----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:37:34]------------------------- 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 4.659536479333021 0.000000000000000 0.000000000000000 b -2.329768239666509 4.035276960962699 0.000000000000000 c 0.000000000000000 0.000000000000000 10.534202680000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 *3 Na 0.33333333333333 0.66666666666667 0.25000000000000 22.990 4 Na 0.66666666666667 0.33333333333333 0.75000000000000 22.990 *5 Se 0.33333333333333 0.66666666666667 0.63347519221951 78.960 6 Se 0.66666666666667 0.33333333333333 0.13347519221952 78.960 7 Se 0.66666666666667 0.33333333333333 0.36652480778049 78.960 8 Se 0.33333333333333 0.66666666666667 0.86652480778049 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.659536479333021 0.000000000000000 0.000000000000000 b -2.329768239666509 4.035276960962699 0.000000000000000 c 0.000000000000000 0.000000000000000 10.534202680000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 *3 Na 0.33333333333333 0.66666666666667 0.25000000000000 22.990 > 3 4 Na 0.66666666666667 0.33333333333333 0.75000000000000 22.990 > 4 *5 Se 0.33333333333333 0.66666666666667 0.63347519221951 78.960 > 5 6 Se 0.66666666666667 0.33333333333333 0.13347519221952 78.960 > 6 7 Se 0.66666666666667 0.33333333333333 0.36652480778049 78.960 > 7 8 Se 0.33333333333333 0.66666666666667 0.86652480778049 78.960 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.978609437999065 0.000000000000000 0.000000000000000 b -6.989304718999527 12.105830882888098 0.000000000000000 c 0.000000000000000 0.000000000000000 21.068405360000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 1 5 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 1 6 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 1 7 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 1 8 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 1 9 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 1 10 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 11 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 12 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 13 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 14 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 15 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 16 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 17 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 18 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 19 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 2 20 Na 0.33333333333333 0.00000000000000 0.25000000000000 22.990 > 2 21 Na 0.66666666666667 0.00000000000000 0.25000000000000 22.990 > 2 22 Na 0.00000000000000 0.33333333333333 0.25000000000000 22.990 > 2 23 Na 0.33333333333333 0.33333333333333 0.25000000000000 22.990 > 2 24 Na 0.66666666666667 0.33333333333333 0.25000000000000 22.990 > 2 25 Na 0.00000000000000 0.66666666666667 0.25000000000000 22.990 > 2 26 Na 0.33333333333333 0.66666666666667 0.25000000000000 22.990 > 2 27 Na 0.66666666666667 0.66666666666667 0.25000000000000 22.990 > 2 28 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 29 Na 0.33333333333333 0.00000000000000 0.75000000000000 22.990 > 2 30 Na 0.66666666666667 0.00000000000000 0.75000000000000 22.990 > 2 31 Na 0.00000000000000 0.33333333333333 0.75000000000000 22.990 > 2 32 Na 0.33333333333333 0.33333333333333 0.75000000000000 22.990 > 2 33 Na 0.66666666666667 0.33333333333333 0.75000000000000 22.990 > 2 34 Na 0.00000000000000 0.66666666666667 0.75000000000000 22.990 > 2 35 Na 0.33333333333333 0.66666666666667 0.75000000000000 22.990 > 2 36 Na 0.66666666666667 0.66666666666667 0.75000000000000 22.990 > 2 *37 Na 0.11111111111111 0.22222222222222 0.12500000000000 22.990 > 3 38 Na 0.44444444444444 0.22222222222222 0.12500000000000 22.990 > 3 39 Na 0.77777777777778 0.22222222222222 0.12500000000000 22.990 > 3 40 Na 0.11111111111111 0.55555555555556 0.12500000000000 22.990 > 3 41 Na 0.44444444444444 0.55555555555556 0.12500000000000 22.990 > 3 42 Na 0.77777777777778 0.55555555555556 0.12500000000000 22.990 > 3 43 Na 0.11111111111111 0.88888888888889 0.12500000000000 22.990 > 3 44 Na 0.44444444444444 0.88888888888889 0.12500000000000 22.990 > 3 45 Na 0.77777777777778 0.88888888888889 0.12500000000000 22.990 > 3 46 Na 0.11111111111111 0.22222222222222 0.62500000000000 22.990 > 3 47 Na 0.44444444444444 0.22222222222222 0.62500000000000 22.990 > 3 48 Na 0.77777777777778 0.22222222222222 0.62500000000000 22.990 > 3 49 Na 0.11111111111111 0.55555555555556 0.62500000000000 22.990 > 3 50 Na 0.44444444444444 0.55555555555556 0.62500000000000 22.990 > 3 51 Na 0.77777777777778 0.55555555555556 0.62500000000000 22.990 > 3 52 Na 0.11111111111111 0.88888888888889 0.62500000000000 22.990 > 3 53 Na 0.44444444444444 0.88888888888889 0.62500000000000 22.990 > 3 54 Na 0.77777777777778 0.88888888888889 0.62500000000000 22.990 > 3 55 Na 0.22222222222222 0.11111111111111 0.37500000000000 22.990 > 4 56 Na 0.55555555555556 0.11111111111111 0.37500000000000 22.990 > 4 57 Na 0.88888888888889 0.11111111111111 0.37500000000000 22.990 > 4 58 Na 0.22222222222222 0.44444444444444 0.37500000000000 22.990 > 4 59 Na 0.55555555555556 0.44444444444444 0.37500000000000 22.990 > 4 60 Na 0.88888888888889 0.44444444444444 0.37500000000000 22.990 > 4 61 Na 0.22222222222222 0.77777777777778 0.37500000000000 22.990 > 4 62 Na 0.55555555555556 0.77777777777778 0.37500000000000 22.990 > 4 63 Na 0.88888888888889 0.77777777777778 0.37500000000000 22.990 > 4 64 Na 0.22222222222222 0.11111111111111 0.87500000000000 22.990 > 4 65 Na 0.55555555555556 0.11111111111111 0.87500000000000 22.990 > 4 66 Na 0.88888888888889 0.11111111111111 0.87500000000000 22.990 > 4 67 Na 0.22222222222222 0.44444444444444 0.87500000000000 22.990 > 4 68 Na 0.55555555555556 0.44444444444444 0.87500000000000 22.990 > 4 69 Na 0.88888888888889 0.44444444444444 0.87500000000000 22.990 > 4 70 Na 0.22222222222222 0.77777777777778 0.87500000000000 22.990 > 4 71 Na 0.55555555555556 0.77777777777778 0.87500000000000 22.990 > 4 72 Na 0.88888888888889 0.77777777777778 0.87500000000000 22.990 > 4 *73 Se 0.11111111111111 0.22222222222222 0.31673759610976 78.960 > 5 74 Se 0.44444444444444 0.22222222222222 0.31673759610976 78.960 > 5 75 Se 0.77777777777778 0.22222222222222 0.31673759610976 78.960 > 5 76 Se 0.11111111111111 0.55555555555556 0.31673759610976 78.960 > 5 77 Se 0.44444444444444 0.55555555555556 0.31673759610976 78.960 > 5 78 Se 0.77777777777778 0.55555555555556 0.31673759610976 78.960 > 5 79 Se 0.11111111111111 0.88888888888889 0.31673759610976 78.960 > 5 80 Se 0.44444444444444 0.88888888888889 0.31673759610976 78.960 > 5 81 Se 0.77777777777778 0.88888888888889 0.31673759610976 78.960 > 5 82 Se 0.11111111111111 0.22222222222222 0.81673759610976 78.960 > 5 83 Se 0.44444444444444 0.22222222222222 0.81673759610976 78.960 > 5 84 Se 0.77777777777778 0.22222222222222 0.81673759610976 78.960 > 5 85 Se 0.11111111111111 0.55555555555556 0.81673759610976 78.960 > 5 86 Se 0.44444444444444 0.55555555555556 0.81673759610976 78.960 > 5 87 Se 0.77777777777778 0.55555555555556 0.81673759610976 78.960 > 5 88 Se 0.11111111111111 0.88888888888889 0.81673759610976 78.960 > 5 89 Se 0.44444444444444 0.88888888888889 0.81673759610976 78.960 > 5 90 Se 0.77777777777778 0.88888888888889 0.81673759610976 78.960 > 5 91 Se 0.22222222222222 0.11111111111111 0.06673759610976 78.960 > 6 92 Se 0.55555555555556 0.11111111111111 0.06673759610976 78.960 > 6 93 Se 0.88888888888889 0.11111111111111 0.06673759610976 78.960 > 6 94 Se 0.22222222222222 0.44444444444444 0.06673759610976 78.960 > 6 95 Se 0.55555555555556 0.44444444444444 0.06673759610976 78.960 > 6 96 Se 0.88888888888889 0.44444444444444 0.06673759610976 78.960 > 6 97 Se 0.22222222222222 0.77777777777778 0.06673759610976 78.960 > 6 98 Se 0.55555555555556 0.77777777777778 0.06673759610976 78.960 > 6 99 Se 0.88888888888889 0.77777777777778 0.06673759610976 78.960 > 6 100 Se 0.22222222222222 0.11111111111111 0.56673759610976 78.960 > 6 101 Se 0.55555555555556 0.11111111111111 0.56673759610976 78.960 > 6 102 Se 0.88888888888889 0.11111111111111 0.56673759610976 78.960 > 6 103 Se 0.22222222222222 0.44444444444444 0.56673759610976 78.960 > 6 104 Se 0.55555555555556 0.44444444444444 0.56673759610976 78.960 > 6 105 Se 0.88888888888889 0.44444444444444 0.56673759610976 78.960 > 6 106 Se 0.22222222222222 0.77777777777778 0.56673759610976 78.960 > 6 107 Se 0.55555555555556 0.77777777777778 0.56673759610976 78.960 > 6 108 Se 0.88888888888889 0.77777777777778 0.56673759610976 78.960 > 6 109 Se 0.22222222222222 0.11111111111111 0.18326240389024 78.960 > 7 110 Se 0.55555555555556 0.11111111111111 0.18326240389024 78.960 > 7 111 Se 0.88888888888889 0.11111111111111 0.18326240389024 78.960 > 7 112 Se 0.22222222222222 0.44444444444444 0.18326240389024 78.960 > 7 113 Se 0.55555555555556 0.44444444444444 0.18326240389024 78.960 > 7 114 Se 0.88888888888889 0.44444444444444 0.18326240389024 78.960 > 7 115 Se 0.22222222222222 0.77777777777778 0.18326240389024 78.960 > 7 116 Se 0.55555555555556 0.77777777777778 0.18326240389024 78.960 > 7 117 Se 0.88888888888889 0.77777777777778 0.18326240389024 78.960 > 7 118 Se 0.22222222222222 0.11111111111111 0.68326240389024 78.960 > 7 119 Se 0.55555555555556 0.11111111111111 0.68326240389024 78.960 > 7 120 Se 0.88888888888889 0.11111111111111 0.68326240389024 78.960 > 7 121 Se 0.22222222222222 0.44444444444444 0.68326240389024 78.960 > 7 122 Se 0.55555555555556 0.44444444444444 0.68326240389024 78.960 > 7 123 Se 0.88888888888889 0.44444444444444 0.68326240389024 78.960 > 7 124 Se 0.22222222222222 0.77777777777778 0.68326240389024 78.960 > 7 125 Se 0.55555555555556 0.77777777777778 0.68326240389024 78.960 > 7 126 Se 0.88888888888889 0.77777777777778 0.68326240389024 78.960 > 7 127 Se 0.11111111111111 0.22222222222222 0.43326240389024 78.960 > 8 128 Se 0.44444444444444 0.22222222222222 0.43326240389024 78.960 > 8 129 Se 0.77777777777778 0.22222222222222 0.43326240389024 78.960 > 8 130 Se 0.11111111111111 0.55555555555556 0.43326240389024 78.960 > 8 131 Se 0.44444444444444 0.55555555555556 0.43326240389024 78.960 > 8 132 Se 0.77777777777778 0.55555555555556 0.43326240389024 78.960 > 8 133 Se 0.11111111111111 0.88888888888889 0.43326240389024 78.960 > 8 134 Se 0.44444444444444 0.88888888888889 0.43326240389024 78.960 > 8 135 Se 0.77777777777778 0.88888888888889 0.43326240389024 78.960 > 8 136 Se 0.11111111111111 0.22222222222222 0.93326240389024 78.960 > 8 137 Se 0.44444444444444 0.22222222222222 0.93326240389024 78.960 > 8 138 Se 0.77777777777778 0.22222222222222 0.93326240389024 78.960 > 8 139 Se 0.11111111111111 0.55555555555556 0.93326240389024 78.960 > 8 140 Se 0.44444444444444 0.55555555555556 0.93326240389024 78.960 > 8 141 Se 0.77777777777778 0.55555555555556 0.93326240389024 78.960 > 8 142 Se 0.11111111111111 0.88888888888889 0.93326240389024 78.960 > 8 143 Se 0.44444444444444 0.88888888888889 0.93326240389024 78.960 > 8 144 Se 0.77777777777778 0.88888888888889 0.93326240389024 78.960 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.0587923 0.0000000 0.0000000 0.0000000 12.0587923 0.0000000 0.0000000 0.0000000 8.1663438 -------------------------- Born effective charges -------------------------- 1 Na 1.2654774 0.0000000 0.0000000 0.0000000 1.2654774 0.0000000 0.0000000 0.0000000 1.1440098 2 Na 1.2654774 0.0000000 0.0000000 0.0000000 1.2654774 0.0000000 0.0000000 0.0000000 1.1440098 3 Na 1.0048025 0.0000000 0.0000000 0.0000000 1.0048025 0.0000000 0.0000000 0.0000000 0.8863712 4 Na 1.0048025 0.0000000 0.0000000 0.0000000 1.0048025 0.0000000 0.0000000 0.0000000 0.8863712 5 Se -1.1351399 -0.0000000 0.0000000 0.0000000 -1.1351399 0.0000000 0.0000000 0.0000000 -1.0151905 6 Se -1.1351399 -0.0000000 0.0000000 0.0000000 -1.1351399 0.0000000 0.0000000 0.0000000 -1.0151905 7 Se -1.1351399 -0.0000000 0.0000000 0.0000000 -1.1351399 0.0000000 0.0000000 0.0000000 -1.0151905 8 Se -1.1351399 -0.0000000 0.0000000 0.0000000 -1.1351399 0.0000000 0.0000000 0.0000000 -1.0151905 ---------------------------------------------------------------------------- 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: 259 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): 0.010 Solver_block: 80 / 80 - Time: 0.218 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.230 --------------------------------- 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: 259 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 2026-01-08 01:37:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:37:39]------------------------- 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 4.659536479333021 0.000000000000000 0.000000000000000 b -2.329768239666509 4.035276960962699 0.000000000000000 c 0.000000000000000 0.000000000000000 10.534202680000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 3 Na 0.33333333333333 0.66666666666667 0.25000000000000 22.990 4 Na 0.66666666666667 0.33333333333333 0.75000000000000 22.990 5 Se 0.33333333333333 0.66666666666667 0.63347519221951 78.960 6 Se 0.66666666666667 0.33333333333333 0.13347519221952 78.960 7 Se 0.66666666666667 0.33333333333333 0.36652480778049 78.960 8 Se 0.33333333333333 0.66666666666667 0.86652480778049 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.978609437999065 0.000000000000000 0.000000000000000 b -6.989304718999527 12.105830882888098 0.000000000000000 c 0.000000000000000 0.000000000000000 21.068405360000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 1 5 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 1 6 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 1 7 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 1 8 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 1 9 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 1 10 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 11 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 12 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 13 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 14 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 15 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 16 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 17 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 18 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 19 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 19 20 Na 0.33333333333333 0.00000000000000 0.25000000000000 22.990 > 19 21 Na 0.66666666666667 0.00000000000000 0.25000000000000 22.990 > 19 22 Na 0.00000000000000 0.33333333333333 0.25000000000000 22.990 > 19 23 Na 0.33333333333333 0.33333333333333 0.25000000000000 22.990 > 19 24 Na 0.66666666666667 0.33333333333333 0.25000000000000 22.990 > 19 25 Na 0.00000000000000 0.66666666666667 0.25000000000000 22.990 > 19 26 Na 0.33333333333333 0.66666666666667 0.25000000000000 22.990 > 19 27 Na 0.66666666666667 0.66666666666667 0.25000000000000 22.990 > 19 28 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 19 29 Na 0.33333333333333 0.00000000000000 0.75000000000000 22.990 > 19 30 Na 0.66666666666667 0.00000000000000 0.75000000000000 22.990 > 19 31 Na 0.00000000000000 0.33333333333333 0.75000000000000 22.990 > 19 32 Na 0.33333333333333 0.33333333333333 0.75000000000000 22.990 > 19 33 Na 0.66666666666667 0.33333333333333 0.75000000000000 22.990 > 19 34 Na 0.00000000000000 0.66666666666667 0.75000000000000 22.990 > 19 35 Na 0.33333333333333 0.66666666666667 0.75000000000000 22.990 > 19 36 Na 0.66666666666667 0.66666666666667 0.75000000000000 22.990 > 19 37 Na 0.11111111111111 0.22222222222222 0.12500000000000 22.990 > 37 38 Na 0.44444444444444 0.22222222222222 0.12500000000000 22.990 > 37 39 Na 0.77777777777778 0.22222222222222 0.12500000000000 22.990 > 37 40 Na 0.11111111111111 0.55555555555556 0.12500000000000 22.990 > 37 41 Na 0.44444444444444 0.55555555555556 0.12500000000000 22.990 > 37 42 Na 0.77777777777778 0.55555555555556 0.12500000000000 22.990 > 37 43 Na 0.11111111111111 0.88888888888889 0.12500000000000 22.990 > 37 44 Na 0.44444444444444 0.88888888888889 0.12500000000000 22.990 > 37 45 Na 0.77777777777778 0.88888888888889 0.12500000000000 22.990 > 37 46 Na 0.11111111111111 0.22222222222222 0.62500000000000 22.990 > 37 47 Na 0.44444444444444 0.22222222222222 0.62500000000000 22.990 > 37 48 Na 0.77777777777778 0.22222222222222 0.62500000000000 22.990 > 37 49 Na 0.11111111111111 0.55555555555556 0.62500000000000 22.990 > 37 50 Na 0.44444444444444 0.55555555555556 0.62500000000000 22.990 > 37 51 Na 0.77777777777778 0.55555555555556 0.62500000000000 22.990 > 37 52 Na 0.11111111111111 0.88888888888889 0.62500000000000 22.990 > 37 53 Na 0.44444444444444 0.88888888888889 0.62500000000000 22.990 > 37 54 Na 0.77777777777778 0.88888888888889 0.62500000000000 22.990 > 37 55 Na 0.22222222222222 0.11111111111111 0.37500000000000 22.990 > 55 56 Na 0.55555555555556 0.11111111111111 0.37500000000000 22.990 > 55 57 Na 0.88888888888889 0.11111111111111 0.37500000000000 22.990 > 55 58 Na 0.22222222222222 0.44444444444444 0.37500000000000 22.990 > 55 59 Na 0.55555555555556 0.44444444444444 0.37500000000000 22.990 > 55 60 Na 0.88888888888889 0.44444444444444 0.37500000000000 22.990 > 55 61 Na 0.22222222222222 0.77777777777778 0.37500000000000 22.990 > 55 62 Na 0.55555555555556 0.77777777777778 0.37500000000000 22.990 > 55 63 Na 0.88888888888889 0.77777777777778 0.37500000000000 22.990 > 55 64 Na 0.22222222222222 0.11111111111111 0.87500000000000 22.990 > 55 65 Na 0.55555555555556 0.11111111111111 0.87500000000000 22.990 > 55 66 Na 0.88888888888889 0.11111111111111 0.87500000000000 22.990 > 55 67 Na 0.22222222222222 0.44444444444444 0.87500000000000 22.990 > 55 68 Na 0.55555555555556 0.44444444444444 0.87500000000000 22.990 > 55 69 Na 0.88888888888889 0.44444444444444 0.87500000000000 22.990 > 55 70 Na 0.22222222222222 0.77777777777778 0.87500000000000 22.990 > 55 71 Na 0.55555555555556 0.77777777777778 0.87500000000000 22.990 > 55 72 Na 0.88888888888889 0.77777777777778 0.87500000000000 22.990 > 55 73 Se 0.11111111111111 0.22222222222222 0.31673759610976 78.960 > 73 74 Se 0.44444444444444 0.22222222222222 0.31673759610976 78.960 > 73 75 Se 0.77777777777778 0.22222222222222 0.31673759610976 78.960 > 73 76 Se 0.11111111111111 0.55555555555556 0.31673759610976 78.960 > 73 77 Se 0.44444444444444 0.55555555555556 0.31673759610976 78.960 > 73 78 Se 0.77777777777778 0.55555555555556 0.31673759610976 78.960 > 73 79 Se 0.11111111111111 0.88888888888889 0.31673759610976 78.960 > 73 80 Se 0.44444444444444 0.88888888888889 0.31673759610976 78.960 > 73 81 Se 0.77777777777778 0.88888888888889 0.31673759610976 78.960 > 73 82 Se 0.11111111111111 0.22222222222222 0.81673759610976 78.960 > 73 83 Se 0.44444444444444 0.22222222222222 0.81673759610976 78.960 > 73 84 Se 0.77777777777778 0.22222222222222 0.81673759610976 78.960 > 73 85 Se 0.11111111111111 0.55555555555556 0.81673759610976 78.960 > 73 86 Se 0.44444444444444 0.55555555555556 0.81673759610976 78.960 > 73 87 Se 0.77777777777778 0.55555555555556 0.81673759610976 78.960 > 73 88 Se 0.11111111111111 0.88888888888889 0.81673759610976 78.960 > 73 89 Se 0.44444444444444 0.88888888888889 0.81673759610976 78.960 > 73 90 Se 0.77777777777778 0.88888888888889 0.81673759610976 78.960 > 73 91 Se 0.22222222222222 0.11111111111111 0.06673759610976 78.960 > 91 92 Se 0.55555555555556 0.11111111111111 0.06673759610976 78.960 > 91 93 Se 0.88888888888889 0.11111111111111 0.06673759610976 78.960 > 91 94 Se 0.22222222222222 0.44444444444444 0.06673759610976 78.960 > 91 95 Se 0.55555555555556 0.44444444444444 0.06673759610976 78.960 > 91 96 Se 0.88888888888889 0.44444444444444 0.06673759610976 78.960 > 91 97 Se 0.22222222222222 0.77777777777778 0.06673759610976 78.960 > 91 98 Se 0.55555555555556 0.77777777777778 0.06673759610976 78.960 > 91 99 Se 0.88888888888889 0.77777777777778 0.06673759610976 78.960 > 91 100 Se 0.22222222222222 0.11111111111111 0.56673759610976 78.960 > 91 101 Se 0.55555555555556 0.11111111111111 0.56673759610976 78.960 > 91 102 Se 0.88888888888889 0.11111111111111 0.56673759610976 78.960 > 91 103 Se 0.22222222222222 0.44444444444444 0.56673759610976 78.960 > 91 104 Se 0.55555555555556 0.44444444444444 0.56673759610976 78.960 > 91 105 Se 0.88888888888889 0.44444444444444 0.56673759610976 78.960 > 91 106 Se 0.22222222222222 0.77777777777778 0.56673759610976 78.960 > 91 107 Se 0.55555555555556 0.77777777777778 0.56673759610976 78.960 > 91 108 Se 0.88888888888889 0.77777777777778 0.56673759610976 78.960 > 91 109 Se 0.22222222222222 0.11111111111111 0.18326240389024 78.960 > 109 110 Se 0.55555555555556 0.11111111111111 0.18326240389024 78.960 > 109 111 Se 0.88888888888889 0.11111111111111 0.18326240389024 78.960 > 109 112 Se 0.22222222222222 0.44444444444444 0.18326240389024 78.960 > 109 113 Se 0.55555555555556 0.44444444444444 0.18326240389024 78.960 > 109 114 Se 0.88888888888889 0.44444444444444 0.18326240389024 78.960 > 109 115 Se 0.22222222222222 0.77777777777778 0.18326240389024 78.960 > 109 116 Se 0.55555555555556 0.77777777777778 0.18326240389024 78.960 > 109 117 Se 0.88888888888889 0.77777777777778 0.18326240389024 78.960 > 109 118 Se 0.22222222222222 0.11111111111111 0.68326240389024 78.960 > 109 119 Se 0.55555555555556 0.11111111111111 0.68326240389024 78.960 > 109 120 Se 0.88888888888889 0.11111111111111 0.68326240389024 78.960 > 109 121 Se 0.22222222222222 0.44444444444444 0.68326240389024 78.960 > 109 122 Se 0.55555555555556 0.44444444444444 0.68326240389024 78.960 > 109 123 Se 0.88888888888889 0.44444444444444 0.68326240389024 78.960 > 109 124 Se 0.22222222222222 0.77777777777778 0.68326240389024 78.960 > 109 125 Se 0.55555555555556 0.77777777777778 0.68326240389024 78.960 > 109 126 Se 0.88888888888889 0.77777777777778 0.68326240389024 78.960 > 109 127 Se 0.11111111111111 0.22222222222222 0.43326240389024 78.960 > 127 128 Se 0.44444444444444 0.22222222222222 0.43326240389024 78.960 > 127 129 Se 0.77777777777778 0.22222222222222 0.43326240389024 78.960 > 127 130 Se 0.11111111111111 0.55555555555556 0.43326240389024 78.960 > 127 131 Se 0.44444444444444 0.55555555555556 0.43326240389024 78.960 > 127 132 Se 0.77777777777778 0.55555555555556 0.43326240389024 78.960 > 127 133 Se 0.11111111111111 0.88888888888889 0.43326240389024 78.960 > 127 134 Se 0.44444444444444 0.88888888888889 0.43326240389024 78.960 > 127 135 Se 0.77777777777778 0.88888888888889 0.43326240389024 78.960 > 127 136 Se 0.11111111111111 0.22222222222222 0.93326240389024 78.960 > 127 137 Se 0.44444444444444 0.22222222222222 0.93326240389024 78.960 > 127 138 Se 0.77777777777778 0.22222222222222 0.93326240389024 78.960 > 127 139 Se 0.11111111111111 0.55555555555556 0.93326240389024 78.960 > 127 140 Se 0.44444444444444 0.55555555555556 0.93326240389024 78.960 > 127 141 Se 0.77777777777778 0.55555555555556 0.93326240389024 78.960 > 127 142 Se 0.11111111111111 0.88888888888889 0.93326240389024 78.960 > 127 143 Se 0.44444444444444 0.88888888888889 0.93326240389024 78.960 > 127 144 Se 0.77777777777778 0.88888888888889 0.93326240389024 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.0587923 0.0000000 0.0000000 0.0000000 12.0587923 0.0000000 0.0000000 0.0000000 8.1663438 -------------------------- Born effective charges -------------------------- 1 Na 1.2654774 0.0000000 0.0000000 0.0000000 1.2654774 0.0000000 0.0000000 0.0000000 1.1440098 2 Na 1.2654774 0.0000000 0.0000000 0.0000000 1.2654774 0.0000000 0.0000000 0.0000000 1.1440098 3 Na 1.0048025 0.0000000 0.0000000 0.0000000 1.0048025 0.0000000 0.0000000 0.0000000 0.8863712 4 Na 1.0048025 0.0000000 0.0000000 0.0000000 1.0048025 0.0000000 0.0000000 0.0000000 0.8863712 5 Se -1.1351399 -0.0000000 0.0000000 0.0000000 -1.1351399 0.0000000 0.0000000 0.0000000 -1.0151905 6 Se -1.1351399 -0.0000000 0.0000000 0.0000000 -1.1351399 0.0000000 0.0000000 0.0000000 -1.0151905 7 Se -1.1351399 -0.0000000 0.0000000 0.0000000 -1.1351399 0.0000000 0.0000000 0.0000000 -1.0151905 8 Se -1.1351399 -0.0000000 0.0000000 0.0000000 -1.1351399 0.0000000 0.0000000 0.0000000 -1.0151905 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (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 2026-01-08 01:37:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:37:48]------------------------- 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 4.659536479333021 0.000000000000000 0.000000000000000 b -2.329768239666509 4.035276960962699 0.000000000000000 c 0.000000000000000 0.000000000000000 10.534202680000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 3 Na 0.33333333333333 0.66666666666667 0.25000000000000 22.990 4 Na 0.66666666666667 0.33333333333333 0.75000000000000 22.990 5 Se 0.33333333333333 0.66666666666667 0.63347519221951 78.960 6 Se 0.66666666666667 0.33333333333333 0.13347519221952 78.960 7 Se 0.66666666666667 0.33333333333333 0.36652480778049 78.960 8 Se 0.33333333333333 0.66666666666667 0.86652480778049 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.978609437999065 0.000000000000000 0.000000000000000 b -6.989304718999527 12.105830882888098 0.000000000000000 c 0.000000000000000 0.000000000000000 21.068405360000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 1 5 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 1 6 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 1 7 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 1 8 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 1 9 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 1 10 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 11 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 12 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 13 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 14 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 15 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 16 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 17 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 18 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 19 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 19 20 Na 0.33333333333333 0.00000000000000 0.25000000000000 22.990 > 19 21 Na 0.66666666666667 0.00000000000000 0.25000000000000 22.990 > 19 22 Na 0.00000000000000 0.33333333333333 0.25000000000000 22.990 > 19 23 Na 0.33333333333333 0.33333333333333 0.25000000000000 22.990 > 19 24 Na 0.66666666666667 0.33333333333333 0.25000000000000 22.990 > 19 25 Na 0.00000000000000 0.66666666666667 0.25000000000000 22.990 > 19 26 Na 0.33333333333333 0.66666666666667 0.25000000000000 22.990 > 19 27 Na 0.66666666666667 0.66666666666667 0.25000000000000 22.990 > 19 28 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 19 29 Na 0.33333333333333 0.00000000000000 0.75000000000000 22.990 > 19 30 Na 0.66666666666667 0.00000000000000 0.75000000000000 22.990 > 19 31 Na 0.00000000000000 0.33333333333333 0.75000000000000 22.990 > 19 32 Na 0.33333333333333 0.33333333333333 0.75000000000000 22.990 > 19 33 Na 0.66666666666667 0.33333333333333 0.75000000000000 22.990 > 19 34 Na 0.00000000000000 0.66666666666667 0.75000000000000 22.990 > 19 35 Na 0.33333333333333 0.66666666666667 0.75000000000000 22.990 > 19 36 Na 0.66666666666667 0.66666666666667 0.75000000000000 22.990 > 19 37 Na 0.11111111111111 0.22222222222222 0.12500000000000 22.990 > 37 38 Na 0.44444444444444 0.22222222222222 0.12500000000000 22.990 > 37 39 Na 0.77777777777778 0.22222222222222 0.12500000000000 22.990 > 37 40 Na 0.11111111111111 0.55555555555556 0.12500000000000 22.990 > 37 41 Na 0.44444444444444 0.55555555555556 0.12500000000000 22.990 > 37 42 Na 0.77777777777778 0.55555555555556 0.12500000000000 22.990 > 37 43 Na 0.11111111111111 0.88888888888889 0.12500000000000 22.990 > 37 44 Na 0.44444444444444 0.88888888888889 0.12500000000000 22.990 > 37 45 Na 0.77777777777778 0.88888888888889 0.12500000000000 22.990 > 37 46 Na 0.11111111111111 0.22222222222222 0.62500000000000 22.990 > 37 47 Na 0.44444444444444 0.22222222222222 0.62500000000000 22.990 > 37 48 Na 0.77777777777778 0.22222222222222 0.62500000000000 22.990 > 37 49 Na 0.11111111111111 0.55555555555556 0.62500000000000 22.990 > 37 50 Na 0.44444444444444 0.55555555555556 0.62500000000000 22.990 > 37 51 Na 0.77777777777778 0.55555555555556 0.62500000000000 22.990 > 37 52 Na 0.11111111111111 0.88888888888889 0.62500000000000 22.990 > 37 53 Na 0.44444444444444 0.88888888888889 0.62500000000000 22.990 > 37 54 Na 0.77777777777778 0.88888888888889 0.62500000000000 22.990 > 37 55 Na 0.22222222222222 0.11111111111111 0.37500000000000 22.990 > 55 56 Na 0.55555555555556 0.11111111111111 0.37500000000000 22.990 > 55 57 Na 0.88888888888889 0.11111111111111 0.37500000000000 22.990 > 55 58 Na 0.22222222222222 0.44444444444444 0.37500000000000 22.990 > 55 59 Na 0.55555555555556 0.44444444444444 0.37500000000000 22.990 > 55 60 Na 0.88888888888889 0.44444444444444 0.37500000000000 22.990 > 55 61 Na 0.22222222222222 0.77777777777778 0.37500000000000 22.990 > 55 62 Na 0.55555555555556 0.77777777777778 0.37500000000000 22.990 > 55 63 Na 0.88888888888889 0.77777777777778 0.37500000000000 22.990 > 55 64 Na 0.22222222222222 0.11111111111111 0.87500000000000 22.990 > 55 65 Na 0.55555555555556 0.11111111111111 0.87500000000000 22.990 > 55 66 Na 0.88888888888889 0.11111111111111 0.87500000000000 22.990 > 55 67 Na 0.22222222222222 0.44444444444444 0.87500000000000 22.990 > 55 68 Na 0.55555555555556 0.44444444444444 0.87500000000000 22.990 > 55 69 Na 0.88888888888889 0.44444444444444 0.87500000000000 22.990 > 55 70 Na 0.22222222222222 0.77777777777778 0.87500000000000 22.990 > 55 71 Na 0.55555555555556 0.77777777777778 0.87500000000000 22.990 > 55 72 Na 0.88888888888889 0.77777777777778 0.87500000000000 22.990 > 55 73 Se 0.11111111111111 0.22222222222222 0.31673759610976 78.960 > 73 74 Se 0.44444444444444 0.22222222222222 0.31673759610976 78.960 > 73 75 Se 0.77777777777778 0.22222222222222 0.31673759610976 78.960 > 73 76 Se 0.11111111111111 0.55555555555556 0.31673759610976 78.960 > 73 77 Se 0.44444444444444 0.55555555555556 0.31673759610976 78.960 > 73 78 Se 0.77777777777778 0.55555555555556 0.31673759610976 78.960 > 73 79 Se 0.11111111111111 0.88888888888889 0.31673759610976 78.960 > 73 80 Se 0.44444444444444 0.88888888888889 0.31673759610976 78.960 > 73 81 Se 0.77777777777778 0.88888888888889 0.31673759610976 78.960 > 73 82 Se 0.11111111111111 0.22222222222222 0.81673759610976 78.960 > 73 83 Se 0.44444444444444 0.22222222222222 0.81673759610976 78.960 > 73 84 Se 0.77777777777778 0.22222222222222 0.81673759610976 78.960 > 73 85 Se 0.11111111111111 0.55555555555556 0.81673759610976 78.960 > 73 86 Se 0.44444444444444 0.55555555555556 0.81673759610976 78.960 > 73 87 Se 0.77777777777778 0.55555555555556 0.81673759610976 78.960 > 73 88 Se 0.11111111111111 0.88888888888889 0.81673759610976 78.960 > 73 89 Se 0.44444444444444 0.88888888888889 0.81673759610976 78.960 > 73 90 Se 0.77777777777778 0.88888888888889 0.81673759610976 78.960 > 73 91 Se 0.22222222222222 0.11111111111111 0.06673759610976 78.960 > 91 92 Se 0.55555555555556 0.11111111111111 0.06673759610976 78.960 > 91 93 Se 0.88888888888889 0.11111111111111 0.06673759610976 78.960 > 91 94 Se 0.22222222222222 0.44444444444444 0.06673759610976 78.960 > 91 95 Se 0.55555555555556 0.44444444444444 0.06673759610976 78.960 > 91 96 Se 0.88888888888889 0.44444444444444 0.06673759610976 78.960 > 91 97 Se 0.22222222222222 0.77777777777778 0.06673759610976 78.960 > 91 98 Se 0.55555555555556 0.77777777777778 0.06673759610976 78.960 > 91 99 Se 0.88888888888889 0.77777777777778 0.06673759610976 78.960 > 91 100 Se 0.22222222222222 0.11111111111111 0.56673759610976 78.960 > 91 101 Se 0.55555555555556 0.11111111111111 0.56673759610976 78.960 > 91 102 Se 0.88888888888889 0.11111111111111 0.56673759610976 78.960 > 91 103 Se 0.22222222222222 0.44444444444444 0.56673759610976 78.960 > 91 104 Se 0.55555555555556 0.44444444444444 0.56673759610976 78.960 > 91 105 Se 0.88888888888889 0.44444444444444 0.56673759610976 78.960 > 91 106 Se 0.22222222222222 0.77777777777778 0.56673759610976 78.960 > 91 107 Se 0.55555555555556 0.77777777777778 0.56673759610976 78.960 > 91 108 Se 0.88888888888889 0.77777777777778 0.56673759610976 78.960 > 91 109 Se 0.22222222222222 0.11111111111111 0.18326240389024 78.960 > 109 110 Se 0.55555555555556 0.11111111111111 0.18326240389024 78.960 > 109 111 Se 0.88888888888889 0.11111111111111 0.18326240389024 78.960 > 109 112 Se 0.22222222222222 0.44444444444444 0.18326240389024 78.960 > 109 113 Se 0.55555555555556 0.44444444444444 0.18326240389024 78.960 > 109 114 Se 0.88888888888889 0.44444444444444 0.18326240389024 78.960 > 109 115 Se 0.22222222222222 0.77777777777778 0.18326240389024 78.960 > 109 116 Se 0.55555555555556 0.77777777777778 0.18326240389024 78.960 > 109 117 Se 0.88888888888889 0.77777777777778 0.18326240389024 78.960 > 109 118 Se 0.22222222222222 0.11111111111111 0.68326240389024 78.960 > 109 119 Se 0.55555555555556 0.11111111111111 0.68326240389024 78.960 > 109 120 Se 0.88888888888889 0.11111111111111 0.68326240389024 78.960 > 109 121 Se 0.22222222222222 0.44444444444444 0.68326240389024 78.960 > 109 122 Se 0.55555555555556 0.44444444444444 0.68326240389024 78.960 > 109 123 Se 0.88888888888889 0.44444444444444 0.68326240389024 78.960 > 109 124 Se 0.22222222222222 0.77777777777778 0.68326240389024 78.960 > 109 125 Se 0.55555555555556 0.77777777777778 0.68326240389024 78.960 > 109 126 Se 0.88888888888889 0.77777777777778 0.68326240389024 78.960 > 109 127 Se 0.11111111111111 0.22222222222222 0.43326240389024 78.960 > 127 128 Se 0.44444444444444 0.22222222222222 0.43326240389024 78.960 > 127 129 Se 0.77777777777778 0.22222222222222 0.43326240389024 78.960 > 127 130 Se 0.11111111111111 0.55555555555556 0.43326240389024 78.960 > 127 131 Se 0.44444444444444 0.55555555555556 0.43326240389024 78.960 > 127 132 Se 0.77777777777778 0.55555555555556 0.43326240389024 78.960 > 127 133 Se 0.11111111111111 0.88888888888889 0.43326240389024 78.960 > 127 134 Se 0.44444444444444 0.88888888888889 0.43326240389024 78.960 > 127 135 Se 0.77777777777778 0.88888888888889 0.43326240389024 78.960 > 127 136 Se 0.11111111111111 0.22222222222222 0.93326240389024 78.960 > 127 137 Se 0.44444444444444 0.22222222222222 0.93326240389024 78.960 > 127 138 Se 0.77777777777778 0.22222222222222 0.93326240389024 78.960 > 127 139 Se 0.11111111111111 0.55555555555556 0.93326240389024 78.960 > 127 140 Se 0.44444444444444 0.55555555555556 0.93326240389024 78.960 > 127 141 Se 0.77777777777778 0.55555555555556 0.93326240389024 78.960 > 127 142 Se 0.11111111111111 0.88888888888889 0.93326240389024 78.960 > 127 143 Se 0.44444444444444 0.88888888888889 0.93326240389024 78.960 > 127 144 Se 0.77777777777778 0.88888888888889 0.93326240389024 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.0587923 0.0000000 0.0000000 0.0000000 12.0587923 0.0000000 0.0000000 0.0000000 8.1663438 -------------------------- Born effective charges -------------------------- 1 Na 1.2654774 0.0000000 0.0000000 0.0000000 1.2654774 0.0000000 0.0000000 0.0000000 1.1440098 2 Na 1.2654774 0.0000000 0.0000000 0.0000000 1.2654774 0.0000000 0.0000000 0.0000000 1.1440098 3 Na 1.0048025 0.0000000 0.0000000 0.0000000 1.0048025 0.0000000 0.0000000 0.0000000 0.8863712 4 Na 1.0048025 0.0000000 0.0000000 0.0000000 1.0048025 0.0000000 0.0000000 0.0000000 0.8863712 5 Se -1.1351399 -0.0000000 0.0000000 0.0000000 -1.1351399 0.0000000 0.0000000 0.0000000 -1.0151905 6 Se -1.1351399 -0.0000000 0.0000000 0.0000000 -1.1351399 0.0000000 0.0000000 0.0000000 -1.0151905 7 Se -1.1351399 -0.0000000 0.0000000 0.0000000 -1.1351399 0.0000000 0.0000000 0.0000000 -1.0151905 8 Se -1.1351399 -0.0000000 0.0000000 0.0000000 -1.1351399 0.0000000 0.0000000 0.0000000 -1.0151905 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: -0.00000000 (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 ... [ 12 12 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.71, Number of G-points: 297, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/57) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 4.160 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.391 ( 0.000 0.000 0.000) 0.000 5.391 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 0.000) 0.000 7.304 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/57) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 11.677 6.742 0.000) 13.483 0.356 ( 14.154 8.172 0.000) 16.343 0.683 ( 28.120 16.235 0.000) 32.471 1.269 ( 3.969 2.291 0.000) 4.583 1.383 ( 12.867 7.429 0.000) 14.857 1.463 ( -0.837 -0.483 0.000) 0.967 1.521 ( 4.388 2.534 0.000) 5.067 2.229 ( 2.998 1.731 0.000) 3.461 2.252 ( -1.283 -0.741 0.000) 1.482 2.297 ( 7.899 4.561 0.000) 9.121 3.169 ( 0.448 0.259 0.000) 0.518 4.098 ( -4.524 -2.612 0.000) 5.224 4.473 ( -11.072 -6.392 0.000) 12.784 4.656 ( -3.033 -1.751 0.000) 3.503 4.791 ( -4.974 -2.872 0.000) 5.743 4.817 ( -0.070 -0.041 0.000) 0.081 4.856 ( -2.016 -1.164 0.000) 2.328 4.861 ( 2.986 1.724 0.000) 3.448 5.377 ( 0.263 0.152 0.000) 0.304 5.429 ( 2.285 1.319 0.000) 2.639 5.481 ( 5.010 2.892 0.000) 5.785 5.751 ( 4.195 2.422 0.000) 4.844 7.159 ( 0.407 0.235 0.000) 0.470 7.303 ( -0.044 -0.025 0.000) 0.050 ======================= Grid point 2 (3/57) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 11.377 6.569 0.000) 13.137 0.672 ( 12.535 7.237 0.000) 14.474 1.332 ( 26.230 15.144 0.000) 30.288 1.396 ( 6.451 3.725 0.000) 7.449 1.444 ( -0.527 -0.304 0.000) 0.609 1.684 ( 8.387 4.842 0.000) 9.685 1.781 ( 19.466 11.239 0.000) 22.478 2.225 ( -0.232 -0.134 0.000) 0.267 2.322 ( 4.560 2.633 0.000) 5.266 2.517 ( 9.467 5.466 0.000) 10.931 3.184 ( 0.810 0.468 0.000) 0.935 3.980 ( -4.730 -2.731 0.000) 5.462 4.176 ( -12.750 -7.361 0.000) 14.723 4.566 ( -4.220 -2.436 0.000) 4.872 4.625 ( -8.709 -5.028 0.000) 10.056 4.795 ( -3.086 -1.782 0.000) 3.564 4.814 ( -0.156 -0.090 0.000) 0.180 4.930 ( 2.442 1.410 0.000) 2.820 5.386 ( 0.276 0.159 0.000) 0.319 5.482 ( 1.855 1.071 0.000) 2.142 5.550 ( 0.608 0.351 0.000) 0.702 5.895 ( 6.934 4.003 0.000) 8.007 7.176 ( 0.991 0.572 0.000) 1.144 7.302 ( -0.060 -0.035 0.000) 0.070 ======================= Grid point 3 (4/57) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 10.151 5.861 0.000) 11.722 0.961 ( 11.681 6.744 0.000) 13.488 1.443 ( 0.415 0.240 0.000) 0.480 1.562 ( 7.143 4.124 0.000) 8.247 1.838 ( 2.870 1.657 0.000) 3.314 1.931 ( 23.897 13.797 0.000) 27.594 2.265 ( 20.295 11.717 0.000) 23.435 2.298 ( 7.281 4.204 0.000) 8.407 2.435 ( 4.665 2.694 0.000) 5.387 2.711 ( 6.239 3.602 0.000) 7.204 3.208 ( 1.183 0.683 0.000) 1.366 3.889 ( -2.809 -1.622 0.000) 3.244 3.893 ( -10.752 -6.208 0.000) 12.416 4.394 ( -10.206 -5.892 0.000) 11.785 4.464 ( -4.216 -2.434 0.000) 4.868 4.710 ( -3.911 -2.258 0.000) 4.516 4.809 ( -0.238 -0.137 0.000) 0.275 4.970 ( 0.919 0.531 0.000) 1.061 5.381 ( -0.806 -0.466 0.000) 0.931 5.511 ( 0.541 0.312 0.000) 0.625 5.522 ( -2.689 -1.553 0.000) 3.105 6.042 ( 4.884 2.820 0.000) 5.640 7.204 ( 1.279 0.739 0.000) 1.477 7.300 ( -0.102 -0.059 0.000) 0.118 ======================= Grid point 4 (5/57) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 7.722 4.459 0.000) 8.917 1.225 ( 10.369 5.987 0.000) 11.974 1.461 ( 1.013 0.585 0.000) 1.170 1.724 ( 6.168 3.561 0.000) 7.122 1.832 ( -2.306 -1.331 0.000) 2.662 2.462 ( 20.282 11.710 0.000) 23.420 2.527 ( 10.082 5.821 0.000) 11.642 2.537 ( 3.715 2.145 0.000) 4.289 2.712 ( 16.514 9.534 0.000) 19.068 2.808 ( 2.178 1.257 0.000) 2.515 3.242 ( 1.718 0.992 0.000) 1.984 3.671 ( -7.757 -4.478 0.000) 8.957 3.844 ( -1.199 -0.692 0.000) 1.385 4.160 ( -8.919 -5.149 0.000) 10.299 4.370 ( -3.560 -2.056 0.000) 4.111 4.619 ( -3.468 -2.002 0.000) 4.005 4.803 ( -0.260 -0.150 0.000) 0.300 4.978 ( -0.066 -0.038 0.000) 0.076 5.349 ( -1.815 -1.048 0.000) 2.096 5.433 ( -4.474 -2.583 0.000) 5.167 5.511 ( -0.424 -0.245 0.000) 0.489 6.118 ( 1.602 0.925 0.000) 1.850 7.233 ( 1.065 0.615 0.000) 1.230 7.297 ( -0.207 -0.119 0.000) 0.239 ======================= Grid point 5 (6/57) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 4.203 2.427 0.000) 4.854 1.449 ( 8.288 4.785 0.000) 9.571 1.484 ( 0.805 0.465 0.000) 0.929 1.754 ( -4.135 -2.388 0.000) 4.775 1.843 ( 3.620 2.090 0.000) 4.180 2.606 ( 2.048 1.183 0.000) 2.365 2.717 ( 5.082 2.934 0.000) 5.868 2.838 ( 0.947 0.547 0.000) 1.093 2.872 ( 13.293 7.675 0.000) 15.349 3.025 ( 9.325 5.384 0.000) 10.767 3.288 ( 1.943 1.122 0.000) 2.244 3.520 ( -5.076 -2.931 0.000) 5.862 3.819 ( -1.029 -0.594 0.000) 1.188 3.991 ( -4.937 -2.850 0.000) 5.701 4.301 ( -2.128 -1.229 0.000) 2.457 4.556 ( -1.677 -0.968 0.000) 1.936 4.798 ( -0.174 -0.101 0.000) 0.201 4.973 ( -0.274 -0.158 0.000) 0.316 5.305 ( -1.541 -0.890 0.000) 1.780 5.329 ( -3.715 -2.145 0.000) 4.290 5.497 ( -0.549 -0.317 0.000) 0.634 6.129 ( -0.347 -0.200 0.000) 0.401 7.253 ( 0.639 0.369 0.000) 0.738 7.291 ( -0.270 -0.156 0.000) 0.311 ======================= Grid point 6 (7/57) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.857 ( -0.000 -0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.932 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 0.000) 0.000 4.795 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 6.121 ( 0.000 0.000 0.000) 0.000 7.262 ( 0.000 0.000 0.000) 0.000 7.287 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/57) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 9.366 16.223 0.000) 18.733 0.578 ( 6.638 11.497 0.000) 13.276 1.038 ( 8.959 15.517 0.000) 17.918 1.470 ( 9.814 16.998 0.000) 19.628 1.518 ( 2.664 4.615 0.000) 5.328 1.572 ( 2.262 3.917 0.000) 4.523 1.617 ( 8.832 15.297 0.000) 17.664 2.220 ( -0.913 -1.581 0.000) 1.825 2.308 ( 2.819 4.884 0.000) 5.639 2.452 ( 5.514 9.550 0.000) 11.028 3.179 ( 0.397 0.688 0.000) 0.795 4.011 ( -2.914 -5.048 0.000) 5.829 4.256 ( -7.360 -12.748 0.000) 14.721 4.621 ( -1.859 -3.221 0.000) 3.719 4.677 ( -4.586 -7.943 0.000) 9.171 4.779 ( -2.455 -4.252 0.000) 4.910 4.820 ( 0.156 0.271 0.000) 0.313 4.909 ( 1.445 2.502 0.000) 2.889 5.385 ( 0.138 0.239 0.000) 0.276 5.429 ( 0.614 1.063 0.000) 1.228 5.637 ( 3.859 6.684 0.000) 7.718 5.805 ( 2.098 3.635 0.000) 4.197 7.170 ( 0.480 0.831 0.000) 0.960 7.302 ( -0.036 -0.062 0.000) 0.072 ======================= Grid point 15 (9/57) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 9.493 6.306 0.000) 11.396 0.862 ( 2.447 20.045 0.000) 20.194 1.349 ( 16.166 1.759 0.000) 16.261 1.559 ( -4.766 10.343 0.000) 11.389 1.749 ( 9.868 2.232 0.000) 10.117 1.852 ( 8.075 23.903 0.000) 25.230 2.031 ( 19.630 12.904 0.000) 23.491 2.213 ( 2.782 -0.479 0.000) 2.823 2.414 ( 2.936 5.131 0.000) 5.911 2.651 ( 6.137 7.044 0.000) 9.342 3.197 ( 0.781 0.752 0.000) 1.085 3.913 ( -2.735 -3.463 0.000) 4.412 3.987 ( -8.749 -10.088 0.000) 13.353 4.477 ( -7.512 -8.899 0.000) 11.645 4.525 ( -4.791 -2.298 0.000) 5.314 4.702 ( -0.825 -5.842 0.000) 5.899 4.825 ( -0.440 1.127 0.000) 1.209 4.950 ( 1.330 0.405 0.000) 1.391 5.387 ( -0.202 -0.135 0.000) 0.243 5.452 ( 1.354 -0.925 0.000) 1.640 5.680 ( -6.210 7.406 0.000) 9.665 5.924 ( 8.225 -1.068 0.000) 8.294 7.193 ( 0.934 1.033 0.000) 1.393 7.301 ( -0.064 -0.107 0.000) 0.125 ======================= Grid point 16 (10/57) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 10.940 2.786 0.000) 11.289 1.084 ( 0.328 18.490 0.000) 18.493 1.586 ( -4.254 10.454 0.000) 11.286 1.629 ( 11.079 4.387 0.000) 11.916 1.863 ( -0.148 2.594 0.000) 2.598 2.263 ( 14.922 15.319 0.000) 21.385 2.358 ( 11.643 2.082 0.000) 11.827 2.508 ( 18.035 11.788 0.000) 21.546 2.512 ( 2.936 3.666 0.000) 4.697 2.791 ( 2.919 3.989 0.000) 4.943 3.224 ( 1.334 0.944 0.000) 1.634 3.751 ( -7.500 -7.068 0.000) 10.306 3.848 ( -1.287 -2.417 0.000) 2.739 4.244 ( -8.052 -8.282 0.000) 11.551 4.420 ( -4.237 -1.990 0.000) 4.681 4.624 ( -1.339 -5.155 0.000) 5.326 4.826 ( -1.101 1.690 0.000) 2.017 4.967 ( 0.832 -0.750 0.000) 1.120 5.370 ( -1.366 -0.558 0.000) 1.475 5.449 ( -0.264 -1.868 0.000) 1.886 5.609 ( -7.700 4.303 0.000) 8.821 6.032 ( 6.166 -3.601 0.000) 7.140 7.221 ( 1.016 0.829 0.000) 1.311 7.297 ( -0.118 -0.232 0.000) 0.260 ======================= Grid point 17 (11/57) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 9.820 0.058 0.000) 9.820 1.253 ( -1.655 16.071 0.000) 16.156 1.619 ( -2.776 7.913 0.000) 8.386 1.828 ( 4.494 6.927 0.000) 8.257 1.845 ( -5.313 5.191 0.000) 7.428 2.551 ( 5.037 -0.046 0.000) 5.037 2.633 ( 7.907 4.121 0.000) 8.917 2.673 ( 16.519 7.773 0.000) 18.256 2.844 ( 0.084 1.846 0.000) 1.848 2.883 ( 12.603 6.489 0.000) 14.176 3.266 ( 1.977 1.484 0.000) 2.472 3.577 ( -5.381 -4.388 0.000) 6.943 3.806 ( -0.411 -3.317 0.000) 3.342 4.040 ( -5.778 -6.216 0.000) 8.486 4.338 ( -3.113 -0.949 0.000) 3.255 4.557 ( -0.897 -3.446 0.000) 3.561 4.822 ( -1.319 1.894 0.000) 2.308 4.969 ( 0.342 -0.697 0.000) 0.777 5.331 ( -2.057 -0.466 0.000) 2.110 5.396 ( -3.999 -0.928 0.000) 4.105 5.526 ( -3.813 0.882 0.000) 3.914 6.070 ( 3.545 -5.392 0.000) 6.453 7.244 ( 0.799 0.426 0.000) 0.906 7.292 ( -0.171 -0.382 0.000) 0.419 ======================= Grid point 18 (12/57) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -5.128 13.700 0.000) 14.629 1.380 ( 5.491 -2.332 0.000) 5.966 1.644 ( 0.091 1.206 0.000) 1.209 1.804 ( -8.194 11.421 0.000) 14.056 1.930 ( -0.715 6.263 0.000) 6.303 2.596 ( 2.007 -1.661 0.000) 2.605 2.780 ( 2.665 3.260 0.000) 4.211 2.850 ( -0.154 0.068 0.000) 0.168 2.969 ( 9.335 1.607 0.000) 9.472 3.075 ( 5.805 -1.267 0.000) 5.942 3.316 ( 1.103 1.764 0.000) 2.080 3.467 ( -3.009 -1.719 0.000) 3.466 3.763 ( 0.950 -4.914 0.000) 5.005 3.926 ( -1.272 -3.288 0.000) 3.526 4.293 ( -1.608 0.552 0.000) 1.700 4.525 ( 0.303 -1.824 0.000) 1.849 4.820 ( -1.267 2.093 0.000) 2.446 4.967 ( 0.097 -0.319 0.000) 0.334 5.297 ( -1.423 0.320 0.000) 1.458 5.321 ( -3.255 1.064 0.000) 3.425 5.491 ( -0.604 -0.464 0.000) 0.762 6.065 ( 2.833 -5.754 0.000) 6.414 7.258 ( 0.425 0.051 0.000) 0.428 7.285 ( -0.055 -0.398 0.000) 0.402 ======================= Grid point 27 (13/57) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 4.449 7.706 0.000) 8.898 1.277 ( 10.046 17.401 0.000) 20.093 1.456 ( 5.605 9.708 0.000) 11.210 1.707 ( 0.764 1.323 0.000) 1.528 1.883 ( 6.509 11.275 0.000) 13.019 2.234 ( 2.093 3.626 0.000) 4.187 2.249 ( 7.849 13.595 0.000) 15.699 2.369 ( 11.611 20.110 0.000) 23.222 2.506 ( 2.076 3.595 0.000) 4.152 2.785 ( 3.082 5.339 0.000) 6.165 3.216 ( 0.712 1.234 0.000) 1.424 3.783 ( -5.369 -9.299 0.000) 10.737 3.846 ( -1.733 -3.002 0.000) 3.467 4.274 ( -5.994 -10.383 0.000) 11.989 4.459 ( -2.246 -3.891 0.000) 4.493 4.595 ( -2.424 -4.199 0.000) 4.849 4.853 ( 0.766 1.326 0.000) 1.531 4.948 ( -0.216 -0.374 0.000) 0.432 5.381 ( -0.322 -0.557 0.000) 0.643 5.438 ( -0.418 -0.724 0.000) 0.835 5.785 ( 0.228 0.396 0.000) 0.457 5.877 ( -0.685 -1.187 0.000) 1.371 7.216 ( 0.638 1.104 0.000) 1.275 7.297 ( -0.143 -0.248 0.000) 0.287 ======================= Grid point 28 (14/57) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 6.695 5.138 0.000) 8.439 1.511 ( -3.494 21.639 0.000) 21.919 1.697 ( -1.805 -0.030 0.000) 1.805 1.759 ( 13.476 7.872 0.000) 15.607 2.047 ( -3.579 14.215 0.000) 14.659 2.399 ( 11.255 2.019 0.000) 11.435 2.511 ( 9.504 8.568 0.000) 12.796 2.574 ( 2.813 2.739 0.000) 3.926 2.743 ( 11.239 10.154 0.000) 15.146 2.858 ( 0.796 2.007 0.000) 2.159 3.251 ( 1.491 1.856 0.000) 2.381 3.615 ( -4.547 -5.868 0.000) 7.424 3.783 ( -1.565 -4.100 0.000) 4.388 4.067 ( -5.689 -8.509 0.000) 10.236 4.382 ( -2.777 -1.525 0.000) 3.168 4.526 ( -0.608 -3.959 0.000) 4.005 4.871 ( -1.026 2.357 0.000) 2.570 4.946 ( 0.933 -1.001 0.000) 1.369 5.362 ( -1.351 -0.162 0.000) 1.360 5.417 ( -0.653 -1.473 0.000) 1.611 5.679 ( -10.065 2.368 0.000) 10.340 5.904 ( 6.384 -8.438 0.000) 10.581 7.236 ( 0.608 0.613 0.000) 0.863 7.290 ( -0.207 -0.455 0.000) 0.500 ======================= Grid point 29 (15/57) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 5.663 3.152 0.000) 6.481 1.643 ( -6.405 20.635 0.000) 21.606 1.651 ( -1.676 -2.359 0.000) 2.894 2.007 ( 3.311 10.116 0.000) 10.644 2.094 ( -7.551 15.483 0.000) 17.226 2.540 ( 3.350 -0.695 0.000) 3.422 2.715 ( 7.602 3.939 0.000) 8.561 2.766 ( 12.790 1.138 0.000) 12.841 2.866 ( -0.689 0.182 0.000) 0.712 2.953 ( 6.204 -0.296 0.000) 6.211 3.309 ( 2.213 2.703 0.000) 3.493 3.503 ( -3.099 -2.508 0.000) 3.987 3.697 ( -1.280 -7.185 0.000) 7.298 3.913 ( -2.716 -5.905 0.000) 6.500 4.334 ( -2.046 0.600 0.000) 2.132 4.492 ( 0.586 -2.744 0.000) 2.806 4.872 ( -1.499 2.631 0.000) 3.028 4.956 ( 0.775 -0.464 0.000) 0.904 5.334 ( -1.876 0.817 0.000) 2.046 5.388 ( -1.745 0.116 0.000) 1.749 5.536 ( -6.282 -0.016 0.000) 6.282 5.911 ( 5.121 -9.470 0.000) 10.766 7.250 ( 0.490 0.184 0.000) 0.524 7.281 ( -0.156 -0.591 0.000) 0.611 ======================= Grid point 30 (16/57) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -0.041 0.071 0.000) 0.082 1.615 ( 1.271 -2.201 0.000) 2.542 1.695 ( -10.811 18.725 0.000) 21.622 2.087 ( -4.775 8.271 0.000) 9.550 2.106 ( -8.897 15.411 0.000) 17.795 2.561 ( 0.831 -1.439 0.000) 1.661 2.833 ( 0.378 -0.656 0.000) 0.757 2.840 ( -0.767 1.328 0.000) 1.533 2.941 ( 2.884 -4.996 0.000) 5.769 2.963 ( 4.666 -8.083 0.000) 9.333 3.358 ( -1.098 1.902 0.000) 2.197 3.459 ( -0.401 0.695 0.000) 0.802 3.630 ( 4.103 -7.106 0.000) 8.206 3.858 ( 1.852 -3.208 0.000) 3.704 4.320 ( -1.062 1.840 0.000) 2.125 4.485 ( 1.212 -2.099 0.000) 2.423 4.872 ( -1.555 2.694 0.000) 3.110 4.961 ( 0.197 -0.342 0.000) 0.394 5.320 ( -1.000 1.732 0.000) 2.000 5.369 ( -1.987 3.441 0.000) 3.973 5.478 ( 0.282 -0.489 0.000) 0.564 5.906 ( 5.329 -9.230 0.000) 10.657 7.256 ( 0.090 -0.156 0.000) 0.180 7.276 ( 0.254 -0.440 0.000) 0.508 ======================= Grid point 41 (17/57) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 3.685 6.383 0.000) 7.371 1.654 ( -1.964 -3.402 0.000) 3.928 1.913 ( 6.953 12.043 0.000) 13.906 1.958 ( 8.581 14.863 0.000) 17.162 2.311 ( 4.781 8.281 0.000) 9.562 2.456 ( 2.411 4.176 0.000) 4.822 2.636 ( 2.449 4.243 0.000) 4.899 2.653 ( 3.366 5.831 0.000) 6.733 2.872 ( -0.183 -0.318 0.000) 0.367 2.886 ( 1.752 3.035 0.000) 3.504 3.301 ( 1.683 2.915 0.000) 3.366 3.519 ( -1.900 -3.291 0.000) 3.800 3.672 ( -3.828 -6.631 0.000) 7.657 3.906 ( -3.890 -6.738 0.000) 7.780 4.362 ( -0.261 -0.453 0.000) 0.523 4.466 ( -1.109 -1.921 0.000) 2.218 4.912 ( 0.702 1.216 0.000) 1.404 4.935 ( 0.139 0.241 0.000) 0.279 5.366 ( 0.388 0.672 0.000) 0.776 5.387 ( -0.706 -1.224 0.000) 1.413 5.702 ( -2.155 -3.733 0.000) 4.311 5.712 ( -3.303 -5.721 0.000) 6.606 7.246 ( 0.226 0.391 0.000) 0.451 7.279 ( -0.328 -0.569 0.000) 0.657 ======================= Grid point 42 (18/57) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 2.339 4.820 0.000) 5.357 1.576 ( -1.279 -4.541 0.000) 4.718 2.064 ( -6.127 19.002 0.000) 19.966 2.225 ( 2.297 10.168 0.000) 10.424 2.385 ( -5.230 11.096 0.000) 12.267 2.531 ( 2.217 -0.180 0.000) 2.224 2.729 ( 8.932 -4.057 0.000) 9.810 2.802 ( 4.276 4.627 0.000) 6.300 2.859 ( -0.443 -0.535 0.000) 0.695 2.863 ( -0.815 -8.106 0.000) 8.147 3.370 ( 2.577 2.859 0.000) 3.849 3.477 ( -0.890 -0.188 0.000) 0.910 3.524 ( -2.574 -8.730 0.000) 9.101 3.804 ( -0.653 -4.317 0.000) 4.366 4.359 ( -0.914 1.696 0.000) 1.926 4.443 ( 0.693 -2.154 0.000) 2.263 4.920 ( -0.959 1.862 0.000) 2.095 4.950 ( 0.752 -0.158 0.000) 0.769 5.360 ( -1.397 1.169 0.000) 1.821 5.412 ( 2.158 2.893 0.000) 3.609 5.527 ( -7.863 -0.702 0.000) 7.894 5.705 ( 5.457 -9.905 0.000) 11.309 7.253 ( 0.208 0.167 0.000) 0.267 7.269 ( -0.116 -0.582 0.000) 0.593 ======================= Grid point 54 (19/57) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -2.603 -4.509 0.000) 5.207 1.473 ( 2.603 4.509 0.000) 5.207 2.317 ( -0.000 -0.000 0.000) 0.000 2.360 ( -0.000 -0.000 0.000) 0.000 2.516 ( -1.099 -1.903 0.000) 2.198 2.516 ( 1.099 1.903 0.000) 2.198 2.690 ( -2.211 -3.830 0.000) 4.422 2.690 ( 2.211 3.830 0.000) 4.422 2.853 ( -0.000 -0.000 0.000) 0.000 2.873 ( -0.000 -0.000 0.000) 0.000 3.407 ( -0.496 -0.859 0.000) 0.992 3.407 ( 0.496 0.859 0.000) 0.992 3.479 ( -0.000 -0.000 0.000) 0.000 3.755 ( -0.000 -0.000 0.000) 0.000 4.399 ( -1.028 -1.780 0.000) 2.056 4.399 ( 1.028 1.780 0.000) 2.056 4.945 ( -0.275 -0.477 0.000) 0.551 4.945 ( 0.275 0.477 0.000) 0.551 5.372 ( -0.000 -0.000 0.000) 0.000 5.508 ( -1.828 -3.166 0.000) 3.656 5.508 ( 1.828 3.166 0.000) 3.656 5.543 ( -0.000 -0.000 0.000) 0.000 7.259 ( -0.186 -0.323 0.000) 0.373 7.259 ( 0.186 0.323 0.000) 0.373 ======================= Grid point 157 (20/57) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 0.000 0.000 17.052) 17.052 0.331 ( 0.000 0.000 17.052) 17.052 0.686 ( 0.000 0.000 35.211) 35.211 1.117 ( -0.000 0.000 -9.035) 9.035 1.117 ( 0.000 0.000 -9.035) 9.035 1.572 ( 0.000 0.000 8.368) 8.368 1.572 ( -0.000 -0.000 8.368) 8.368 2.126 ( 0.000 -0.000 -6.552) 6.552 2.126 ( -0.000 0.000 -6.552) 6.552 2.158 ( -0.000 0.000 -11.820) 11.820 4.006 ( 0.000 0.000 -0.639) 0.639 4.113 ( 0.000 -0.000 -4.117) 4.117 4.666 ( 0.000 -0.000 3.700) 3.700 4.714 ( -0.000 -0.000 1.779) 1.779 4.714 ( 0.000 -0.000 1.779) 1.779 4.811 ( -0.000 0.000 -0.665) 0.665 4.811 ( -0.000 0.000 -0.665) 0.665 4.865 ( 0.000 0.000 -1.887) 1.887 5.383 ( -0.000 0.000 0.152) 0.152 5.383 ( 0.000 -0.000 0.152) 0.152 5.390 ( 0.000 0.000 -0.030) 0.030 5.390 ( 0.000 0.000 -0.030) 0.030 7.154 ( 0.000 0.000 0.103) 0.103 7.276 ( -0.000 0.000 -2.742) 2.742 ======================= Grid point 158 (21/57) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 6.386 3.687 11.883) 13.985 0.583 ( 13.104 7.565 13.407) 20.216 0.881 ( 16.307 9.415 21.741) 28.762 1.141 ( 1.855 1.071 -10.185) 10.408 1.246 ( 9.923 5.729 -10.021) 15.222 1.587 ( 1.494 0.862 9.785) 9.935 1.656 ( 7.536 4.351 9.686) 13.021 2.150 ( -0.397 -0.229 -10.603) 10.613 2.166 ( 3.141 1.813 -6.398) 7.355 2.238 ( 8.336 4.813 -6.031) 11.358 3.428 ( -14.234 -8.218 18.245) 24.557 4.026 ( -6.131 -3.540 -6.488) 9.603 4.527 ( -9.971 -5.757 4.730) 12.447 4.676 ( -2.876 -1.661 2.004) 3.879 4.770 ( -6.050 -3.493 -2.294) 7.353 4.805 ( -0.469 -0.271 -1.167) 1.286 4.840 ( 1.022 0.590 -0.683) 1.363 4.863 ( 2.450 1.415 -0.307) 2.846 5.383 ( 0.463 0.267 0.565) 0.778 5.425 ( 2.091 1.207 -0.447) 2.456 5.484 ( 5.380 3.106 0.339) 6.222 5.653 ( 9.779 5.646 -7.014) 13.293 7.159 ( 0.403 0.233 0.087) 0.473 7.275 ( 0.035 0.020 -2.688) 2.688 ======================= Grid point 159 (22/57) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 9.002 5.197 5.287) 11.662 0.850 ( 10.105 5.834 15.206) 19.167 1.194 ( 2.449 1.414 -11.926) 12.256 1.380 ( 23.302 13.453 5.533) 27.470 1.531 ( 12.609 7.280 -9.807) 17.554 1.651 ( 3.864 2.231 12.283) 13.069 1.922 ( 13.634 7.871 7.841) 17.587 2.162 ( 2.558 1.477 -5.774) 6.486 2.264 ( 4.769 2.754 -6.019) 8.158 2.469 ( 9.916 5.725 -4.932) 12.467 3.279 ( -1.781 -1.028 9.038) 9.269 3.876 ( -5.683 -3.281 -8.517) 10.752 4.261 ( -11.500 -6.640 6.439) 14.758 4.584 ( -9.175 -5.297 -3.833) 11.266 4.591 ( -3.972 -2.293 2.543) 5.245 4.791 ( -0.713 -0.412 -2.338) 2.479 4.814 ( -2.550 -1.472 1.625) 3.363 4.919 ( 1.678 0.969 -1.188) 2.273 5.397 ( 0.490 0.283 1.046) 1.189 5.474 ( 1.732 1.000 -0.842) 2.170 5.569 ( 1.514 0.874 2.086) 2.722 5.846 ( 7.061 4.077 -4.723) 9.423 7.175 ( 0.991 0.572 0.064) 1.146 7.278 ( 0.134 0.078 -2.372) 2.377 ======================= Grid point 160 (23/57) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 9.050 5.225 1.495) 10.557 1.087 ( 9.859 5.692 11.900) 16.468 1.254 ( 2.595 1.498 -11.790) 12.165 1.754 ( 4.895 2.826 -7.758) 9.598 1.765 ( 5.417 3.128 13.240) 14.643 1.941 ( 22.925 13.236 1.406) 26.509 2.225 ( 12.048 6.956 -3.679) 14.391 2.366 ( 14.169 8.181 5.491) 17.258 2.381 ( 4.887 2.822 -5.535) 7.905 2.674 ( 6.809 3.931 -3.634) 8.661 3.272 ( 0.638 0.369 6.422) 6.464 3.765 ( -3.943 -2.276 -7.303) 8.605 4.006 ( -9.328 -5.385 6.131) 12.393 4.348 ( -10.234 -5.909 -4.400) 12.610 4.496 ( -3.896 -2.249 3.254) 5.552 4.736 ( -3.720 -2.148 2.388) 4.914 4.773 ( -0.741 -0.428 -3.589) 3.689 4.938 ( 0.046 0.027 -3.137) 3.137 5.398 ( -0.529 -0.305 1.578) 1.692 5.501 ( 0.500 0.288 -1.042) 1.191 5.564 ( -1.683 -0.972 4.347) 4.761 5.985 ( 4.352 2.513 -5.708) 7.605 7.203 ( 1.263 0.729 0.017) 1.459 7.281 ( 0.129 0.074 -1.859) 1.865 ======================= Grid point 161 (24/57) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 7.261 4.192 -0.369) 8.392 1.314 ( 8.951 5.168 8.499) 13.381 1.315 ( 2.412 1.393 -10.328) 10.697 1.788 ( -0.783 -0.452 -4.416) 4.508 1.894 ( 5.117 2.954 12.844) 14.138 2.446 ( 18.204 10.510 -0.927) 21.041 2.488 ( 3.907 2.256 -5.047) 6.769 2.532 ( 13.124 7.577 -0.231) 15.156 2.711 ( 12.819 7.401 0.177) 14.803 2.792 ( 4.025 2.324 -1.483) 4.878 3.296 ( 1.282 0.740 5.348) 5.549 3.661 ( -5.196 -3.000 -2.108) 6.359 3.843 ( -4.181 -2.414 0.913) 4.914 4.117 ( -8.690 -5.017 -4.216) 10.884 4.410 ( -3.206 -1.851 4.080) 5.509 4.651 ( -3.105 -1.793 3.070) 4.721 4.757 ( -0.631 -0.364 -4.588) 4.645 4.929 ( -0.656 -0.379 -4.687) 4.747 5.372 ( -1.471 -0.850 2.254) 2.823 5.500 ( -3.415 -1.972 6.619) 7.705 5.500 ( -0.427 -0.246 -1.107) 1.211 6.050 ( 1.207 0.697 -6.923) 7.062 7.231 ( 1.028 0.594 -0.076) 1.190 7.283 ( -0.013 -0.007 -1.346) 1.346 ======================= Grid point 162 (25/57) ======================= q-point: ( 0.42 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 4.072 2.351 -1.137) 4.837 1.363 ( 1.475 0.852 -8.991) 9.151 1.506 ( 7.055 4.073 5.454) 9.803 1.744 ( -2.773 -1.601 -1.037) 3.366 1.995 ( 3.098 1.789 12.177) 12.691 2.562 ( 2.164 1.249 -4.670) 5.296 2.715 ( 5.644 3.259 -0.102) 6.518 2.809 ( 2.991 1.727 -2.569) 4.304 2.885 ( 11.149 6.437 1.213) 12.930 3.001 ( 8.741 5.047 -2.031) 10.296 3.326 ( 1.022 0.590 3.630) 3.817 3.534 ( -4.890 -2.823 0.896) 5.717 3.778 ( -1.842 -1.063 -3.193) 3.837 3.953 ( -4.690 -2.708 -3.732) 6.577 4.348 ( -1.876 -1.083 4.821) 5.285 4.599 ( -1.229 -0.709 4.041) 4.283 4.744 ( -0.382 -0.220 -5.227) 5.245 4.913 ( -0.538 -0.310 -5.276) 5.312 5.337 ( -1.277 -0.737 2.924) 3.275 5.419 ( -2.912 -1.681 8.485) 9.127 5.487 ( -0.545 -0.315 -1.124) 1.288 6.054 ( -0.518 -0.299 -7.626) 7.650 7.251 ( 0.596 0.344 -0.197) 0.716 7.280 ( -0.154 -0.089 -0.971) 0.987 ======================= Grid point 163 (26/57) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 0.000 0.000 -1.314) 1.314 1.381 ( 0.000 0.000 -8.504) 8.504 1.632 ( 0.000 0.000 3.261) 3.261 1.671 ( 0.000 0.000 1.347) 1.347 2.033 ( 0.000 0.000 11.883) 11.883 2.588 ( 0.000 0.000 -4.525) 4.525 2.770 ( 0.000 0.000 0.235) 0.235 2.841 ( -0.000 -0.000 -1.488) 1.488 3.042 ( 0.000 0.000 0.132) 0.132 3.119 ( 0.000 0.000 -2.394) 2.394 3.338 ( 0.000 0.000 2.168) 2.168 3.461 ( 0.000 0.000 1.206) 1.206 3.754 ( 0.000 0.000 -3.926) 3.926 3.898 ( 0.000 0.000 -3.524) 3.524 4.325 ( 0.000 0.000 5.130) 5.130 4.586 ( 0.000 0.000 4.553) 4.553 4.740 ( 0.000 0.000 -5.450) 5.450 4.906 ( 0.000 0.000 -5.326) 5.326 5.320 ( 0.000 0.000 3.215) 3.215 5.381 ( 0.000 0.000 9.240) 9.240 5.480 ( 0.000 0.000 -1.127) 1.127 6.044 ( 0.000 0.000 -7.835) 7.835 7.259 ( 0.000 0.000 -0.269) 0.269 7.278 ( 0.000 0.000 -0.821) 0.821 ======================= Grid point 171 (27/57) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 7.739 13.405 6.106) 16.640 0.753 ( 5.047 8.742 13.020) 16.475 1.115 ( 6.019 10.425 8.687) 14.845 1.292 ( 7.486 12.966 -8.980) 17.459 1.399 ( 5.347 9.262 -10.122) 14.725 1.708 ( 5.797 10.041 11.252) 16.157 1.792 ( 5.927 10.265 10.141) 15.600 2.129 ( -0.347 -0.600 -9.274) 9.300 2.259 ( 3.246 5.622 -4.846) 8.101 2.398 ( 5.765 9.985 -5.572) 12.806 3.294 ( -1.963 -3.400 10.602) 11.306 3.914 ( -3.595 -6.226 -8.297) 10.978 4.331 ( -6.640 -11.501 6.013) 14.578 4.637 ( -4.986 -8.637 -3.648) 10.619 4.644 ( -1.732 -3.000 2.289) 4.153 4.787 ( -1.189 -2.059 -0.217) 2.388 4.820 ( -0.826 -1.431 0.409) 1.702 4.896 ( 1.033 1.789 -1.310) 2.446 5.399 ( 0.426 0.738 1.333) 1.582 5.434 ( 0.788 1.365 0.447) 1.638 5.631 ( 3.675 6.366 -0.548) 7.371 5.756 ( 2.768 4.795 -4.459) 7.109 7.169 ( 0.480 0.831 0.071) 0.962 7.277 ( 0.062 0.108 -2.485) 2.488 ======================= Grid point 172 (28/57) ======================= q-point: ( 0.17 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 2.006 17.659 2.259) 17.916 0.949 ( 8.067 5.267 10.627) 14.345 1.308 ( 4.583 7.621 -3.196) 9.450 1.557 ( 10.115 7.521 1.277) 12.669 1.651 ( 11.478 5.464 -7.882) 14.958 1.943 ( 3.926 20.302 8.003) 22.173 2.084 ( 10.553 6.694 -0.633) 12.513 2.182 ( 10.269 3.155 0.571) 10.757 2.379 ( 3.006 6.500 -3.130) 7.816 2.609 ( 6.594 7.449 -4.450) 10.898 3.266 ( 0.100 -0.110 6.924) 6.926 3.797 ( -3.299 -4.082 -8.178) 9.717 4.088 ( -7.824 -9.235 6.555) 13.765 4.430 ( -7.503 -9.102 -4.397) 12.588 4.556 ( -4.503 -1.956 3.037) 5.773 4.729 ( -0.827 -5.220 2.278) 5.755 4.800 ( -1.264 0.696 -2.479) 2.868 4.921 ( 0.982 -0.599 -2.851) 3.074 5.409 ( -0.224 0.660 2.086) 2.199 5.463 ( 1.468 -0.478 1.025) 1.853 5.675 ( -5.054 6.347 -0.212) 8.116 5.880 ( 7.523 -0.755 -4.380) 8.738 7.192 ( 0.927 1.022 0.036) 1.380 7.279 ( 0.108 0.086 -2.055) 2.059 ======================= Grid point 173 (29/57) ======================= q-point: ( 0.25 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 0.594 17.254 0.181) 17.265 1.137 ( 8.162 3.045 7.307) 11.370 1.439 ( -0.621 11.884 -6.139) 13.390 1.771 ( 5.673 0.558 1.475) 5.888 1.835 ( 5.216 6.006 2.575) 8.361 2.279 ( 12.835 13.400 1.110) 18.589 2.308 ( 12.520 3.811 -4.392) 13.805 2.490 ( 5.133 6.820 -1.704) 8.705 2.544 ( 13.871 8.498 3.056) 16.552 2.763 ( 3.549 4.486 -2.964) 6.443 3.280 ( 1.067 0.453 5.642) 5.760 3.702 ( -3.421 -3.809 -4.905) 7.090 3.886 ( -5.359 -5.885 3.784) 8.813 4.198 ( -7.858 -8.218 -4.409) 12.195 4.460 ( -4.031 -1.483 3.951) 5.835 4.656 ( -1.293 -4.780 3.004) 5.792 4.785 ( -1.647 1.376 -4.128) 4.653 4.922 ( 0.422 -1.353 -4.297) 4.525 5.400 ( -1.407 0.356 2.645) 3.017 5.469 ( 0.426 -1.676 1.740) 2.453 5.615 ( -6.678 3.410 1.218) 7.596 5.977 ( 5.321 -3.201 -5.632) 8.383 7.220 ( 0.994 0.800 -0.040) 1.276 7.281 ( 0.064 -0.067 -1.547) 1.550 ======================= Grid point 174 (30/57) ======================= q-point: ( 0.33 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -1.890 15.987 -0.803) 16.118 1.294 ( 6.314 1.533 2.889) 7.111 1.544 ( -0.520 10.720 -3.189) 11.196 1.788 ( -2.399 1.383 -2.750) 3.903 1.990 ( 3.229 6.799 10.336) 12.786 2.498 ( 6.152 -0.187 -5.304) 8.125 2.621 ( 9.866 5.922 -0.384) 11.514 2.697 ( 12.811 6.971 1.321) 14.644 2.816 ( 2.785 2.917 -1.850) 4.437 2.878 ( 9.563 5.152 -0.912) 10.901 3.309 ( 1.421 0.507 4.195) 4.458 3.586 ( -4.576 -3.963 -0.042) 6.054 3.778 ( -1.700 -4.129 -1.703) 4.779 4.000 ( -5.504 -6.066 -3.975) 9.104 4.386 ( -2.983 -0.504 4.743) 5.625 4.596 ( -0.602 -3.076 3.740) 4.880 4.771 ( -1.584 1.603 -5.066) 5.545 4.913 ( 0.001 -0.944 -5.171) 5.257 5.371 ( -2.139 0.578 3.134) 3.839 5.442 ( -1.404 -2.034 4.089) 4.778 5.531 ( -4.640 1.246 1.340) 4.988 6.006 ( 2.866 -4.772 -6.536) 8.585 7.242 ( 0.764 0.385 -0.153) 0.869 7.280 ( -0.033 -0.271 -1.114) 1.147 ======================= Grid point 175 (31/57) ======================= q-point: ( 0.42 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -5.216 13.766 -1.152) 14.766 1.382 ( 1.544 1.583 -0.692) 2.317 1.639 ( 1.765 4.755 0.339) 5.083 1.743 ( -5.569 4.337 -2.135) 7.374 2.078 ( -1.021 6.094 10.560) 12.235 2.558 ( 2.156 -1.204 -3.980) 4.683 2.777 ( 2.612 3.069 -0.171) 4.033 2.834 ( 0.218 0.536 -1.540) 1.646 2.971 ( 8.726 1.323 0.333) 8.832 3.055 ( 5.712 -0.684 -1.913) 6.062 3.334 ( 0.655 0.321 1.856) 1.994 3.481 ( -2.929 -1.901 0.885) 3.602 3.721 ( 0.536 -4.550 -3.259) 5.622 3.890 ( -1.141 -3.298 -3.629) 5.035 4.346 ( -1.607 0.806 5.222) 5.522 4.572 ( 0.518 -1.670 4.457) 4.788 4.763 ( -1.301 1.861 -5.528) 5.976 4.905 ( -0.035 -0.415 -5.416) 5.432 5.346 ( -1.664 1.545 3.157) 3.889 5.392 ( -1.600 -0.818 7.464) 7.678 5.488 ( -1.144 0.224 0.055) 1.167 5.997 ( 2.296 -4.974 -6.917) 8.824 7.255 ( 0.407 0.016 -0.267) 0.486 7.276 ( -0.002 -0.347 -0.848) 0.916 ======================= Grid point 184 (32/57) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 4.112 7.123 9.376) 12.473 1.262 ( 9.136 15.824 -1.291) 18.318 1.469 ( 5.371 9.303 2.017) 10.930 1.689 ( 2.277 3.943 -1.728) 4.870 1.841 ( 7.019 12.157 -3.542) 14.477 2.155 ( 2.678 4.638 -7.449) 9.174 2.320 ( 6.537 11.322 5.872) 14.332 2.396 ( 10.218 17.698 2.393) 20.576 2.498 ( 2.917 5.053 -0.203) 5.838 2.754 ( 3.473 6.016 -3.489) 7.773 3.272 ( 0.377 0.654 5.648) 5.699 3.712 ( -2.505 -4.340 -5.966) 7.791 3.905 ( -4.624 -8.008 4.691) 10.369 4.226 ( -5.910 -10.237 -4.506) 12.650 4.499 ( -1.910 -3.308 4.045) 5.563 4.629 ( -2.337 -4.048 3.180) 5.654 4.817 ( 0.417 0.722 -3.651) 3.745 4.902 ( -0.554 -0.959 -4.423) 4.559 5.416 ( -0.056 -0.098 3.266) 3.268 5.456 ( -0.265 -0.459 1.710) 1.790 5.767 ( 0.137 0.237 -1.787) 1.808 5.839 ( -0.547 -0.948 -3.634) 3.795 7.215 ( 0.619 1.073 -0.033) 1.239 7.280 ( -0.019 -0.034 -1.629) 1.629 ======================= Grid point 185 (33/57) ======================= q-point: ( 0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 5.553 5.344 8.554) 11.514 1.491 ( -2.229 19.486 -1.930) 19.708 1.648 ( 0.340 7.604 -2.120) 7.902 1.803 ( 7.499 3.681 1.758) 8.537 2.034 ( 0.771 12.418 -0.943) 12.478 2.328 ( 11.518 1.218 -7.029) 13.548 2.535 ( 6.601 8.398 3.002) 11.096 2.606 ( 4.570 4.880 2.700) 7.211 2.731 ( 10.052 8.586 -0.934) 13.253 2.844 ( 1.569 3.045 -1.865) 3.900 3.292 ( 0.992 0.766 4.147) 4.333 3.611 ( -3.331 -4.701 -1.651) 5.994 3.769 ( -2.993 -5.654 0.071) 6.398 4.024 ( -5.475 -8.267 -4.137) 10.744 4.433 ( -2.662 -1.004 4.989) 5.743 4.565 ( -0.422 -3.690 3.728) 5.262 4.821 ( -1.470 1.925 -4.904) 5.470 4.892 ( 0.801 -1.322 -5.134) 5.362 5.406 ( -1.006 0.215 3.872) 4.006 5.439 ( -0.545 -1.354 2.169) 2.615 5.673 ( -8.621 1.944 -0.491) 8.851 5.864 ( 5.421 -7.274 -3.996) 9.913 7.234 ( 0.579 0.566 -0.137) 0.821 7.277 ( -0.085 -0.299 -1.217) 1.256 ======================= Grid point 186 (34/57) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 4.029 3.880 6.775) 8.786 1.613 ( -3.782 13.518 -2.115) 14.196 1.675 ( -3.545 6.995 1.736) 8.032 1.931 ( -3.260 12.140 -5.153) 13.585 2.169 ( 0.659 9.932 4.854) 11.074 2.488 ( 5.274 -0.624 -5.006) 7.298 2.721 ( 6.785 4.265 0.816) 8.055 2.787 ( 10.357 1.355 1.717) 10.585 2.853 ( 0.209 0.793 -1.141) 1.405 2.940 ( 5.651 -0.140 -1.446) 5.835 3.322 ( 1.313 0.929 1.507) 2.204 3.512 ( -2.980 -2.900 -0.029) 4.158 3.665 ( -1.465 -6.738 -1.906) 7.154 3.876 ( -2.595 -5.687 -3.662) 7.245 4.390 ( -2.067 0.855 5.418) 5.861 4.537 ( 0.806 -2.460 4.431) 5.132 4.813 ( -1.665 2.262 -5.681) 6.337 4.895 ( 0.562 -0.666 -5.551) 5.620 5.390 ( -1.296 1.064 4.558) 4.857 5.413 ( -1.096 -0.545 2.438) 2.728 5.548 ( -5.817 0.428 1.567) 6.040 5.868 ( 4.221 -8.090 -4.425) 10.142 7.247 ( 0.459 0.129 -0.261) 0.544 7.272 ( -0.075 -0.490 -0.901) 1.029 ======================= Grid point 187 (35/57) ======================= q-point: ( 0.42 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( -0.932 1.615 5.443) 5.754 1.632 ( -0.567 0.982 0.902) 1.449 1.692 ( -9.338 16.173 0.620) 18.685 1.960 ( -7.558 13.091 -6.657) 16.517 2.229 ( -4.528 7.843 6.244) 11.001 2.527 ( 0.956 -1.656 -3.481) 3.971 2.828 ( 0.060 -0.104 -0.439) 0.455 2.838 ( -0.945 1.636 -0.248) 1.905 2.937 ( 3.000 -5.196 -0.354) 6.010 2.957 ( 4.345 -7.526 -0.629) 8.713 3.347 ( -0.494 0.856 -0.630) 1.173 3.463 ( 0.092 -0.160 -0.460) 0.496 3.606 ( 3.319 -5.749 -1.161) 6.739 3.823 ( 1.768 -3.063 -3.491) 4.969 4.376 ( -1.123 1.945 5.533) 5.971 4.534 ( 1.160 -2.010 4.757) 5.293 4.810 ( -1.420 2.460 -5.976) 6.616 4.897 ( 0.231 -0.400 -5.681) 5.699 5.385 ( -0.122 0.211 5.278) 5.283 5.397 ( -1.797 3.112 2.448) 4.348 5.496 ( -0.408 0.707 2.207) 2.354 5.862 ( 4.482 -7.763 -4.527) 10.042 7.252 ( 0.109 -0.189 -0.340) 0.404 7.267 ( 0.232 -0.401 -0.761) 0.891 ======================= Grid point 198 (36/57) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 3.366 5.830 8.509) 10.850 1.652 ( -0.460 -0.796 -0.401) 1.003 1.913 ( 6.823 11.817 0.240) 13.647 1.958 ( 7.588 13.142 0.296) 15.178 2.273 ( 4.660 8.071 -3.676) 10.018 2.370 ( 2.390 4.139 -7.700) 9.062 2.667 ( 2.984 5.168 3.149) 6.747 2.700 ( 2.625 4.547 3.798) 6.480 2.844 ( 1.096 1.899 -2.071) 3.016 2.891 ( 0.788 1.366 -0.498) 1.654 3.313 ( 0.766 1.326 1.398) 2.073 3.523 ( -2.076 -3.596 -0.871) 4.242 3.644 ( -3.696 -6.402 -1.071) 7.469 3.869 ( -3.689 -6.389 -3.600) 8.209 4.420 ( -0.194 -0.337 5.607) 5.620 4.510 ( -0.913 -1.581 4.377) 4.743 4.853 ( 0.426 0.737 -5.768) 5.830 4.876 ( 0.016 0.028 -5.552) 5.552 5.412 ( -0.687 -1.189 2.368) 2.738 5.414 ( 0.420 0.728 4.079) 4.164 5.687 ( -1.964 -3.401 -1.444) 4.184 5.705 ( -2.590 -4.485 -0.751) 5.233 7.243 ( 0.191 0.332 -0.259) 0.462 7.270 ( -0.254 -0.440 -0.927) 1.058 ======================= Grid point 199 (37/57) ======================= q-point: ( 0.33 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 1.782 4.386 7.160) 8.584 1.610 ( -0.830 -3.151 3.133) 4.520 2.056 ( -6.446 18.867 -0.668) 19.949 2.193 ( -0.729 11.785 -3.033) 12.190 2.365 ( -1.066 7.982 -2.068) 8.314 2.477 ( 4.355 -0.516 -4.988) 6.642 2.746 ( 6.846 -4.027 1.470) 8.077 2.816 ( 2.981 4.261 1.313) 5.364 2.844 ( 0.308 -5.513 -1.286) 5.669 2.869 ( -1.019 -2.257 0.350) 2.501 3.351 ( 1.674 1.683 -1.552) 2.836 3.453 ( -1.759 -4.306 -3.553) 5.853 3.533 ( -1.134 -4.009 2.361) 4.788 3.774 ( -0.660 -3.907 -3.042) 4.995 4.417 ( -0.967 1.651 5.598) 5.916 4.493 ( 0.793 -1.929 4.968) 5.388 4.855 ( -1.013 1.609 -6.230) 6.514 4.886 ( 0.654 -0.339 -5.940) 5.986 5.392 ( -0.490 -0.252 2.658) 2.714 5.446 ( 0.840 3.257 2.787) 4.368 5.550 ( -6.187 -0.152 2.287) 6.598 5.694 ( 4.503 -8.231 -1.096) 9.446 7.249 ( 0.188 0.101 -0.389) 0.444 7.261 ( -0.082 -0.491 -0.710) 0.867 ======================= Grid point 211 (38/57) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( -2.090 -3.620 5.626) 7.009 1.532 ( 2.090 3.620 5.626) 7.009 2.311 ( -0.000 -0.000 -0.545) 0.545 2.344 ( -0.000 -0.000 -1.505) 1.505 2.462 ( -0.527 -0.913 -5.154) 5.261 2.462 ( 0.527 0.913 -5.154) 5.261 2.691 ( -1.446 -2.504 -0.005) 2.891 2.691 ( 1.446 2.504 -0.005) 2.891 2.863 ( -0.000 -0.000 0.895) 0.895 2.880 ( -0.000 -0.000 0.616) 0.616 3.374 ( -0.330 -0.571 -2.909) 2.983 3.374 ( 0.330 0.571 -2.909) 2.983 3.507 ( -0.000 -0.000 2.874) 2.874 3.730 ( -0.000 -0.000 -2.524) 2.524 4.454 ( -0.940 -1.628 5.369) 5.689 4.454 ( 0.940 1.628 5.369) 5.689 4.877 ( -0.303 -0.524 -6.284) 6.313 4.877 ( 0.303 0.524 -6.284) 6.313 5.390 ( -0.000 -0.000 1.831) 1.831 5.528 ( 0.000 0.000 -1.510) 1.510 5.553 ( -1.413 -2.448 3.734) 4.683 5.553 ( 1.413 2.448 3.734) 4.683 7.253 ( -0.147 -0.255 -0.538) 0.613 7.253 ( 0.147 0.255 -0.538) 0.613 ======================= Grid point 314 (39/57) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 0.000 15.363) 15.363 0.640 ( 0.000 0.000 15.363) 15.363 0.908 ( 0.000 0.000 -12.688) 12.688 0.908 ( 0.000 -0.000 -12.688) 12.688 1.317 ( 0.000 -0.000 30.672) 30.672 1.756 ( 0.000 -0.000 10.679) 10.679 1.756 ( -0.000 -0.000 10.679) 10.679 1.828 ( 0.000 -0.000 -22.600) 22.600 1.961 ( -0.000 -0.000 -10.326) 10.326 1.961 ( 0.000 0.000 -10.326) 10.326 4.002 ( 0.000 -0.000 0.580) 0.580 4.038 ( 0.000 0.000 -3.194) 3.194 4.743 ( -0.000 0.000 4.111) 4.111 4.754 ( -0.000 0.000 2.218) 2.218 4.754 ( -0.000 0.000 2.218) 2.218 4.791 ( 0.000 0.000 -1.543) 1.543 4.791 ( 0.000 -0.000 -1.543) 1.543 4.815 ( -0.000 0.000 -3.297) 3.297 5.386 ( 0.000 0.000 0.193) 0.193 5.386 ( 0.000 0.000 0.193) 0.193 5.389 ( 0.000 -0.000 -0.117) 0.117 5.389 ( 0.000 0.000 -0.117) 0.117 7.168 ( -0.000 0.000 1.556) 1.556 7.215 ( 0.000 0.000 -3.194) 3.194 ======================= Grid point 315 (40/57) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 2.250 1.299 13.814) 14.056 0.812 ( 12.514 7.225 11.842) 18.683 0.921 ( 1.121 0.647 -12.742) 12.808 1.037 ( 10.041 5.797 -11.599) 16.400 1.373 ( 4.885 2.820 26.393) 26.989 1.786 ( 2.397 1.384 -8.535) 8.973 1.791 ( 2.865 1.654 11.315) 11.789 1.920 ( 7.719 4.456 -0.919) 8.960 2.002 ( 3.281 1.894 -10.387) 11.056 2.083 ( 9.280 5.358 -9.814) 14.531 3.705 ( -14.527 -8.387 11.143) 20.138 3.883 ( -9.576 -5.529 -8.248) 13.795 4.623 ( -8.634 -4.985 4.952) 11.132 4.709 ( -7.464 -4.310 -3.984) 9.495 4.724 ( -2.327 -1.344 2.749) 3.844 4.773 ( -1.402 -0.809 -2.244) 2.766 4.838 ( 2.600 1.501 0.403) 3.029 4.851 ( 3.035 1.752 -0.844) 3.605 5.397 ( 0.973 0.562 0.857) 1.413 5.413 ( 1.590 0.918 -0.784) 1.996 5.500 ( 6.843 3.951 1.597) 8.061 5.550 ( 9.415 5.436 -3.806) 11.518 7.172 ( 0.344 0.199 1.479) 1.531 7.216 ( 0.192 0.111 -3.076) 3.084 ======================= Grid point 316 (41/57) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 4.906 2.832 9.950) 11.449 0.965 ( 2.612 1.508 -12.018) 12.390 1.125 ( 11.579 6.685 12.328) 18.187 1.331 ( 13.123 7.577 -10.140) 18.233 1.585 ( 13.685 7.901 14.637) 21.540 1.875 ( 5.980 3.453 -13.269) 14.958 1.886 ( 4.904 2.831 12.289) 13.531 2.105 ( 5.081 2.933 -10.338) 11.887 2.177 ( 12.696 7.330 8.158) 16.777 2.341 ( 11.331 6.542 -8.131) 15.405 3.483 ( -4.740 -2.737 11.483) 12.720 3.694 ( -5.605 -3.236 -10.516) 12.348 4.383 ( -10.856 -6.268 6.225) 13.997 4.494 ( -10.088 -5.824 -5.398) 12.838 4.655 ( -3.195 -1.845 3.925) 5.387 4.731 ( -1.967 -1.136 -3.796) 4.423 4.849 ( -1.388 -0.802 1.967) 2.538 4.887 ( 0.072 0.042 -1.987) 1.989 5.423 ( 0.948 0.547 1.541) 1.890 5.452 ( 1.402 0.809 -1.423) 2.156 5.633 ( 3.779 2.182 4.627) 6.360 5.738 ( 6.112 3.529 -6.104) 9.331 7.186 ( 0.885 0.511 1.280) 1.638 7.226 ( 0.553 0.319 -2.703) 2.777 ======================= Grid point 317 (42/57) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 6.373 3.679 5.843) 9.396 1.044 ( 3.875 2.237 -10.012) 10.966 1.343 ( 7.477 4.317 13.564) 16.079 1.575 ( 6.496 3.750 -10.802) 13.151 2.001 ( 19.638 11.338 5.125) 23.248 2.014 ( 5.545 3.201 12.636) 14.166 2.122 ( 14.639 8.452 -6.775) 18.211 2.232 ( 5.326 3.075 -9.981) 11.724 2.479 ( 11.938 6.892 6.003) 15.035 2.586 ( 8.783 5.071 -5.256) 11.423 3.429 ( -0.618 -0.357 9.458) 9.485 3.609 ( -2.028 -1.171 -9.068) 9.365 4.125 ( -10.408 -6.009 6.379) 13.606 4.245 ( -10.421 -6.016 -6.081) 13.482 4.580 ( -3.029 -1.749 5.263) 6.320 4.684 ( -1.857 -1.072 -5.436) 5.844 4.792 ( -2.967 -1.713 3.425) 4.844 4.865 ( -1.624 -0.938 -4.144) 4.549 5.434 ( -0.027 -0.016 2.118) 2.118 5.473 ( 0.334 0.193 -1.824) 1.865 5.682 ( 0.522 0.302 7.782) 7.805 5.843 ( 2.781 1.606 -8.611) 9.191 7.211 ( 1.097 0.634 0.944) 1.580 7.241 ( 0.654 0.378 -2.071) 2.204 ======================= Grid point 318 (43/57) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 5.792 3.344 2.842) 7.267 1.139 ( 3.872 2.235 -7.624) 8.838 1.502 ( 5.897 3.405 10.136) 12.211 1.673 ( 2.466 1.424 -7.646) 8.159 2.140 ( 4.768 2.753 12.387) 13.556 2.349 ( 4.353 2.513 -9.411) 10.669 2.450 ( 16.524 9.540 1.595) 19.147 2.499 ( 15.257 8.809 -2.919) 17.858 2.729 ( 8.570 4.948 1.584) 10.022 2.761 ( 6.822 3.939 -1.684) 8.055 3.425 ( -0.110 -0.063 7.701) 7.702 3.570 ( -1.788 -1.032 -6.949) 7.250 3.904 ( -7.803 -4.505 5.173) 10.389 4.016 ( -8.427 -4.865 -6.039) 11.452 4.515 ( -2.365 -1.365 6.547) 7.094 4.645 ( -1.429 -0.825 -6.777) 6.974 4.726 ( -2.251 -1.300 4.671) 5.346 4.825 ( -1.436 -0.829 -5.668) 5.905 5.422 ( -0.891 -0.514 2.734) 2.921 5.469 ( -0.530 -0.306 -2.114) 2.201 5.667 ( -1.584 -0.915 10.452) 10.611 5.875 ( 0.070 0.041 -10.832) 10.833 7.235 ( 0.843 0.486 0.557) 1.121 7.254 ( 0.438 0.253 -1.413) 1.500 ======================= Grid point 319 (44/57) ======================= q-point: ( 0.42 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 3.439 1.986 1.081) 4.116 1.216 ( 2.365 1.366 -5.802) 6.413 1.622 ( 4.096 2.365 5.843) 7.517 1.708 ( 0.499 0.288 -3.067) 3.120 2.231 ( 2.769 1.598 11.955) 12.375 2.432 ( 2.452 1.415 -8.883) 9.323 2.721 ( 6.062 3.500 0.977) 7.068 2.756 ( 4.895 2.826 -2.619) 6.230 2.917 ( 9.087 5.246 2.035) 10.689 2.959 ( 8.172 4.718 -2.322) 9.718 3.412 ( -1.016 -0.586 5.216) 5.346 3.509 ( -3.187 -1.840 -4.090) 5.502 3.766 ( -3.692 -2.131 2.948) 5.183 3.860 ( -4.434 -2.560 -5.712) 7.671 4.470 ( -1.324 -0.764 7.532) 7.685 4.618 ( -0.793 -0.458 -7.640) 7.695 4.692 ( -0.599 -0.346 5.523) 5.566 4.802 ( -0.487 -0.281 -5.998) 6.024 5.399 ( -0.856 -0.494 3.303) 3.448 5.454 ( -0.607 -0.350 -2.344) 2.447 5.621 ( -1.854 -1.070 12.203) 12.389 5.859 ( -1.035 -0.597 -12.165) 12.224 7.250 ( 0.430 0.248 0.212) 0.540 7.261 ( 0.135 0.078 -0.902) 0.915 ======================= Grid point 320 (45/57) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 0.000 0.000 0.476) 0.476 1.245 ( 0.000 0.000 -5.111) 5.111 1.689 ( -0.000 -0.000 2.021) 2.021 1.697 ( 0.000 0.000 0.938) 0.938 2.265 ( 0.000 0.000 11.752) 11.752 2.462 ( 0.000 0.000 -8.667) 8.667 2.781 ( 0.000 0.000 0.966) 0.966 2.808 ( -0.000 -0.000 -1.787) 1.787 3.049 ( 0.000 0.000 0.719) 0.719 3.074 ( 0.000 0.000 -2.002) 2.002 3.392 ( 0.000 0.000 3.424) 3.424 3.456 ( 0.000 0.000 -2.410) 2.410 3.724 ( 0.000 0.000 2.023) 2.023 3.808 ( 0.000 0.000 -5.510) 5.510 4.454 ( 0.000 0.000 7.910) 7.910 4.608 ( 0.000 0.000 -7.937) 7.937 4.688 ( 0.000 0.000 5.733) 5.733 4.798 ( 0.000 0.000 -5.835) 5.835 5.388 ( 0.000 0.000 3.541) 3.541 5.446 ( 0.000 0.000 -2.437) 2.437 5.596 ( 0.000 0.000 12.798) 12.798 5.844 ( 0.000 0.000 -12.584) 12.584 7.255 ( 0.000 0.000 0.027) 0.027 7.262 ( 0.000 0.000 -0.666) 0.666 ======================= Grid point 328 (46/57) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 4.669 8.086 9.223) 13.125 0.907 ( 2.834 4.908 0.465) 5.687 1.112 ( 7.817 13.540 -2.066) 15.771 1.212 ( 6.649 11.516 -9.103) 16.115 1.456 ( 3.190 5.526 20.244) 21.226 1.822 ( 1.203 2.084 -15.269) 15.457 1.918 ( 5.300 9.180 10.567) 14.968 2.025 ( 4.621 8.005 4.687) 10.364 2.144 ( 5.242 9.080 -4.907) 11.576 2.252 ( 6.220 10.774 -9.285) 15.524 3.519 ( -4.020 -6.962 11.996) 14.441 3.733 ( -4.068 -7.046 -10.490) 13.276 4.447 ( -6.111 -10.584 5.945) 13.591 4.552 ( -5.598 -9.696 -5.071) 12.291 4.699 ( -1.340 -2.322 3.267) 4.226 4.757 ( -0.781 -1.353 -2.593) 3.027 4.839 ( -0.852 -1.476 1.323) 2.158 4.867 ( 0.115 0.199 -1.584) 1.601 5.428 ( 0.990 1.715 1.413) 2.433 5.441 ( 1.108 1.918 0.074) 2.216 5.627 ( 3.322 5.753 0.625) 6.673 5.669 ( 3.222 5.581 -3.860) 7.512 7.181 ( 0.428 0.742 1.347) 1.596 7.222 ( 0.267 0.462 -2.835) 2.885 ======================= Grid point 329 (47/57) ======================= q-point: ( 0.17 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 0.881 13.950 5.053) 14.863 1.041 ( 4.209 6.567 -3.160) 8.417 1.339 ( 1.967 12.427 7.379) 14.586 1.492 ( 9.976 8.069 -8.182) 15.218 1.663 ( 15.808 2.449 10.295) 19.023 1.909 ( 8.801 0.628 -13.285) 15.948 2.114 ( 2.451 15.881 8.620) 18.235 2.238 ( 6.661 9.235 -2.279) 11.612 2.355 ( 8.761 8.733 4.465) 13.151 2.491 ( 8.527 7.755 -7.523) 13.764 3.434 ( -1.132 -1.655 10.047) 10.245 3.626 ( -2.214 -2.956 -9.746) 10.423 4.212 ( -8.023 -9.582 6.413) 14.047 4.330 ( -7.801 -9.468 -5.871) 13.600 4.632 ( -3.667 -1.056 4.682) 6.040 4.720 ( -2.133 -0.268 -4.191) 4.710 4.792 ( -1.079 -3.902 2.829) 4.939 4.856 ( 0.066 -2.521 -3.630) 4.420 5.452 ( -0.419 1.855 2.113) 2.843 5.476 ( 0.606 1.219 -0.135) 1.368 5.693 ( -0.489 3.008 2.710) 4.078 5.778 ( 4.851 0.285 -5.647) 7.450 7.201 ( 0.814 0.887 1.074) 1.614 7.235 ( 0.494 0.522 -2.316) 2.425 ======================= Grid point 330 (48/57) ======================= q-point: ( 0.25 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -0.241 15.342 2.657) 15.572 1.175 ( 1.275 9.740 -3.738) 10.511 1.476 ( 2.297 8.022 9.253) 12.460 1.658 ( 2.279 4.547 -8.677) 10.058 1.982 ( 15.021 0.945 8.735) 17.401 2.155 ( 15.399 -0.056 -9.202) 17.939 2.358 ( 7.048 15.332 5.003) 17.600 2.444 ( 5.480 11.756 -3.465) 13.426 2.611 ( 10.334 5.806 3.843) 12.461 2.689 ( 6.254 4.801 -4.308) 8.984 3.419 ( 0.166 -0.702 8.344) 8.375 3.577 ( -0.999 -1.948 -7.890) 8.188 3.980 ( -7.505 -7.666 5.823) 12.206 4.095 ( -7.752 -8.073 -6.029) 12.713 4.559 ( -3.413 -0.458 6.187) 7.080 4.681 ( -2.411 0.556 -6.167) 6.645 4.729 ( -1.142 -3.759 4.357) 5.867 4.825 ( -0.355 -2.514 -5.421) 5.986 5.450 ( -1.523 1.200 2.412) 3.095 5.483 ( -0.742 0.527 -0.740) 1.173 5.687 ( -1.691 0.016 6.541) 6.756 5.837 ( 2.779 -2.090 -8.405) 9.096 7.225 ( 0.845 0.646 0.707) 1.277 7.248 ( 0.483 0.309 -1.671) 1.767 ======================= Grid point 331 (49/57) ======================= q-point: ( 0.33 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -2.236 14.844 0.984) 15.043 1.283 ( -1.120 10.524 -3.005) 11.002 1.592 ( 2.811 5.269 6.520) 8.841 1.712 ( 0.130 2.604 -5.355) 5.956 2.187 ( 6.184 2.812 9.972) 12.066 2.363 ( 7.387 0.325 -8.498) 11.265 2.636 ( 8.544 7.267 2.074) 11.407 2.687 ( 8.256 7.538 -2.473) 11.450 2.811 ( 6.612 3.214 1.492) 7.502 2.849 ( 8.381 4.063 -1.990) 9.524 3.411 ( -0.113 -1.345 6.233) 6.378 3.530 ( -1.857 -2.790 -5.609) 6.534 3.801 ( -4.667 -5.356 4.196) 8.251 3.903 ( -5.268 -5.792 -5.780) 9.732 4.504 ( -2.564 0.256 7.293) 7.735 4.647 ( -2.084 0.878 -7.315) 7.657 4.687 ( -0.116 -2.101 5.390) 5.786 4.800 ( -0.077 -1.411 -6.263) 6.420 5.428 ( -1.951 0.857 2.707) 3.445 5.467 ( -1.100 -0.054 -1.188) 1.620 5.643 ( -2.105 -1.298 9.586) 9.900 5.840 ( 0.941 -3.241 -10.301) 10.839 7.243 ( 0.610 0.238 0.346) 0.740 7.257 ( 0.299 -0.015 -1.104) 1.144 ======================= Grid point 332 (50/57) ======================= q-point: ( 0.42 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -5.255 13.225 0.056) 14.231 1.345 ( -3.895 9.839 -2.354) 10.840 1.678 ( 1.871 2.963 2.995) 4.610 1.720 ( -1.621 1.470 -1.229) 2.510 2.277 ( 0.818 2.817 9.992) 10.414 2.447 ( 2.045 0.185 -7.654) 7.925 2.779 ( 2.188 2.463 0.567) 3.343 2.801 ( 1.130 1.543 -1.642) 2.521 2.984 ( 7.214 0.635 1.098) 7.324 3.015 ( 5.925 -0.038 -2.038) 6.266 3.387 ( -0.376 -1.678 3.680) 4.062 3.461 ( -1.763 -2.469 -3.353) 4.521 3.708 ( -0.616 -3.408 2.869) 4.497 3.799 ( -1.066 -3.190 -5.545) 6.486 4.475 ( -1.484 1.154 7.897) 8.117 4.628 ( -1.281 1.305 -7.563) 7.781 4.677 ( 0.541 -1.037 5.530) 5.653 4.792 ( 0.274 -0.704 -6.179) 6.225 5.407 ( -1.344 1.105 2.993) 3.462 5.451 ( -0.527 -0.058 -1.395) 1.493 5.600 ( -1.001 -0.817 11.117) 11.192 5.819 ( 0.884 -3.049 -11.163) 11.606 7.252 ( 0.317 -0.085 0.061) 0.334 7.259 ( 0.149 -0.225 -0.720) 0.769 ======================= Grid point 341 (51/57) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 5.157 8.932 3.965) 11.050 1.240 ( 7.218 12.501 -0.970) 14.468 1.567 ( 4.378 7.583 7.413) 11.472 1.652 ( 4.478 7.756 -2.156) 9.211 1.803 ( 6.433 11.142 1.691) 12.976 1.958 ( 3.298 5.713 -12.030) 13.720 2.434 ( 5.914 10.243 3.767) 12.412 2.440 ( 7.715 13.363 1.707) 15.524 2.524 ( 4.564 7.905 4.373) 10.122 2.652 ( 4.260 7.379 -6.977) 11.013 3.412 ( -0.396 -0.686 8.479) 8.516 3.574 ( -1.256 -2.175 -8.206) 8.582 4.008 ( -5.646 -9.778 5.955) 12.765 4.123 ( -5.844 -10.122 -5.950) 13.115 4.600 ( -1.163 -2.015 6.168) 6.592 4.699 ( -1.334 -2.311 2.328) 3.541 4.727 ( -0.939 -1.626 -3.801) 4.240 4.803 ( -1.264 -2.189 -5.460) 6.016 5.480 ( 0.266 0.461 2.642) 2.695 5.491 ( 0.098 0.171 1.346) 1.361 5.734 ( -0.113 -0.196 -0.822) 0.853 5.762 ( -0.319 -0.552 -3.610) 3.666 7.220 ( 0.512 0.886 0.760) 1.275 7.245 ( 0.263 0.456 -1.775) 1.851 ======================= Grid point 342 (52/57) ======================= q-point: ( 0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 3.089 8.852 6.011) 11.137 1.446 ( 0.472 14.478 -2.687) 14.732 1.670 ( -2.141 11.153 4.930) 12.381 1.780 ( -0.158 7.852 -4.470) 9.037 2.048 ( 10.808 5.424 3.414) 12.565 2.168 ( 13.316 1.326 -8.538) 15.873 2.614 ( 3.728 8.964 4.347) 10.637 2.653 ( 4.234 8.243 1.153) 9.338 2.720 ( 8.354 4.804 0.718) 9.663 2.782 ( 3.825 4.131 -4.308) 7.089 3.397 ( -0.255 -1.403 6.561) 6.714 3.526 ( -1.408 -3.048 -6.460) 7.280 3.822 ( -4.941 -7.372 4.915) 10.145 3.927 ( -5.250 -7.874 -5.683) 11.039 4.555 ( -2.415 -0.033 7.405) 7.789 4.656 ( 0.064 -2.884 5.735) 6.419 4.700 ( -2.046 1.009 -7.453) 7.795 4.776 ( 0.533 -1.978 -6.584) 6.895 5.471 ( -1.504 0.601 2.439) 2.927 5.484 ( -0.686 -0.482 1.482) 1.703 5.682 ( -3.641 -0.429 2.378) 4.370 5.767 ( 2.351 -4.343 -5.638) 7.495 7.236 ( 0.454 0.386 0.423) 0.731 7.252 ( 0.197 0.055 -1.243) 1.260 ======================= Grid point 343 (53/57) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 0.154 7.582 5.929) 9.626 1.567 ( -2.524 12.487 -2.852) 13.055 1.730 ( -3.423 9.849 4.433) 11.330 1.831 ( -4.569 10.936 -5.509) 13.069 2.259 ( 6.258 3.890 5.066) 8.942 2.372 ( 7.459 0.387 -6.588) 9.959 2.752 ( 4.024 4.375 2.358) 6.395 2.796 ( 3.438 3.233 -1.649) 4.999 2.852 ( 5.558 0.289 1.916) 5.886 2.900 ( 5.587 0.143 -2.587) 6.158 3.372 ( -0.314 -2.190 3.825) 4.419 3.459 ( -1.711 -3.884 -4.805) 6.411 3.689 ( -2.414 -5.174 4.186) 7.080 3.787 ( -2.548 -5.240 -5.386) 7.935 4.521 ( -1.988 1.284 7.953) 8.298 4.643 ( 0.822 -1.571 5.890) 6.151 4.679 ( -1.687 1.518 -7.558) 7.891 4.773 ( 0.751 -1.103 -6.887) 7.015 5.449 ( -1.605 0.976 1.894) 2.667 5.462 ( -1.045 -0.432 1.059) 1.550 5.619 ( -2.291 -0.911 6.183) 6.656 5.754 ( 1.725 -4.699 -7.168) 8.743 7.245 ( 0.341 -0.031 0.119) 0.363 7.254 ( 0.131 -0.264 -0.818) 0.869 ======================= Grid point 344 (54/57) ======================= q-point: ( 0.42 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -3.463 5.998 5.485) 8.835 1.610 ( -5.370 9.301 -2.862) 11.115 1.750 ( -5.076 8.792 4.711) 11.192 1.847 ( -6.560 11.361 -5.384) 14.181 2.335 ( -1.306 2.262 5.293) 5.902 2.439 ( 0.670 -1.161 -5.455) 5.617 2.823 ( -0.683 1.182 0.082) 1.368 2.830 ( -1.113 1.928 -0.505) 2.283 2.932 ( 3.271 -5.666 0.054) 6.543 2.941 ( 3.714 -6.433 -0.841) 7.476 3.356 ( 0.679 -1.177 1.849) 2.295 3.414 ( 1.247 -2.160 -3.826) 4.567 3.639 ( 1.617 -2.802 4.292) 5.375 3.736 ( 1.535 -2.658 -5.306) 6.130 4.510 ( -1.195 2.069 8.114) 8.458 4.644 ( 0.669 -1.159 5.619) 5.776 4.671 ( -1.009 1.747 -7.319) 7.593 4.775 ( 0.528 -0.915 -6.798) 6.879 5.439 ( -1.087 1.883 1.603) 2.701 5.448 ( 0.114 -0.198 0.925) 0.953 5.592 ( -0.060 0.104 7.605) 7.606 5.743 ( 2.359 -4.086 -7.589) 8.936 7.248 ( 0.151 -0.261 -0.052) 0.306 7.253 ( 0.192 -0.332 -0.606) 0.717 ======================= Grid point 355 (55/57) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 3.002 5.199 8.649) 10.529 1.625 ( 2.187 3.789 -2.996) 5.302 1.936 ( 6.197 10.733 2.463) 12.636 1.969 ( 6.018 10.423 0.158) 12.036 2.196 ( 4.156 7.198 -3.200) 8.907 2.219 ( 3.098 5.366 -6.328) 8.857 2.735 ( 2.011 3.483 3.596) 5.395 2.781 ( 2.390 4.140 4.505) 6.569 2.797 ( 1.460 2.529 -2.906) 4.120 2.857 ( 1.448 2.509 -3.090) 4.236 3.362 ( -1.081 -1.872 3.787) 4.360 3.452 ( -2.293 -3.971 -5.301) 7.009 3.686 ( -3.221 -5.578 4.545) 7.883 3.783 ( -3.366 -5.831 -5.206) 8.510 4.554 ( -0.064 -0.110 8.108) 8.109 4.618 ( -0.478 -0.829 6.606) 6.675 4.714 ( 0.082 0.143 -8.302) 8.303 4.751 ( -0.170 -0.295 -7.114) 7.123 5.463 ( -0.643 -1.114 2.518) 2.828 5.478 ( -0.056 -0.096 1.614) 1.618 5.664 ( -1.379 -2.389 -0.356) 2.781 5.681 ( -1.403 -2.430 -1.628) 3.244 7.241 ( 0.085 0.147 0.145) 0.223 7.251 ( -0.084 -0.145 -0.863) 0.879 ======================= Grid point 356 (56/57) ======================= q-point: ( 0.33 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 0.660 3.366 7.185) 7.961 1.660 ( 0.089 0.418 0.648) 0.776 2.056 ( -6.965 17.394 1.401) 18.789 2.119 ( -5.553 14.469 -4.430) 16.119 2.331 ( 5.446 2.736 -0.312) 6.103 2.376 ( 6.484 -0.105 -4.668) 7.991 2.776 ( 4.019 -4.595 1.646) 6.323 2.809 ( 1.742 -5.155 -1.799) 5.731 2.849 ( 0.785 2.356 1.513) 2.908 2.869 ( -0.679 0.227 -0.470) 0.856 3.335 ( 0.230 -1.108 0.458) 1.221 3.376 ( -0.943 -3.962 -3.620) 5.449 3.605 ( -0.807 -2.664 4.725) 5.484 3.698 ( -0.709 -3.145 -4.748) 5.739 4.551 ( -0.995 1.552 8.105) 8.312 4.613 ( 0.841 -1.396 7.186) 7.368 4.711 ( -1.019 1.458 -8.390) 8.576 4.754 ( 0.719 -0.793 -7.462) 7.539 5.444 ( -0.235 -0.718 2.531) 2.642 5.475 ( -0.765 1.030 -0.288) 1.315 5.607 ( -1.790 -0.223 3.387) 3.838 5.663 ( 1.718 -3.742 -2.270) 4.702 7.243 ( 0.118 -0.068 -0.102) 0.170 7.248 ( 0.011 -0.286 -0.563) 0.631 ======================= Grid point 368 (57/57) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -0.818 -1.416 4.496) 4.785 1.644 ( 0.818 1.416 4.496) 4.785 2.304 ( -0.000 -0.000 0.014) 0.014 2.315 ( 0.000 0.000 -1.205) 1.205 2.359 ( -0.038 -0.066 -4.164) 4.164 2.359 ( 0.038 0.066 -4.164) 4.164 2.689 ( -0.427 -0.740 -0.126) 0.863 2.689 ( 0.427 0.740 -0.126) 0.863 2.880 ( -0.000 -0.000 0.794) 0.794 2.888 ( -0.000 -0.000 0.057) 0.057 3.325 ( -0.085 -0.148 -1.593) 1.603 3.325 ( 0.085 0.148 -1.594) 1.603 3.579 ( -0.000 -0.000 4.447) 4.447 3.664 ( -0.000 -0.000 -4.221) 4.221 4.583 ( -0.747 -1.293 7.720) 7.863 4.583 ( 0.747 1.293 7.720) 7.863 4.737 ( -0.499 -0.865 -8.017) 8.079 4.737 ( 0.499 0.865 -8.017) 8.079 5.435 ( -0.000 -0.000 2.782) 2.782 5.488 ( -0.000 -0.000 -2.586) 2.586 5.613 ( -0.517 -0.896 1.900) 2.164 5.613 ( 0.517 0.896 1.900) 2.164 7.243 ( -0.054 -0.093 -0.326) 0.343 7.243 ( 0.054 0.093 -0.326) 0.343 =================== 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 3/17280 10.0 48.577 48.577 44.482 0.000 -0.000 -0.000 3/17280 20.0 18.427 18.427 13.662 0.000 -0.000 -0.000 3/17280 30.0 11.526 11.526 8.034 0.000 -0.000 -0.000 3/17280 40.0 8.019 8.019 5.402 0.000 -0.000 -0.000 3/17280 50.0 5.983 5.983 3.942 0.000 -0.000 -0.000 3/17280 60.0 4.722 4.722 3.070 0.000 -0.000 -0.000 3/17280 70.0 3.888 3.888 2.508 0.000 -0.000 -0.000 3/17280 80.0 3.303 3.303 2.121 0.000 -0.000 -0.000 3/17280 90.0 2.872 2.872 1.840 0.000 -0.000 -0.000 3/17280 100.0 2.543 2.543 1.626 0.000 -0.000 -0.000 3/17280 110.0 2.283 2.283 1.458 0.000 -0.000 -0.000 3/17280 120.0 2.072 2.072 1.323 0.000 -0.000 -0.000 3/17280 130.0 1.898 1.898 1.212 0.000 -0.000 -0.000 3/17280 140.0 1.751 1.751 1.118 0.000 -0.000 -0.000 3/17280 150.0 1.626 1.626 1.038 0.000 -0.000 -0.000 3/17280 160.0 1.518 1.518 0.969 0.000 -0.000 -0.000 3/17280 170.0 1.424 1.424 0.909 0.000 -0.000 -0.000 3/17280 180.0 1.341 1.341 0.856 0.000 -0.000 -0.000 3/17280 190.0 1.267 1.267 0.809 0.000 -0.000 -0.000 3/17280 200.0 1.201 1.201 0.767 0.000 -0.000 -0.000 3/17280 210.0 1.142 1.142 0.730 0.000 -0.000 -0.000 3/17280 220.0 1.089 1.089 0.695 0.000 -0.000 -0.000 3/17280 230.0 1.040 1.040 0.664 0.000 -0.000 -0.000 3/17280 240.0 0.996 0.996 0.636 0.000 -0.000 -0.000 3/17280 250.0 0.955 0.955 0.610 0.000 -0.000 -0.000 3/17280 260.0 0.917 0.917 0.586 0.000 -0.000 -0.000 3/17280 270.0 0.883 0.883 0.564 0.000 -0.000 -0.000 3/17280 280.0 0.851 0.851 0.544 0.000 -0.000 -0.000 3/17280 290.0 0.821 0.821 0.524 0.000 -0.000 -0.000 3/17280 300.0 0.793 0.793 0.507 0.000 -0.000 -0.000 3/17280 310.0 0.767 0.767 0.490 0.000 -0.000 -0.000 3/17280 320.0 0.743 0.743 0.475 0.000 -0.000 -0.000 3/17280 330.0 0.720 0.720 0.460 0.000 -0.000 -0.000 3/17280 340.0 0.699 0.699 0.446 0.000 -0.000 -0.000 3/17280 350.0 0.678 0.678 0.434 0.000 -0.000 -0.000 3/17280 360.0 0.659 0.659 0.421 0.000 -0.000 -0.000 3/17280 370.0 0.641 0.641 0.410 0.000 -0.000 -0.000 3/17280 380.0 0.624 0.624 0.399 0.000 -0.000 -0.000 3/17280 390.0 0.608 0.608 0.389 0.000 -0.000 -0.000 3/17280 400.0 0.593 0.593 0.379 0.000 -0.000 -0.000 3/17280 410.0 0.578 0.578 0.370 0.000 -0.000 -0.000 3/17280 420.0 0.564 0.564 0.361 0.000 -0.000 -0.000 3/17280 430.0 0.551 0.551 0.352 0.000 -0.000 -0.000 3/17280 440.0 0.539 0.539 0.344 0.000 -0.000 -0.000 3/17280 450.0 0.527 0.527 0.337 0.000 -0.000 -0.000 3/17280 460.0 0.515 0.515 0.329 0.000 -0.000 -0.000 3/17280 470.0 0.504 0.504 0.322 0.000 -0.000 -0.000 3/17280 480.0 0.494 0.494 0.316 0.000 -0.000 -0.000 3/17280 490.0 0.483 0.483 0.309 0.000 -0.000 -0.000 3/17280 500.0 0.474 0.474 0.303 0.000 -0.000 -0.000 3/17280 510.0 0.464 0.464 0.297 0.000 -0.000 -0.000 3/17280 520.0 0.455 0.455 0.291 0.000 -0.000 -0.000 3/17280 530.0 0.447 0.447 0.286 0.000 -0.000 -0.000 3/17280 540.0 0.439 0.439 0.280 0.000 -0.000 -0.000 3/17280 550.0 0.431 0.431 0.275 0.000 -0.000 -0.000 3/17280 560.0 0.423 0.423 0.270 0.000 -0.000 -0.000 3/17280 570.0 0.415 0.415 0.266 0.000 -0.000 -0.000 3/17280 580.0 0.408 0.408 0.261 0.000 -0.000 -0.000 3/17280 590.0 0.401 0.401 0.257 0.000 -0.000 -0.000 3/17280 600.0 0.395 0.395 0.252 0.000 -0.000 -0.000 3/17280 610.0 0.388 0.388 0.248 0.000 -0.000 -0.000 3/17280 620.0 0.382 0.382 0.244 0.000 -0.000 -0.000 3/17280 630.0 0.376 0.376 0.240 0.000 -0.000 -0.000 3/17280 640.0 0.370 0.370 0.237 0.000 -0.000 -0.000 3/17280 650.0 0.364 0.364 0.233 0.000 -0.000 -0.000 3/17280 660.0 0.359 0.359 0.229 0.000 -0.000 -0.000 3/17280 670.0 0.353 0.353 0.226 0.000 -0.000 -0.000 3/17280 680.0 0.348 0.348 0.223 0.000 -0.000 -0.000 3/17280 690.0 0.343 0.343 0.219 0.000 -0.000 -0.000 3/17280 700.0 0.338 0.338 0.216 0.000 -0.000 -0.000 3/17280 710.0 0.333 0.333 0.213 0.000 -0.000 -0.000 3/17280 720.0 0.329 0.329 0.210 0.000 -0.000 -0.000 3/17280 730.0 0.324 0.324 0.207 0.000 -0.000 -0.000 3/17280 740.0 0.320 0.320 0.205 0.000 -0.000 -0.000 3/17280 750.0 0.316 0.316 0.202 0.000 -0.000 -0.000 3/17280 760.0 0.311 0.311 0.199 0.000 -0.000 -0.000 3/17280 770.0 0.307 0.307 0.197 0.000 -0.000 -0.000 3/17280 780.0 0.303 0.303 0.194 0.000 -0.000 -0.000 3/17280 790.0 0.300 0.300 0.192 0.000 -0.000 -0.000 3/17280 800.0 0.296 0.296 0.189 0.000 -0.000 -0.000 3/17280 810.0 0.292 0.292 0.187 0.000 -0.000 -0.000 3/17280 820.0 0.289 0.289 0.185 0.000 -0.000 -0.000 3/17280 830.0 0.285 0.285 0.182 0.000 -0.000 -0.000 3/17280 840.0 0.282 0.282 0.180 0.000 -0.000 -0.000 3/17280 850.0 0.278 0.278 0.178 0.000 -0.000 -0.000 3/17280 860.0 0.275 0.275 0.176 0.000 -0.000 -0.000 3/17280 870.0 0.272 0.272 0.174 0.000 -0.000 -0.000 3/17280 880.0 0.269 0.269 0.172 0.000 -0.000 -0.000 3/17280 890.0 0.266 0.266 0.170 0.000 -0.000 -0.000 3/17280 900.0 0.263 0.263 0.168 0.000 -0.000 -0.000 3/17280 910.0 0.260 0.260 0.166 0.000 -0.000 -0.000 3/17280 920.0 0.257 0.257 0.165 0.000 -0.000 -0.000 3/17280 930.0 0.255 0.255 0.163 0.000 -0.000 -0.000 3/17280 940.0 0.252 0.252 0.161 0.000 -0.000 -0.000 3/17280 950.0 0.249 0.249 0.159 0.000 -0.000 -0.000 3/17280 960.0 0.247 0.247 0.158 0.000 -0.000 -0.000 3/17280 970.0 0.244 0.244 0.156 0.000 -0.000 -0.000 3/17280 980.0 0.242 0.242 0.154 0.000 -0.000 -0.000 3/17280 990.0 0.239 0.239 0.153 0.000 -0.000 -0.000 3/17280 1000.0 0.237 0.237 0.151 0.000 -0.000 -0.000 3/17280 Thermal conductivity related properties were written into "kappa-m12125.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:38:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|