 3.681 3.312 ( -0.127 -0.073 0.000) 0.146 3.317 ( 0.304 0.175 0.000) 0.351 3.339 ( -2.636 -1.522 0.000) 3.044 3.669 ( 0.119 0.069 0.000) 0.138 3.714 ( 2.104 1.215 0.000) 2.430 3.732 ( 2.924 1.688 0.000) 3.376 4.044 ( 0.492 0.284 0.000) 0.568 5.114 ( 0.125 0.072 0.000) 0.145 5.163 ( 0.060 0.034 0.000) 0.069 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 7.262 4.193 0.000) 8.386 0.509 ( 7.096 4.097 0.000) 8.194 0.989 ( 0.694 0.401 0.000) 0.802 1.010 ( 18.612 10.746 0.000) 21.492 1.021 ( 4.181 2.414 0.000) 4.828 1.138 ( -2.286 -1.320 0.000) 2.639 1.288 ( 13.592 7.847 0.000) 15.694 1.467 ( 3.565 2.058 0.000) 4.116 1.681 ( -0.543 -0.313 0.000) 0.627 1.713 ( 2.846 1.643 0.000) 3.286 2.241 ( -0.460 -0.266 0.000) 0.531 2.724 ( -8.595 -4.962 0.000) 9.925 2.754 ( -0.933 -0.539 0.000) 1.078 2.978 ( -4.042 -2.334 0.000) 4.668 3.116 ( -3.841 -2.218 0.000) 4.436 3.271 ( -2.976 -1.718 0.000) 3.436 3.309 ( -0.138 -0.080 0.000) 0.160 3.331 ( 0.859 0.496 0.000) 0.992 3.670 ( -0.169 -0.098 0.000) 0.195 3.763 ( 1.714 0.989 0.000) 1.979 3.768 ( -0.236 -0.136 0.000) 0.272 4.064 ( 1.061 0.612 0.000) 1.225 5.119 ( 0.301 0.174 0.000) 0.347 5.164 ( 0.019 0.011 0.000) 0.022 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 5.717 3.301 0.000) 6.601 0.672 ( 7.384 4.263 0.000) 8.526 1.060 ( 3.757 2.169 0.000) 4.338 1.091 ( -1.542 -0.890 0.000) 1.781 1.131 ( 4.703 2.716 0.000) 5.431 1.412 ( 15.045 8.686 0.000) 17.373 1.551 ( 3.417 1.973 0.000) 3.945 1.625 ( -3.751 -2.165 0.000) 4.331 1.625 ( 13.570 7.835 0.000) 15.670 1.779 ( 2.489 1.437 0.000) 2.874 2.232 ( -0.250 -0.144 0.000) 0.289 2.532 ( -7.113 -4.107 0.000) 8.213 2.735 ( -0.662 -0.382 0.000) 0.765 2.874 ( -4.402 -2.542 0.000) 5.083 3.032 ( -3.097 -1.788 0.000) 3.576 3.202 ( -2.648 -1.529 0.000) 3.057 3.307 ( -0.056 -0.032 0.000) 0.065 3.358 ( 1.338 0.772 0.000) 1.545 3.657 ( -0.891 -0.515 0.000) 1.029 3.727 ( -2.835 -1.637 0.000) 3.273 3.792 ( 0.720 0.416 0.000) 0.831 4.080 ( -0.001 -0.001 0.000) 0.001 5.127 ( 0.403 0.233 0.000) 0.465 5.163 ( -0.128 -0.074 0.000) 0.148 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 3.205 1.850 0.000) 3.701 0.863 ( 8.051 4.648 0.000) 9.297 1.065 ( -0.662 -0.382 0.000) 0.764 1.112 ( -0.073 -0.042 0.000) 0.084 1.229 ( 3.149 1.818 0.000) 3.637 1.531 ( -3.361 -1.940 0.000) 3.881 1.622 ( 2.294 1.324 0.000) 2.649 1.717 ( 9.969 5.756 0.000) 11.511 1.827 ( 1.442 0.832 0.000) 1.665 1.891 ( 8.005 4.622 0.000) 9.244 2.229 ( -0.040 -0.023 0.000) 0.046 2.393 ( -4.413 -2.548 0.000) 5.096 2.722 ( -0.412 -0.238 0.000) 0.475 2.782 ( -3.010 -1.738 0.000) 3.475 2.973 ( -1.718 -0.992 0.000) 1.983 3.154 ( -1.234 -0.712 0.000) 1.425 3.306 ( 0.007 0.004 0.000) 0.008 3.388 ( 1.061 0.613 0.000) 1.225 3.633 ( -0.939 -0.542 0.000) 1.084 3.655 ( -2.754 -1.590 0.000) 3.180 3.801 ( 0.113 0.065 0.000) 0.130 4.065 ( -0.957 -0.553 0.000) 1.105 5.137 ( 0.388 0.224 0.000) 0.448 5.158 ( -0.270 -0.156 0.000) 0.312 ======================= Grid point 5 (6/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.067 ( -0.000 -0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.718 ( -0.000 -0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 5.143 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 7.572 13.114 0.000) 15.143 0.460 ( 4.495 7.785 0.000) 8.990 0.760 ( 5.259 9.108 0.000) 10.517 0.960 ( -2.280 -3.949 0.000) 4.560 1.114 ( 8.194 14.193 0.000) 16.388 1.154 ( 5.156 8.930 0.000) 10.312 1.202 ( 0.948 1.642 0.000) 1.896 1.428 ( 1.504 2.604 0.000) 3.007 1.674 ( 0.384 0.666 0.000) 0.768 1.700 ( 1.288 2.231 0.000) 2.576 2.243 ( -0.266 -0.461 0.000) 0.533 2.760 ( -0.620 -1.074 0.000) 1.240 2.778 ( -4.905 -8.496 0.000) 9.811 3.003 ( -2.159 -3.739 0.000) 4.317 3.161 ( -1.711 -2.964 0.000) 3.423 3.261 ( -2.506 -4.341 0.000) 5.013 3.318 ( 0.296 0.512 0.000) 0.591 3.319 ( 0.093 0.160 0.000) 0.185 3.670 ( 0.047 0.082 0.000) 0.095 3.720 ( 0.498 0.863 0.000) 0.997 3.830 ( 2.348 4.067 0.000) 4.696 4.035 ( -0.445 -0.770 0.000) 0.889 5.117 ( 0.143 0.248 0.000) 0.286 5.164 ( 0.022 0.038 0.000) 0.044 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 4.738 3.025 0.000) 5.621 0.638 ( -2.000 17.516 0.000) 17.630 0.948 ( 3.167 -0.853 0.000) 3.280 0.981 ( 13.421 0.429 0.000) 13.428 1.240 ( -2.664 8.174 0.000) 8.597 1.328 ( 5.395 11.361 0.000) 12.576 1.483 ( 13.027 11.935 0.000) 17.668 1.498 ( 4.066 1.391 0.000) 4.297 1.653 ( -2.071 -2.462 0.000) 3.217 1.742 ( 1.942 0.660 0.000) 2.051 2.236 ( -0.125 0.033 0.000) 0.129 2.596 ( -5.953 -6.845 0.000) 9.072 2.737 ( -0.693 -1.259 0.000) 1.437 2.909 ( -3.415 -4.281 0.000) 5.476 3.082 ( -3.914 -1.369 0.000) 4.147 3.189 ( -0.338 -4.962 0.000) 4.973 3.319 ( -0.427 1.002 0.000) 1.089 3.342 ( 1.339 0.744 0.000) 1.532 3.669 ( -0.468 0.119 0.000) 0.483 3.731 ( 0.300 -0.872 0.000) 0.922 3.856 ( -3.886 3.968 0.000) 5.554 4.032 ( 2.531 -3.575 0.000) 4.380 5.124 ( 0.288 0.295 0.000) 0.412 5.163 ( -0.052 -0.082 0.000) 0.097 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 8.003 0.517 0.000) 8.020 0.756 ( -3.788 15.796 0.000) 16.244 1.007 ( 2.375 0.474 0.000) 2.422 1.189 ( 6.402 3.905 0.000) 7.499 1.271 ( -4.433 10.022 0.000) 10.959 1.565 ( -3.385 -3.553 0.000) 4.907 1.572 ( 11.298 5.733 0.000) 12.669 1.587 ( 3.443 1.806 0.000) 3.888 1.782 ( 2.583 -1.140 0.000) 2.823 1.790 ( 9.178 7.166 0.000) 11.644 2.245 ( 0.100 1.836 0.000) 1.838 2.440 ( -4.642 -4.471 0.000) 6.445 2.705 ( -0.391 -2.884 0.000) 2.911 2.805 ( -2.972 -4.109 0.000) 5.071 3.010 ( -2.955 -0.336 0.000) 2.974 3.143 ( 0.136 -3.301 0.000) 3.304 3.325 ( -0.560 1.840 0.000) 1.923 3.377 ( 1.282 1.045 0.000) 1.654 3.654 ( -1.353 0.270 0.000) 1.379 3.702 ( -2.586 -0.796 0.000) 2.706 3.815 ( -2.477 0.978 0.000) 2.663 4.033 ( 1.818 -4.198 0.000) 4.575 5.132 ( 0.358 0.236 0.000) 0.428 5.160 ( -0.176 -0.226 0.000) 0.286 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -6.036 14.051 0.000) 15.292 0.861 ( 7.483 -2.948 0.000) 8.043 1.020 ( -0.853 -0.215 0.000) 0.880 1.284 ( -5.803 10.390 0.000) 11.901 1.289 ( 0.433 3.974 0.000) 3.997 1.491 ( -1.183 -1.763 0.000) 2.123 1.646 ( 1.111 1.336 0.000) 1.738 1.799 ( 7.387 2.291 0.000) 7.734 1.803 ( 2.031 -2.754 0.000) 3.422 1.936 ( 3.687 -1.197 0.000) 3.877 2.270 ( -1.170 4.046 0.000) 4.212 2.345 ( -2.004 -1.888 0.000) 2.753 2.672 ( 1.452 -4.719 0.000) 4.937 2.733 ( -0.577 -2.930 0.000) 2.986 2.972 ( -1.542 0.874 0.000) 1.772 3.127 ( 0.674 -1.608 0.000) 1.744 3.333 ( -1.090 2.385 0.000) 2.622 3.402 ( 0.417 0.693 0.000) 0.809 3.631 ( -1.269 0.228 0.000) 1.289 3.651 ( -2.377 1.242 0.000) 2.682 3.795 ( -0.038 -0.740 0.000) 0.741 4.017 ( 1.469 -3.840 0.000) 4.112 5.141 ( 0.313 0.108 0.000) 0.331 5.153 ( -0.189 -0.257 0.000) 0.319 ======================= Grid point 23 (11/42) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 1.941 3.363 0.000) 3.883 0.989 ( 2.033 3.521 0.000) 4.066 1.003 ( 7.684 13.309 0.000) 15.368 1.037 ( 4.404 7.629 0.000) 8.809 1.391 ( 2.915 5.050 0.000) 5.831 1.498 ( 3.865 6.695 0.000) 7.730 1.549 ( 2.281 3.951 0.000) 4.563 1.578 ( -2.528 -4.379 0.000) 5.056 1.738 ( 6.182 10.708 0.000) 12.364 1.745 ( -0.036 -0.063 0.000) 0.073 2.253 ( 1.032 1.788 0.000) 2.065 2.460 ( -3.446 -5.969 0.000) 6.893 2.693 ( -1.778 -3.080 0.000) 3.556 2.809 ( -2.963 -5.133 0.000) 5.927 3.051 ( -1.005 -1.740 0.000) 2.009 3.106 ( -1.411 -2.443 0.000) 2.821 3.346 ( 0.860 1.490 0.000) 1.721 3.366 ( 0.902 1.562 0.000) 1.803 3.673 ( 0.130 0.225 0.000) 0.260 3.710 ( -0.747 -1.294 0.000) 1.495 3.906 ( -0.249 -0.432 0.000) 0.499 3.938 ( -2.154 -3.730 0.000) 4.307 5.130 ( 0.187 0.323 0.000) 0.373 5.160 ( -0.142 -0.246 0.000) 0.284 ======================= Grid point 24 (12/42) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 4.990 2.592 0.000) 5.623 1.033 ( -0.367 0.164 0.000) 0.402 1.109 ( -5.488 16.941 0.000) 17.808 1.297 ( 6.606 6.182 0.000) 9.048 1.446 ( -1.875 5.435 0.000) 5.749 1.494 ( -1.615 -2.607 0.000) 3.066 1.648 ( 2.121 4.964 0.000) 5.398 1.649 ( 8.765 1.947 0.000) 8.978 1.745 ( 1.152 -1.938 0.000) 2.255 1.878 ( 2.188 0.652 0.000) 2.284 2.313 ( 1.780 4.542 0.000) 4.878 2.359 ( -2.323 -3.111 0.000) 3.883 2.613 ( -1.700 -5.658 0.000) 5.907 2.710 ( -1.798 -4.959 0.000) 5.275 3.016 ( -1.973 0.844 0.000) 2.146 3.088 ( 1.258 -1.905 0.000) 2.283 3.374 ( -0.219 2.531 0.000) 2.541 3.399 ( 0.988 1.055 0.000) 1.446 3.665 ( -1.858 0.519 0.000) 1.929 3.692 ( -0.005 0.183 0.000) 0.183 3.819 ( -4.501 -0.599 0.000) 4.540 3.926 ( 2.833 -5.595 0.000) 6.272 5.137 ( 0.243 0.190 0.000) 0.308 5.154 ( -0.198 -0.337 0.000) 0.391 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 0.053 -0.091 0.000) 0.105 1.006 ( 0.890 -1.541 0.000) 1.780 1.152 ( -9.295 16.099 0.000) 18.590 1.379 ( -2.376 4.115 0.000) 4.751 1.455 ( -2.723 4.716 0.000) 5.445 1.470 ( 0.079 -0.137 0.000) 0.159 1.700 ( -2.459 4.258 0.000) 4.917 1.742 ( 1.452 -2.515 0.000) 2.904 1.814 ( 1.204 -2.085 0.000) 2.408 1.837 ( 3.671 -6.358 0.000) 7.342 2.320 ( 0.302 -0.523 0.000) 0.603 2.371 ( -2.762 4.784 0.000) 5.524 2.551 ( 3.289 -5.696 0.000) 6.577 2.664 ( 2.093 -3.626 0.000) 4.186 3.003 ( -1.100 1.905 0.000) 2.200 3.092 ( 0.999 -1.730 0.000) 1.998 3.386 ( -1.302 2.255 0.000) 2.603 3.415 ( -0.249 0.431 0.000) 0.498 3.646 ( -0.700 1.212 0.000) 1.399 3.698 ( -1.704 2.951 0.000) 3.408 3.771 ( 0.711 -1.231 0.000) 1.422 3.920 ( 3.014 -5.220 0.000) 6.027 5.141 ( 0.015 -0.026 0.000) 0.030 5.149 ( 0.100 -0.173 0.000) 0.199 ======================= Grid point 35 (14/42) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 3.164 5.480 0.000) 6.328 0.979 ( -2.741 -4.748 0.000) 5.482 1.389 ( 4.473 7.747 0.000) 8.945 1.422 ( 2.836 4.912 0.000) 5.672 1.474 ( 0.256 0.443 0.000) 0.511 1.491 ( 0.016 0.028 0.000) 0.033 1.683 ( 1.808 3.132 0.000) 3.617 1.714 ( -0.496 -0.859 0.000) 0.991 1.767 ( 2.494 4.319 0.000) 4.987 1.813 ( -3.630 -6.288 0.000) 7.260 2.316 ( -0.588 -1.018 0.000) 1.175 2.417 ( 2.810 4.867 0.000) 5.620 2.501 ( -2.506 -4.341 0.000) 5.013 2.610 ( -2.307 -3.996 0.000) 4.614 3.036 ( 0.440 0.762 0.000) 0.880 3.063 ( -0.378 -0.654 0.000) 0.755 3.415 ( 0.568 0.983 0.000) 1.135 3.416 ( 0.340 0.589 0.000) 0.680 3.667 ( -0.019 -0.032 0.000) 0.037 3.724 ( 1.542 2.672 0.000) 3.085 3.788 ( -1.587 -2.749 0.000) 3.174 3.830 ( -1.485 -2.573 0.000) 2.971 5.141 ( 0.117 0.203 0.000) 0.234 5.147 ( -0.171 -0.296 0.000) 0.342 ======================= Grid point 109 (15/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( -0.000 0.000 13.938) 13.938 0.293 ( 0.000 0.000 13.938) 13.938 0.441 ( 0.000 0.000 21.056) 21.056 0.805 ( 0.000 0.000 -9.133) 9.133 0.805 ( 0.000 0.000 -9.133) 9.133 1.152 ( 0.000 0.000 -9.814) 9.814 1.297 ( -0.000 0.000 6.180) 6.180 1.297 ( 0.000 -0.000 6.180) 6.180 1.570 ( 0.000 0.000 -4.844) 4.844 1.570 ( -0.000 0.000 -4.844) 4.844 2.783 ( -0.000 -0.000 -1.274) 1.274 2.787 ( -0.000 -0.000 -0.681) 0.681 2.979 ( 0.000 -0.000 -1.286) 1.286 3.049 ( 0.000 0.000 -2.974) 2.974 3.256 ( 0.000 -0.000 0.829) 0.829 3.256 ( 0.000 0.000 0.829) 0.829 3.303 ( -0.000 -0.000 -0.968) 0.968 3.303 ( -0.000 0.000 -0.968) 0.968 3.671 ( -0.000 0.000 0.016) 0.016 3.671 ( 0.000 0.000 0.016) 0.016 3.677 ( -0.000 0.000 -0.242) 0.242 3.677 ( 0.000 0.000 -0.242) 0.242 5.108 ( 0.000 0.000 -0.182) 0.182 5.144 ( -0.000 0.000 -1.500) 1.500 ======================= Grid point 110 (16/42) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 3.707 2.140 11.072) 11.870 0.379 ( 8.416 4.859 8.557) 12.949 0.680 ( 14.449 8.342 12.057) 20.585 0.817 ( 0.964 0.556 -9.641) 9.705 0.845 ( 2.341 1.351 -10.440) 10.785 1.126 ( 1.649 0.952 -2.024) 2.779 1.295 ( 0.050 0.029 7.541) 7.541 1.378 ( 4.621 2.668 2.393) 5.848 1.597 ( 2.085 1.204 -4.978) 5.529 1.607 ( 2.558 1.477 -4.451) 5.342 2.494 ( -10.665 -6.158 11.836) 17.081 2.746 ( -3.249 -1.876 -3.172) 4.913 2.918 ( -4.290 -2.477 0.809) 5.019 3.022 ( -2.218 -1.280 -2.912) 3.878 3.218 ( -2.804 -1.619 1.320) 3.496 3.295 ( -0.661 -0.382 -1.579) 1.753 3.303 ( -0.121 -0.070 -0.916) 0.927 3.321 ( 0.184 0.106 -1.353) 1.370 3.675 ( 0.514 0.297 0.578) 0.829 3.707 ( 1.893 1.093 -0.653) 2.281 3.731 ( 3.319 1.916 0.180) 3.837 3.855 ( 8.357 4.825 -8.596) 12.924 5.110 ( 0.172 0.099 -0.141) 0.244 5.145 ( 0.113 0.065 -1.449) 1.454 ======================= Grid point 111 (17/42) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 5.031 2.905 6.606) 8.797 0.586 ( 7.586 4.380 6.288) 10.783 0.846 ( 1.348 0.778 -10.523) 10.638 0.894 ( 4.140 2.390 -7.018) 8.492 1.058 ( 15.367 8.872 4.129) 18.218 1.284 ( 10.033 5.792 -2.404) 11.832 1.310 ( 1.286 0.742 10.119) 10.227 1.493 ( 5.209 3.007 3.262) 6.842 1.656 ( 0.893 0.516 -2.396) 2.609 1.658 ( 2.850 1.645 -5.129) 6.094 2.345 ( -3.256 -1.880 8.137) 8.964 2.642 ( -5.212 -3.009 -5.282) 8.008 2.814 ( -3.866 -2.232 3.252) 5.523 2.946 ( -3.935 -2.272 -2.736) 5.304 3.141 ( -3.414 -1.971 2.268) 4.548 3.275 ( -0.878 -0.507 -2.928) 3.099 3.277 ( -1.867 -1.078 0.592) 2.236 3.323 ( 0.386 0.223 -0.888) 0.994 3.687 ( 0.325 0.188 1.465) 1.512 3.751 ( 1.572 0.907 -1.066) 2.105 3.787 ( 0.892 0.515 1.998) 2.248 3.984 ( 3.121 1.802 -6.220) 7.189 5.117 ( 0.354 0.204 -0.053) 0.412 5.148 ( 0.158 0.091 -1.269) 1.282 ======================= Grid point 112 (18/42) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 4.499 2.598 3.404) 6.212 0.752 ( 7.005 4.045 6.654) 10.474 0.876 ( 1.062 0.613 -10.497) 10.568 1.015 ( 4.994 2.884 -4.122) 7.089 1.356 ( 2.438 1.407 11.374) 11.717 1.408 ( 12.942 7.472 0.125) 14.945 1.508 ( 6.661 3.846 -3.556) 8.473 1.634 ( 2.147 1.240 2.040) 3.211 1.663 ( 5.577 3.220 1.386) 6.587 1.725 ( 2.551 1.473 -5.098) 5.888 2.298 ( -1.108 -0.640 5.638) 5.781 2.514 ( -5.175 -2.988 -2.269) 6.392 2.739 ( -2.560 -1.478 0.880) 3.085 2.845 ( -4.306 -2.486 -2.544) 5.585 3.065 ( -2.786 -1.609 3.110) 4.475 3.232 ( -1.600 -0.924 2.477) 3.090 3.255 ( -0.764 -0.441 -4.347) 4.436 3.338 ( 0.840 0.485 -1.839) 2.079 3.686 ( -0.383 -0.221 2.374) 2.415 3.775 ( -1.604 -0.926 4.426) 4.798 3.777 ( 0.624 0.360 -1.345) 1.526 4.024 ( 0.392 0.226 -5.011) 5.031 5.126 ( 0.403 0.233 -0.021) 0.466 5.151 ( 0.025 0.014 -0.976) 0.977 ======================= Grid point 113 (19/42) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 2.652 1.531 1.559) 3.437 0.895 ( 0.532 0.307 -9.731) 9.751 0.923 ( 6.864 3.963 5.014) 9.379 1.097 ( 1.376 0.794 -1.714) 2.337 1.413 ( 1.980 1.143 11.100) 11.334 1.535 ( -1.883 -1.087 0.454) 2.221 1.598 ( 2.605 1.504 -1.950) 3.585 1.746 ( 8.272 4.776 2.453) 9.861 1.774 ( 1.508 0.871 -4.953) 5.250 1.863 ( 7.186 4.149 -2.293) 8.609 2.280 ( -0.598 -0.345 4.212) 4.268 2.405 ( -3.720 -2.148 0.357) 4.311 2.689 ( -1.553 -0.897 -1.783) 2.529 2.756 ( -2.840 -1.639 -2.336) 4.026 3.012 ( -1.568 -0.905 3.635) 4.060 3.209 ( -0.350 -0.202 4.214) 4.233 3.240 ( -0.462 -0.267 -5.433) 5.459 3.358 ( 0.728 0.420 -2.484) 2.623 3.673 ( -0.571 -0.329 3.127) 3.196 3.728 ( -1.924 -1.111 6.245) 6.628 3.784 ( 0.055 0.032 -1.535) 1.536 4.013 ( -0.901 -0.520 -4.824) 4.935 5.135 ( 0.328 0.189 -0.115) 0.396 5.149 ( -0.145 -0.083 -0.684) 0.704 ======================= Grid point 114 (20/42) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 0.000 0.000 0.954) 0.954 0.902 ( 0.000 0.000 -9.341) 9.341 1.041 ( 0.000 0.000 2.744) 2.744 1.082 ( -0.000 -0.000 1.029) 1.029 1.438 ( 0.000 0.000 10.778) 10.778 1.504 ( 0.000 0.000 1.584) 1.584 1.625 ( 0.000 0.000 -2.451) 2.451 1.793 ( 0.000 0.000 -4.870) 4.870 1.861 ( 0.000 0.000 1.309) 1.309 1.955 ( 0.000 0.000 -2.647) 2.647 2.271 ( 0.000 0.000 3.430) 3.430 2.355 ( 0.000 0.000 1.139) 1.139 2.670 ( 0.000 0.000 -2.743) 2.743 2.720 ( 0.000 0.000 -2.149) 2.149 2.993 ( 0.000 0.000 3.806) 3.806 3.207 ( 0.000 0.000 4.926) 4.926 3.235 ( 0.000 0.000 -5.849) 5.849 3.367 ( 0.000 0.000 -2.623) 2.623 3.665 ( 0.000 0.000 3.434) 3.434 3.701 ( 0.000 0.000 6.888) 6.888 3.784 ( 0.000 0.000 -1.608) 1.608 3.999 ( 0.000 0.000 -4.820) 4.820 5.140 ( 0.000 0.000 -0.234) 0.234 5.146 ( 0.000 0.000 -0.509) 0.509 ======================= Grid point 121 (21/42) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 5.155 8.929 4.897) 11.415 0.497 ( 3.710 6.427 3.425) 8.173 0.833 ( 3.401 5.890 4.138) 7.961 0.861 ( 1.156 2.002 -6.878) 7.257 0.968 ( 6.676 11.563 -5.416) 14.408 1.189 ( 3.355 5.812 -0.685) 6.746 1.357 ( 3.210 5.560 8.624) 10.751 1.433 ( 1.813 3.140 2.129) 4.204 1.634 ( 0.982 1.701 -3.754) 4.236 1.655 ( 1.523 2.637 -4.183) 5.174 2.369 ( -2.580 -4.468 9.182) 10.532 2.674 ( -2.806 -4.861 -5.335) 7.743 2.839 ( -2.524 -4.372 3.072) 5.910 2.970 ( -2.121 -3.674 -2.822) 5.095 3.181 ( -1.416 -2.453 1.882) 3.400 3.261 ( -1.512 -2.619 -0.113) 3.026 3.301 ( -0.321 -0.556 -1.540) 1.669 3.306 ( -0.121 -0.209 -1.084) 1.111 3.688 ( 0.415 0.718 1.569) 1.774 3.722 ( 0.701 1.215 0.138) 1.409 3.822 ( 2.251 3.898 -0.496) 4.529 3.938 ( 1.525 2.641 -6.731) 7.389 5.114 ( 0.177 0.306 -0.075) 0.362 5.147 ( 0.093 0.160 -1.333) 1.346 ======================= Grid point 122 (22/42) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 2.422 7.687 1.346) 8.171 0.681 ( 4.499 6.516 1.737) 8.107 0.880 ( -0.570 6.535 -1.038) 6.642 1.029 ( 6.772 4.994 -0.738) 8.447 1.188 ( 7.771 6.813 -0.856) 10.370 1.355 ( 8.120 3.821 -1.524) 9.103 1.472 ( 1.330 8.199 2.782) 8.760 1.563 ( 7.696 5.436 3.859) 10.181 1.648 ( -0.090 -0.868 -0.515) 1.014 1.702 ( 1.475 1.718 -3.720) 4.355 2.310 ( -1.110 -1.225 6.238) 6.453 2.560 ( -4.079 -4.633 -3.579) 7.135 2.755 ( -2.287 -3.353 1.917) 4.489 2.877 ( -3.325 -4.328 -2.719) 6.097 3.115 ( -3.622 -0.745 2.994) 4.758 3.214 ( 0.220 -3.977 2.078) 4.492 3.282 ( -1.568 0.923 -3.291) 3.761 3.318 ( 1.451 -0.403 -2.093) 2.579 3.698 ( -0.202 0.762 2.426) 2.551 3.743 ( 0.860 -0.475 0.890) 1.326 3.850 ( -3.030 3.312 -0.114) 4.491 3.979 ( 2.836 -2.107 -4.385) 5.631 5.122 ( 0.304 0.317 -0.018) 0.440 5.150 ( 0.064 0.049 -1.088) 1.091 ======================= Grid point 123 (23/42) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 1.584 9.305 0.639) 9.460 0.792 ( 2.304 4.291 1.825) 5.201 0.959 ( 1.150 6.640 -0.938) 6.804 1.144 ( -0.597 7.508 -3.663) 8.375 1.368 ( 5.746 1.954 5.946) 8.496 1.509 ( 4.131 -0.874 -2.406) 4.860 1.576 ( 2.533 3.882 0.422) 4.654 1.651 ( 4.439 2.047 4.027) 6.333 1.745 ( 2.116 0.392 -3.364) 3.994 1.776 ( 7.557 5.694 -1.477) 9.577 2.294 ( -0.549 0.415 4.208) 4.264 2.445 ( -3.786 -3.526 -0.418) 5.190 2.685 ( -1.399 -3.847 -0.793) 4.170 2.774 ( -2.785 -4.244 -2.643) 5.724 3.051 ( -2.963 0.129 3.697) 4.740 3.188 ( 0.857 -2.711 3.633) 4.613 3.268 ( -1.431 1.555 -4.850) 5.290 3.343 ( 1.327 0.118 -2.849) 3.146 3.695 ( -1.057 0.935 3.001) 3.316 3.736 ( -0.511 -1.475 2.693) 3.112 3.813 ( -2.892 1.326 0.407) 3.208 3.989 ( 1.394 -3.254 -3.997) 5.339 5.131 ( 0.323 0.204 -0.062) 0.387 5.150 ( -0.057 -0.122 -0.802) 0.814 ======================= Grid point 124 (24/42) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -5.092 12.536 -0.322) 13.534 0.862 ( 2.670 -0.306 -0.890) 2.831 1.039 ( 1.102 3.719 2.345) 4.532 1.176 ( -3.750 6.779 -3.519) 8.508 1.441 ( 1.003 1.444 6.745) 6.971 1.494 ( -0.164 -2.419 0.456) 2.467 1.633 ( 0.250 2.190 -0.706) 2.314 1.764 ( 1.732 -1.412 -3.355) 4.031 1.819 ( 5.965 1.986 1.668) 6.505 1.917 ( 3.832 0.038 -1.872) 4.265 2.291 ( -1.036 1.665 2.005) 2.805 2.362 ( -1.841 -1.802 0.868) 2.718 2.633 ( 0.796 -4.515 -2.069) 5.030 2.705 ( -0.286 -3.190 -2.528) 4.080 3.016 ( -1.646 1.168 3.980) 4.463 3.186 ( 1.136 -1.634 4.484) 4.906 3.262 ( -1.320 2.002 -5.692) 6.176 3.362 ( 0.603 -0.003 -3.138) 3.196 3.686 ( -1.137 1.473 3.190) 3.693 3.705 ( -0.916 -0.840 5.094) 5.243 3.790 ( -0.689 0.198 -0.241) 0.756 3.974 ( 1.004 -3.048 -4.036) 5.157 5.138 ( 0.261 0.059 -0.203) 0.336 5.146 ( -0.110 -0.198 -0.558) 0.603 ======================= Grid point 132 (25/42) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 2.801 4.852 4.394) 7.120 0.871 ( 5.049 8.745 -5.119) 11.322 1.068 ( 3.690 6.392 3.352) 8.106 1.115 ( 4.652 8.058 4.512) 10.341 1.351 ( 3.495 6.053 -3.253) 7.710 1.418 ( 1.563 2.706 -6.161) 6.909 1.580 ( 2.318 4.016 2.967) 5.505 1.630 ( 0.085 0.147 3.590) 3.594 1.723 ( 1.587 2.748 -1.550) 3.532 1.735 ( 3.557 6.161 -1.218) 7.217 2.301 ( 0.185 0.320 4.217) 4.233 2.462 ( -2.657 -4.602 -0.718) 5.362 2.676 ( -2.481 -4.298 -0.462) 4.984 2.776 ( -3.012 -5.216 -2.860) 6.668 3.098 ( -0.738 -1.278 4.074) 4.333 3.145 ( -1.082 -1.875 3.321) 3.964 3.307 ( 0.447 0.775 -3.288) 3.408 3.315 ( 0.432 0.748 -4.482) 4.564 3.712 ( 0.297 0.515 3.020) 3.078 3.730 ( -0.487 -0.843 1.672) 1.934 3.891 ( -0.297 -0.515 -1.245) 1.380 3.917 ( -1.418 -2.456 -1.888) 3.407 5.129 ( 0.168 0.291 -0.046) 0.339 5.150 ( -0.064 -0.110 -0.851) 0.861 ======================= Grid point 133 (26/42) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 3.725 3.959 5.854) 7.989 1.005 ( 0.675 6.861 -2.457) 7.319 1.133 ( -4.878 11.912 2.447) 13.103 1.292 ( 2.120 6.590 -0.887) 6.979 1.414 ( 1.997 0.828 -2.938) 3.648 1.457 ( 1.744 -1.939 -2.288) 3.470 1.659 ( 1.122 4.087 1.419) 4.470 1.698 ( 5.649 2.185 3.370) 6.932 1.739 ( 1.392 -0.698 -0.558) 1.654 1.853 ( 2.961 0.835 -2.343) 3.867 2.321 ( 0.450 2.272 1.030) 2.535 2.379 ( -2.179 -2.476 0.944) 3.430 2.582 ( -1.827 -5.860 -1.552) 6.331 2.675 ( -1.689 -5.112 -2.984) 6.156 3.065 ( -2.166 1.126 4.305) 4.948 3.139 ( 1.726 -1.803 4.292) 4.965 3.309 ( -1.284 2.070 -5.483) 5.999 3.344 ( 1.459 0.023 -4.355) 4.593 3.707 ( -0.774 -0.885 2.874) 3.106 3.723 ( -0.230 1.221 2.386) 2.690 3.827 ( -3.585 0.050 0.671) 3.648 3.906 ( 2.021 -4.381 -1.859) 5.171 5.134 ( 0.193 0.123 -0.165) 0.282 5.146 ( -0.121 -0.244 -0.626) 0.682 ======================= Grid point 134 (27/42) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -1.201 2.080 4.876) 5.436 1.039 ( -1.082 1.874 1.345) 2.548 1.148 ( -7.272 12.596 1.058) 14.583 1.332 ( -4.081 7.069 -3.680) 8.954 1.452 ( 0.777 -1.345 -1.411) 2.099 1.454 ( 0.291 -0.504 -0.810) 0.998 1.697 ( -2.078 3.600 -0.022) 4.157 1.731 ( 0.802 -1.389 -0.981) 1.880 1.826 ( 1.226 -2.124 1.005) 2.651 1.845 ( 3.203 -5.548 0.546) 6.430 2.341 ( -0.001 0.001 1.110) 1.110 2.350 ( -2.021 3.501 -1.407) 4.280 2.522 ( 3.092 -5.355 -1.183) 6.295 2.630 ( 2.196 -3.804 -3.010) 5.325 3.052 ( -1.207 2.091 4.317) 4.946 3.148 ( 1.128 -1.953 4.597) 5.120 3.308 ( -1.230 2.130 -6.236) 6.704 3.359 ( 0.213 -0.369 -4.406) 4.427 3.693 ( 0.149 -0.258 3.285) 3.298 3.729 ( -1.332 2.306 1.866) 3.252 3.792 ( -0.134 0.232 1.930) 1.948 3.899 ( 2.273 -3.936 -1.948) 4.945 5.137 ( 0.033 -0.058 -0.281) 0.289 5.142 ( 0.086 -0.148 -0.483) 0.513 ======================= Grid point 144 (28/42) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 2.936 5.086 7.022) 9.154 1.032 ( -1.492 -2.584 4.257) 5.198 1.375 ( 3.777 6.543 -1.472) 7.697 1.391 ( 1.644 2.847 -4.707) 5.742 1.422 ( 1.597 2.767 -1.886) 3.710 1.451 ( -0.153 -0.264 -3.320) 3.334 1.706 ( 1.036 1.795 1.551) 2.589 1.724 ( -0.189 -0.328 0.695) 0.792 1.767 ( 1.620 2.805 0.179) 3.244 1.800 ( -2.939 -5.091 -1.041) 5.970 2.354 ( 0.061 0.106 2.577) 2.580 2.387 ( 2.039 3.531 -2.106) 4.589 2.464 ( -2.749 -4.761 -2.011) 5.854 2.576 ( -2.165 -3.750 -3.021) 5.280 3.087 ( 0.432 0.748 4.483) 4.565 3.115 ( -0.359 -0.621 4.472) 4.529 3.339 ( 0.296 0.512 -6.116) 6.145 3.347 ( 0.222 0.384 -5.346) 5.364 3.691 ( -0.252 -0.436 2.017) 2.079 3.758 ( 1.191 2.064 1.413) 2.770 3.821 ( -0.897 -1.554 2.114) 2.773 3.824 ( -1.189 -2.059 0.087) 2.379 5.136 ( 0.074 0.128 -0.303) 0.337 5.141 ( -0.127 -0.219 -0.470) 0.534 ======================= Grid point 218 (29/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 -0.000 -12.673) 12.673 0.573 ( -0.000 -0.000 -12.673) 12.673 0.573 ( -0.000 0.000 12.673) 12.673 0.573 ( -0.000 0.000 12.673) 12.673 0.856 ( 0.000 0.000 -17.970) 17.970 0.856 ( 0.000 0.000 17.970) 17.970 1.440 ( 0.000 -0.000 -7.068) 7.068 1.440 ( 0.000 0.000 -7.068) 7.068 1.440 ( 0.000 0.000 7.068) 7.068 1.440 ( 0.000 0.000 7.068) 7.068 2.770 ( 0.000 0.000 -0.330) 0.330 2.770 ( -0.000 -0.000 0.330) 0.330 2.987 ( -0.000 -0.000 -2.194) 2.194 2.987 ( 0.000 -0.000 2.194) 2.194 3.279 ( -0.000 0.000 -1.258) 1.258 3.279 ( 0.000 0.000 -1.258) 1.258 3.279 ( -0.000 0.000 1.258) 1.258 3.279 ( 0.000 -0.000 1.258) 1.258 3.673 ( -0.000 0.000 -0.184) 0.184 3.673 ( 0.000 -0.000 -0.184) 0.184 3.673 ( 0.000 -0.000 0.184) 0.184 3.673 ( 0.000 0.000 0.184) 0.184 5.115 ( 0.000 -0.000 -0.949) 0.949 5.115 ( 0.000 0.000 0.949) 0.949 ======================= Grid point 220 (30/42) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 1.218 0.703 -11.921) 12.004 0.588 ( 1.218 0.703 11.921) 12.004 0.605 ( 3.384 1.954 -11.899) 12.524 0.605 ( 3.384 1.954 11.899) 12.524 0.955 ( 7.419 4.283 -12.393) 15.066 0.955 ( 7.419 4.283 12.393) 15.066 1.460 ( 1.571 0.907 -7.724) 7.934 1.460 ( 1.571 0.907 7.724) 7.934 1.487 ( 3.539 2.043 -6.504) 7.681 1.487 ( 3.539 2.043 6.504) 7.681 2.657 ( -6.986 -4.034 -5.276) 9.639 2.657 ( -6.986 -4.034 5.276) 9.639 2.958 ( -2.359 -1.362 -2.790) 3.899 2.958 ( -2.359 -1.362 2.790) 3.899 3.255 ( -1.803 -1.041 -2.028) 2.907 3.255 ( -1.803 -1.041 2.028) 2.907 3.298 ( 0.611 0.353 -0.573) 0.909 3.298 ( 0.611 0.353 0.573) 0.909 3.691 ( 1.291 0.746 -0.858) 1.720 3.691 ( 1.291 0.746 0.858) 1.720 3.753 ( 5.267 3.041 -2.326) 6.511 3.753 ( 5.267 3.041 2.326) 6.511 5.117 ( 0.194 0.112 -0.922) 0.949 5.117 ( 0.194 0.112 0.922) 0.949 ======================= Grid point 222 (31/42) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 2.142 1.237 -9.995) 10.296 0.629 ( 2.142 1.237 9.995) 10.296 0.736 ( 6.873 3.968 -7.726) 11.076 0.736 ( 6.873 3.968 7.726) 11.076 1.178 ( 10.808 6.240 -6.621) 14.128 1.178 ( 10.808 6.240 6.621) 14.128 1.510 ( 2.533 1.462 -8.753) 9.228 1.510 ( 2.533 1.462 8.753) 9.228 1.583 ( 4.001 2.310 -4.399) 6.380 1.583 ( 4.001 2.310 4.399) 6.380 2.512 ( -4.740 -2.737 -7.233) 9.071 2.512 ( -4.740 -2.737 7.233) 9.071 2.881 ( -3.860 -2.228 -3.236) 5.508 2.881 ( -3.860 -2.228 3.236) 5.508 3.204 ( -2.278 -1.315 -3.563) 4.429 3.204 ( -2.278 -1.315 3.563) 4.429 3.297 ( -0.447 -0.258 -1.304) 1.402 3.297 ( -0.447 -0.258 1.304) 1.402 3.722 ( 1.101 0.636 -1.682) 2.108 3.722 ( 1.101 0.636 1.682) 2.108 3.860 ( 3.065 1.770 -5.019) 6.142 3.860 ( 3.065 1.770 5.019) 6.142 5.124 ( 0.348 0.201 -0.841) 0.932 5.124 ( 0.348 0.201 0.841) 0.932 ======================= Grid point 224 (32/42) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 2.242 1.294 -7.697) 8.120 0.683 ( 2.242 1.294 7.697) 8.120 0.900 ( 6.447 3.722 -6.714) 10.025 0.900 ( 6.447 3.722 6.714) 10.025 1.436 ( 9.465 5.465 -2.724) 11.264 1.436 ( 9.465 5.465 2.724) 11.264 1.574 ( 2.603 1.503 -9.157) 9.637 1.574 ( 2.603 1.503 9.157) 9.637 1.670 ( 3.808 2.198 -0.880) 4.484 1.670 ( 3.808 2.198 0.880) 4.484 2.426 ( -2.730 -1.576 -5.819) 6.618 2.426 ( -2.730 -1.576 5.819) 6.618 2.783 ( -4.148 -2.395 -3.006) 5.655 2.783 ( -4.148 -2.395 3.006) 5.655 3.153 ( -1.925 -1.111 -4.993) 5.465 3.153 ( -1.925 -1.111 4.993) 5.465 3.289 ( -0.095 -0.055 -2.711) 2.713 3.289 ( -0.095 -0.055 2.711) 2.713 3.738 ( 0.278 0.160 -2.347) 2.369 3.738 ( 0.278 0.160 2.347) 2.369 3.896 ( 0.105 0.061 -6.619) 6.620 3.896 ( 0.105 0.061 6.619) 6.620 5.132 ( 0.292 0.169 -0.655) 0.737 5.132 ( 0.292 0.169 0.655) 0.737 ======================= Grid point 226 (33/42) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 1.397 0.807 -5.854) 6.072 0.728 ( 1.397 0.807 5.854) 6.072 1.031 ( 4.300 2.483 -4.599) 6.768 1.031 ( 4.300 2.483 4.599) 6.768 1.557 ( 1.049 0.606 -1.680) 2.071 1.557 ( 1.049 0.606 1.680) 2.071 1.627 ( 1.683 0.972 -8.999) 9.206 1.627 ( 1.683 0.972 8.999) 9.206 1.806 ( 6.673 3.853 -3.044) 8.285 1.806 ( 6.673 3.853 3.044) 8.285 2.370 ( -2.026 -1.170 -3.719) 4.394 2.370 ( -2.026 -1.170 3.719) 4.394 2.698 ( -2.639 -1.524 -2.500) 3.942 2.698 ( -2.639 -1.524 2.500) 3.942 3.115 ( -1.122 -0.648 -5.952) 6.091 3.115 ( -1.122 -0.648 5.952) 6.091 3.294 ( 0.474 0.274 -3.656) 3.697 3.294 ( 0.474 0.274 3.656) 3.697 3.738 ( -0.154 -0.089 -2.825) 2.831 3.738 ( -0.154 -0.089 2.825) 2.831 3.879 ( -1.096 -0.633 -7.535) 7.640 3.879 ( -1.096 -0.633 7.535) 7.640 5.137 ( 0.125 0.072 -0.375) 0.402 5.137 ( 0.125 0.072 0.375) 0.402 ======================= Grid point 228 (34/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 0.000 0.000 -5.132) 5.132 0.746 ( 0.000 0.000 5.132) 5.132 1.087 ( 0.000 0.000 -1.022) 1.022 1.087 ( 0.000 0.000 1.022) 1.022 1.558 ( 0.000 0.000 -3.409) 3.409 1.558 ( 0.000 0.000 3.409) 3.409 1.648 ( 0.000 0.000 -8.844) 8.844 1.648 ( 0.000 0.000 8.844) 8.844 1.900 ( 0.000 0.000 -2.411) 2.411 1.900 ( 0.000 0.000 2.411) 2.411 2.341 ( 0.000 0.000 -2.605) 2.605 2.341 ( 0.000 0.000 2.605) 2.605 2.666 ( 0.000 0.000 -2.240) 2.240 2.666 ( 0.000 0.000 2.240) 2.240 3.102 ( 0.000 0.000 -6.286) 6.286 3.102 ( 0.000 0.000 6.286) 6.286 3.302 ( 0.000 0.000 -3.815) 3.815 3.302 ( 0.000 0.000 3.815) 3.815 3.736 ( 0.000 0.000 -3.009) 3.009 3.736 ( 0.000 0.000 3.009) 3.009 3.863 ( 0.000 0.000 -7.801) 7.801 3.863 ( 0.000 0.000 7.801) 7.801 5.138 ( 0.000 0.000 -0.140) 0.140 5.138 ( 0.000 0.000 0.140) 0.140 ======================= Grid point 242 (35/42) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.826 1.431 -0.610) 1.761 0.567 ( 0.826 1.431 0.610) 1.761 0.775 ( 5.806 10.057 -1.788) 11.750 0.775 ( 5.806 10.057 1.788) 11.750 1.072 ( 3.860 6.686 -8.782) 11.693 1.072 ( 3.860 6.686 8.782) 11.693 1.512 ( 2.137 3.701 -3.216) 5.348 1.512 ( 2.137 3.701 3.216) 5.348 1.547 ( 2.082 3.606 -2.787) 5.010 1.547 ( 2.082 3.606 2.787) 5.010 2.545 ( -3.195 -5.534 -7.219) 9.641 2.545 ( -3.195 -5.534 7.219) 9.641 2.904 ( -2.138 -3.703 -3.203) 5.342 2.904 ( -2.138 -3.703 3.203) 5.342 3.232 ( -0.723 -1.252 -2.659) 3.027 3.232 ( -0.723 -1.252 2.659) 3.027 3.286 ( -0.745 -1.290 -0.521) 1.578 3.286 ( -0.745 -1.290 0.521) 1.578 3.719 ( 0.914 1.583 -0.842) 2.012 3.719 ( 0.914 1.583 0.842) 2.012 3.834 ( 2.148 3.720 -2.558) 5.000 3.834 ( 2.148 3.720 2.558) 5.000 5.122 ( 0.184 0.318 -0.872) 0.946 5.122 ( 0.184 0.318 0.872) 0.946 ======================= Grid point 244 (36/42) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 4.324 4.024 -3.053) 6.649 0.651 ( 4.324 4.024 3.053) 6.649 0.944 ( -0.426 12.194 -5.319) 13.310 0.944 ( -0.426 12.194 5.319) 13.310 1.256 ( 11.655 1.832 -5.756) 13.127 1.256 ( 11.655 1.832 5.756) 13.127 1.586 ( 1.010 4.783 -6.014) 7.750 1.586 ( 1.010 4.783 6.014) 7.750 1.630 ( 3.378 2.414 -2.112) 4.658 1.630 ( 3.378 2.414 2.112) 4.658 2.451 ( -2.406 -2.785 -6.500) 7.469 2.451 ( -2.406 -2.785 6.500) 7.469 2.812 ( -3.206 -4.393 -3.213) 6.317 2.812 ( -3.206 -4.393 3.213) 6.317 3.195 ( -2.792 0.357 -4.366) 5.195 3.195 ( -2.792 0.357 4.366) 5.195 3.266 ( 0.963 -2.293 -2.610) 3.605 3.266 ( 0.963 -2.293 2.610) 3.605 3.743 ( 0.122 1.099 -1.317) 1.720 3.743 ( 0.122 1.099 1.317) 1.720 3.885 ( 0.984 0.439 -3.779) 3.929 3.885 ( 0.984 0.439 3.779) 3.929 5.129 ( 0.251 0.259 -0.737) 0.821 5.129 ( 0.251 0.259 0.737) 0.821 ======================= Grid point 246 (37/42) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 1.278 6.968 -2.445) 7.494 0.766 ( 1.278 6.968 2.445) 7.494 1.038 ( -0.138 8.265 -6.079) 10.260 1.038 ( -0.138 8.265 6.079) 10.260 1.455 ( 8.133 -1.698 -2.882) 8.794 1.455 ( 8.133 -1.698 2.882) 8.794 1.645 ( 0.516 3.481 -5.314) 6.374 1.645 ( 0.516 3.481 5.314) 6.374 1.729 ( 5.390 3.419 -3.037) 7.069 1.729 ( 5.390 3.419 3.037) 7.069 2.392 ( -1.977 -1.730 -4.403) 5.127 2.392 ( -1.977 -1.730 4.403) 5.127 2.710 ( -2.552 -4.520 -2.901) 5.946 2.710 ( -2.552 -4.520 2.901) 5.946 3.151 ( -2.538 0.822 -5.637) 6.237 3.151 ( -2.538 0.822 5.637) 6.237 3.271 ( 1.497 -1.320 -3.881) 4.364 3.271 ( 1.497 -1.320 3.881) 4.364 3.747 ( -0.493 0.444 -1.655) 1.783 3.747 ( -0.493 0.444 1.655) 1.783 3.883 ( -0.443 -1.153 -5.520) 5.657 3.883 ( -0.443 -1.153 5.520) 5.657 5.135 ( 0.176 0.076 -0.502) 0.537 5.135 ( 0.176 0.076 0.502) 0.537 ======================= Grid point 248 (38/42) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -2.940 7.943 -1.476) 8.598 0.828 ( -2.940 7.943 1.476) 8.598 1.110 ( -0.178 4.908 -3.559) 6.065 1.110 ( -0.178 4.908 3.559) 6.065 1.509 ( 2.479 -3.630 -0.381) 4.412 1.509 ( 2.479 -3.630 0.381) 4.412 1.672 ( -0.575 2.191 -4.660) 5.181 1.672 ( -0.575 2.191 4.660) 5.181 1.866 ( 4.616 1.455 -2.626) 5.507 1.866 ( 4.616 1.455 2.626) 5.507 2.344 ( -1.213 -1.188 -2.477) 3.003 2.344 ( -1.213 -1.188 2.477) 3.003 2.642 ( 0.083 -3.782 -2.732) 4.666 2.642 ( 0.083 -3.782 2.732) 4.666 3.126 ( -1.594 1.510 -6.267) 6.640 3.126 ( -1.594 1.510 6.267) 6.640 3.285 ( 1.188 -1.022 -4.226) 4.507 3.285 ( 1.188 -1.022 4.226) 4.507 3.741 ( -0.378 0.201 -1.773) 1.824 3.741 ( -0.378 0.201 1.773) 1.824 3.861 ( -0.370 -0.983 -6.276) 6.363 3.861 ( -0.370 -0.983 6.276) 6.363 5.137 ( 0.090 -0.066 -0.220) 0.247 5.137 ( 0.090 -0.066 0.220) 0.247 ======================= Grid point 264 (39/42) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 4.543 7.869 -3.408) 9.704 0.786 ( 4.543 7.869 3.408) 9.704 1.155 ( 3.632 6.290 -2.322) 7.626 1.155 ( 3.632 6.290 2.322) 7.626 1.307 ( 2.577 4.464 -1.510) 5.371 1.307 ( 2.577 4.464 1.510) 5.371 1.660 ( 1.485 2.572 -4.070) 5.038 1.660 ( 1.485 2.572 4.070) 5.038 1.698 ( 2.203 3.816 -2.557) 5.094 1.698 ( 2.203 3.816 2.557) 5.094 2.401 ( -1.245 -2.156 -4.672) 5.293 2.401 ( -1.245 -2.156 4.672) 5.293 2.708 ( -3.109 -5.385 -3.099) 6.948 2.708 ( -3.109 -5.385 3.099) 6.948 3.202 ( -0.373 -0.646 -5.211) 5.264 3.202 ( -0.373 -0.646 5.211) 5.264 3.228 ( -0.197 -0.341 -3.719) 3.740 3.228 ( -0.197 -0.341 3.719) 3.740 3.756 ( 0.028 0.049 -0.172) 0.182 3.756 ( 0.028 0.049 0.172) 0.182 3.879 ( -0.500 -0.866 -0.877) 1.330 3.879 ( -0.500 -0.866 0.877) 1.330 5.133 ( 0.082 0.142 -0.550) 0.574 5.133 ( 0.082 0.142 0.550) 0.574 ======================= Grid point 266 (40/42) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 1.745 8.065 -4.631) 9.462 0.933 ( 1.745 8.065 4.631) 9.462 1.218 ( -3.346 8.723 -5.323) 10.753 1.218 ( -3.346 8.723 5.323) 10.753 1.405 ( 5.279 -2.721 -2.197) 6.332 1.405 ( 5.279 -2.721 2.197) 6.332 1.700 ( 0.050 1.969 -2.101) 2.879 1.700 ( 0.050 1.969 2.101) 2.879 1.786 ( 4.533 1.441 -3.788) 6.081 1.786 ( 4.533 1.441 3.788) 6.081 2.360 ( -1.429 -1.021 -2.330) 2.918 2.360 ( -1.429 -1.021 2.330) 2.918 2.603 ( -1.723 -5.567 -3.246) 6.670 2.603 ( -1.723 -5.567 3.246) 6.670 3.178 ( -2.010 1.488 -5.969) 6.471 3.178 ( -2.010 1.488 5.969) 6.471 3.244 ( 1.869 -1.160 -4.867) 5.341 3.244 ( 1.869 -1.160 4.867) 5.341 3.749 ( -0.457 -0.295 -0.675) 0.867 3.749 ( -0.457 -0.295 0.675) 0.867 3.857 ( -0.519 -1.127 -2.366) 2.672 3.857 ( -0.519 -1.127 2.366) 2.672 5.135 ( 0.051 -0.049 -0.310) 0.318 5.135 ( 0.051 -0.049 0.310) 0.318 ======================= Grid point 268 (41/42) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -3.743 6.483 -4.821) 8.904 0.993 ( -3.743 6.483 4.821) 8.904 1.235 ( -3.974 6.882 -5.556) 9.697 1.235 ( -3.974 6.882 5.556) 9.697 1.434 ( 1.764 -3.055 -0.246) 3.536 1.434 ( 1.764 -3.055 0.246) 3.536 1.708 ( -0.757 1.312 -1.020) 1.826 1.708 ( -0.757 1.312 1.020) 1.826 1.846 ( 2.004 -3.471 -0.593) 4.052 1.846 ( 2.004 -3.471 0.593) 4.052 2.339 ( -0.611 1.058 -0.504) 1.322 2.339 ( -0.611 1.058 0.504) 1.322 2.554 ( 2.482 -4.300 -3.648) 6.161 2.554 ( 2.482 -4.300 3.648) 6.161 3.167 ( -1.273 2.204 -6.384) 6.873 3.167 ( -1.273 2.204 6.384) 6.873 3.257 ( 0.962 -1.667 -5.116) 5.467 3.257 ( 0.962 -1.667 5.116) 5.467 3.742 ( 0.073 -0.127 -0.940) 0.952 3.742 ( 0.073 -0.127 0.940) 0.952 3.845 ( 0.240 -0.416 -2.914) 2.953 3.845 ( 0.240 -0.416 2.914) 2.953 5.135 ( 0.062 -0.108 -0.123) 0.175 5.135 ( 0.062 -0.108 0.123) 0.175 ======================= Grid point 288 (42/42) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 2.164 3.748 -4.283) 6.089 1.063 ( 2.164 3.748 4.283) 6.089 1.323 ( -0.378 -0.655 -1.425) 1.614 1.323 ( -0.378 -0.655 1.425) 1.614 1.407 ( 2.438 4.222 -0.289) 4.884 1.407 ( 2.438 4.222 0.289) 4.884 1.729 ( 0.450 0.779 -0.447) 1.004 1.729 ( 0.450 0.779 0.447) 1.004 1.778 ( -0.895 -1.550 -0.886) 1.997 1.778 ( -0.895 -1.550 0.886) 1.997 2.365 ( 0.802 1.390 -0.339) 1.640 2.365 ( 0.802 1.390 0.339) 1.640 2.496 ( -2.345 -4.061 -4.108) 6.235 2.496 ( -2.345 -4.061 4.108) 6.235 3.203 ( 0.418 0.724 -6.103) 6.160 3.203 ( 0.418 0.724 6.103) 6.160 3.227 ( -0.251 -0.435 -5.594) 5.616 3.227 ( -0.251 -0.435 5.594) 5.616 3.739 ( -0.227 -0.393 -2.290) 2.334 3.739 ( -0.227 -0.393 2.290) 2.334 3.842 ( -0.202 -0.350 -0.408) 0.575 3.842 ( -0.202 -0.350 0.408) 0.575 5.133 ( -0.026 -0.045 -0.112) 0.123 5.133 ( -0.026 -0.045 0.112) 0.123 =================== 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 3/9600 10.0 13.777 13.777 11.887 0.000 -0.000 -0.000 3/9600 20.0 5.924 5.924 4.169 0.000 -0.000 -0.000 3/9600 30.0 3.668 3.668 2.417 0.000 -0.000 -0.000 3/9600 40.0 2.578 2.578 1.655 0.000 -0.000 -0.000 3/9600 50.0 1.971 1.971 1.254 0.000 -0.000 -0.000 3/9600 60.0 1.594 1.594 1.012 0.000 -0.000 -0.000 3/9600 70.0 1.339 1.339 0.850 0.000 -0.000 -0.000 3/9600 80.0 1.155 1.155 0.734 0.000 -0.000 -0.000 3/9600 90.0 1.017 1.017 0.647 0.000 -0.000 -0.000 3/9600 100.0 0.908 0.908 0.579 0.000 -0.000 -0.000 3/9600 110.0 0.821 0.821 0.524 0.000 -0.000 -0.000 3/9600 120.0 0.750 0.750 0.478 0.000 -0.000 -0.000 3/9600 130.0 0.690 0.690 0.441 0.000 -0.000 -0.000 3/9600 140.0 0.639 0.639 0.408 0.000 -0.000 -0.000 3/9600 150.0 0.595 0.595 0.380 0.000 -0.000 -0.000 3/9600 160.0 0.557 0.557 0.356 0.000 -0.000 -0.000 3/9600 170.0 0.524 0.524 0.335 0.000 -0.000 -0.000 3/9600 180.0 0.494 0.494 0.316 0.000 -0.000 -0.000 3/9600 190.0 0.467 0.467 0.299 0.000 -0.000 -0.000 3/9600 200.0 0.444 0.444 0.284 0.000 -0.000 -0.000 3/9600 210.0 0.422 0.422 0.271 0.000 -0.000 -0.000 3/9600 220.0 0.403 0.403 0.258 0.000 -0.000 -0.000 3/9600 230.0 0.385 0.385 0.247 0.000 -0.000 -0.000 3/9600 240.0 0.369 0.369 0.237 0.000 -0.000 -0.000 3/9600 250.0 0.354 0.354 0.227 0.000 -0.000 -0.000 3/9600 260.0 0.340 0.340 0.218 0.000 -0.000 -0.000 3/9600 270.0 0.328 0.328 0.210 0.000 -0.000 -0.000 3/9600 280.0 0.316 0.316 0.203 0.000 -0.000 -0.000 3/9600 290.0 0.305 0.305 0.196 0.000 -0.000 -0.000 3/9600 300.0 0.295 0.295 0.189 0.000 -0.000 -0.000 3/9600 310.0 0.285 0.285 0.183 0.000 -0.000 -0.000 3/9600 320.0 0.276 0.276 0.177 0.000 -0.000 -0.000 3/9600 330.0 0.268 0.268 0.172 0.000 -0.000 -0.000 3/9600 340.0 0.260 0.260 0.167 0.000 -0.000 -0.000 3/9600 350.0 0.252 0.252 0.162 0.000 -0.000 -0.000 3/9600 360.0 0.245 0.245 0.158 0.000 -0.000 -0.000 3/9600 370.0 0.239 0.239 0.153 0.000 -0.000 -0.000 3/9600 380.0 0.232 0.232 0.149 0.000 -0.000 -0.000 3/9600 390.0 0.227 0.227 0.145 0.000 -0.000 -0.000 3/9600 400.0 0.221 0.221 0.142 0.000 -0.000 -0.000 3/9600 410.0 0.215 0.215 0.138 0.000 -0.000 -0.000 3/9600 420.0 0.210 0.210 0.135 0.000 -0.000 -0.000 3/9600 430.0 0.205 0.205 0.132 0.000 -0.000 -0.000 3/9600 440.0 0.201 0.201 0.129 0.000 -0.000 -0.000 3/9600 450.0 0.196 0.196 0.126 0.000 -0.000 -0.000 3/9600 460.0 0.192 0.192 0.123 0.000 -0.000 -0.000 3/9600 470.0 0.188 0.188 0.121 0.000 -0.000 -0.000 3/9600 480.0 0.184 0.184 0.118 0.000 -0.000 -0.000 3/9600 490.0 0.180 0.180 0.116 0.000 -0.000 -0.000 3/9600 500.0 0.177 0.177 0.113 0.000 -0.000 -0.000 3/9600 510.0 0.173 0.173 0.111 0.000 -0.000 -0.000 3/9600 520.0 0.170 0.170 0.109 0.000 -0.000 -0.000 3/9600 530.0 0.167 0.167 0.107 0.000 -0.000 -0.000 3/9600 540.0 0.164 0.164 0.105 0.000 -0.000 -0.000 3/9600 550.0 0.161 0.161 0.103 0.000 -0.000 -0.000 3/9600 560.0 0.158 0.158 0.101 0.000 -0.000 -0.000 3/9600 570.0 0.155 0.155 0.100 0.000 -0.000 -0.000 3/9600 580.0 0.152 0.152 0.098 0.000 -0.000 -0.000 3/9600 590.0 0.150 0.150 0.096 0.000 -0.000 -0.000 3/9600 600.0 0.147 0.147 0.095 0.000 -0.000 -0.000 3/9600 610.0 0.145 0.145 0.093 0.000 -0.000 -0.000 3/9600 620.0 0.142 0.142 0.092 0.000 -0.000 -0.000 3/9600 630.0 0.140 0.140 0.090 0.000 -0.000 -0.000 3/9600 640.0 0.138 0.138 0.089 0.000 -0.000 -0.000 3/9600 650.0 0.136 0.136 0.087 0.000 -0.000 -0.000 3/9600 660.0 0.134 0.134 0.086 0.000 -0.000 -0.000 3/9600 670.0 0.132 0.132 0.085 0.000 -0.000 -0.000 3/9600 680.0 0.130 0.130 0.083 0.000 -0.000 -0.000 3/9600 690.0 0.128 0.128 0.082 0.000 -0.000 -0.000 3/9600 700.0 0.126 0.126 0.081 0.000 -0.000 -0.000 3/9600 710.0 0.124 0.124 0.080 0.000 -0.000 -0.000 3/9600 720.0 0.123 0.123 0.079 0.000 -0.000 -0.000 3/9600 730.0 0.121 0.121 0.078 0.000 -0.000 -0.000 3/9600 740.0 0.119 0.119 0.077 0.000 -0.000 -0.000 3/9600 750.0 0.118 0.118 0.076 0.000 -0.000 -0.000 3/9600 760.0 0.116 0.116 0.075 0.000 -0.000 -0.000 3/9600 770.0 0.115 0.115 0.074 0.000 -0.000 -0.000 3/9600 780.0 0.113 0.113 0.073 0.000 -0.000 -0.000 3/9600 790.0 0.112 0.112 0.072 0.000 -0.000 -0.000 3/9600 800.0 0.110 0.110 0.071 0.000 -0.000 -0.000 3/9600 810.0 0.109 0.109 0.070 0.000 -0.000 -0.000 3/9600 820.0 0.108 0.108 0.069 0.000 -0.000 -0.000 3/9600 830.0 0.106 0.106 0.068 0.000 -0.000 -0.000 3/9600 840.0 0.105 0.105 0.068 0.000 -0.000 -0.000 3/9600 850.0 0.104 0.104 0.067 0.000 -0.000 -0.000 3/9600 860.0 0.103 0.103 0.066 0.000 -0.000 -0.000 3/9600 870.0 0.101 0.101 0.065 0.000 -0.000 -0.000 3/9600 880.0 0.100 0.100 0.065 0.000 -0.000 -0.000 3/9600 890.0 0.099 0.099 0.064 0.000 -0.000 -0.000 3/9600 900.0 0.098 0.098 0.063 0.000 -0.000 -0.000 3/9600 910.0 0.097 0.097 0.062 0.000 -0.000 -0.000 3/9600 920.0 0.096 0.096 0.062 0.000 -0.000 -0.000 3/9600 930.0 0.095 0.095 0.061 0.000 -0.000 -0.000 3/9600 940.0 0.094 0.094 0.060 0.000 -0.000 -0.000 3/9600 950.0 0.093 0.093 0.060 0.000 -0.000 -0.000 3/9600 960.0 0.092 0.092 0.059 0.000 -0.000 -0.000 3/9600 970.0 0.091 0.091 0.059 0.000 -0.000 -0.000 3/9600 980.0 0.090 0.090 0.058 0.000 -0.000 -0.000 3/9600 990.0 0.089 0.089 0.057 0.000 -0.000 -0.000 3/9600 1000.0 0.088 0.088 0.057 0.000 -0.000 -0.000 3/9600 Thermal conductivity related properties were written into "kappa-m10104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:03:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|