----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:08:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.458895899034260 0.000000000000000 0.000000000000000 b -2.229447949517130 3.861517121393923 0.000000000000000 c 0.000000000000000 0.000000000000000 10.051196230000000 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 0.75000000000000 22.990 4 Na 0.66666666666667 0.33333333333333 0.25000000000000 22.990 *5 S 0.33333333333333 0.66666666666667 0.35736032280041 32.065 6 S 0.66666666666667 0.33333333333333 0.85736032280041 32.065 7 S 0.66666666666667 0.33333333333333 0.64263967719959 32.065 8 S 0.33333333333333 0.66666666666667 0.14263967719959 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.458895899034260 0.000000000000000 0.000000000000000 b -2.229447949517130 3.861517121393923 0.000000000000000 c 0.000000000000000 0.000000000000000 10.051196230000000 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 0.75000000000000 22.990 > 3 4 Na 0.66666666666667 0.33333333333333 0.25000000000000 22.990 > 4 *5 S 0.33333333333333 0.66666666666667 0.35736032280041 32.065 > 5 6 S 0.66666666666667 0.33333333333333 0.85736032280041 32.065 > 6 7 S 0.66666666666667 0.33333333333333 0.64263967719959 32.065 > 7 8 S 0.33333333333333 0.66666666666667 0.14263967719959 32.065 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.376687697102781 0.000000000000000 0.000000000000000 b -6.688343848551391 11.584551364181769 0.000000000000000 c 0.000000000000000 0.000000000000000 20.102392460000001 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 0.37500000000000 22.990 > 3 38 Na 0.44444444444444 0.22222222222222 0.37500000000000 22.990 > 3 39 Na 0.77777777777778 0.22222222222222 0.37500000000000 22.990 > 3 40 Na 0.11111111111111 0.55555555555556 0.37500000000000 22.990 > 3 41 Na 0.44444444444444 0.55555555555556 0.37500000000000 22.990 > 3 42 Na 0.77777777777778 0.55555555555556 0.37500000000000 22.990 > 3 43 Na 0.11111111111111 0.88888888888889 0.37500000000000 22.990 > 3 44 Na 0.44444444444444 0.88888888888889 0.37500000000000 22.990 > 3 45 Na 0.77777777777778 0.88888888888889 0.37500000000000 22.990 > 3 46 Na 0.11111111111111 0.22222222222222 0.87500000000000 22.990 > 3 47 Na 0.44444444444444 0.22222222222222 0.87500000000000 22.990 > 3 48 Na 0.77777777777778 0.22222222222222 0.87500000000000 22.990 > 3 49 Na 0.11111111111111 0.55555555555556 0.87500000000000 22.990 > 3 50 Na 0.44444444444444 0.55555555555556 0.87500000000000 22.990 > 3 51 Na 0.77777777777778 0.55555555555556 0.87500000000000 22.990 > 3 52 Na 0.11111111111111 0.88888888888889 0.87500000000000 22.990 > 3 53 Na 0.44444444444444 0.88888888888889 0.87500000000000 22.990 > 3 54 Na 0.77777777777778 0.88888888888889 0.87500000000000 22.990 > 3 55 Na 0.22222222222222 0.11111111111111 0.12500000000000 22.990 > 4 56 Na 0.55555555555556 0.11111111111111 0.12500000000000 22.990 > 4 57 Na 0.88888888888889 0.11111111111111 0.12500000000000 22.990 > 4 58 Na 0.22222222222222 0.44444444444444 0.12500000000000 22.990 > 4 59 Na 0.55555555555556 0.44444444444444 0.12500000000000 22.990 > 4 60 Na 0.88888888888889 0.44444444444444 0.12500000000000 22.990 > 4 61 Na 0.22222222222222 0.77777777777778 0.12500000000000 22.990 > 4 62 Na 0.55555555555556 0.77777777777778 0.12500000000000 22.990 > 4 63 Na 0.88888888888889 0.77777777777778 0.12500000000000 22.990 > 4 64 Na 0.22222222222222 0.11111111111111 0.62500000000000 22.990 > 4 65 Na 0.55555555555556 0.11111111111111 0.62500000000000 22.990 > 4 66 Na 0.88888888888889 0.11111111111111 0.62500000000000 22.990 > 4 67 Na 0.22222222222222 0.44444444444444 0.62500000000000 22.990 > 4 68 Na 0.55555555555556 0.44444444444444 0.62500000000000 22.990 > 4 69 Na 0.88888888888889 0.44444444444444 0.62500000000000 22.990 > 4 70 Na 0.22222222222222 0.77777777777778 0.62500000000000 22.990 > 4 71 Na 0.55555555555556 0.77777777777778 0.62500000000000 22.990 > 4 72 Na 0.88888888888889 0.77777777777778 0.62500000000000 22.990 > 4 *73 S 0.11111111111111 0.22222222222222 0.17868016140020 32.065 > 5 74 S 0.44444444444444 0.22222222222222 0.17868016140020 32.065 > 5 75 S 0.77777777777778 0.22222222222222 0.17868016140020 32.065 > 5 76 S 0.11111111111111 0.55555555555556 0.17868016140020 32.065 > 5 77 S 0.44444444444444 0.55555555555556 0.17868016140020 32.065 > 5 78 S 0.77777777777778 0.55555555555556 0.17868016140020 32.065 > 5 79 S 0.11111111111111 0.88888888888889 0.17868016140020 32.065 > 5 80 S 0.44444444444444 0.88888888888889 0.17868016140020 32.065 > 5 81 S 0.77777777777778 0.88888888888889 0.17868016140020 32.065 > 5 82 S 0.11111111111111 0.22222222222222 0.67868016140020 32.065 > 5 83 S 0.44444444444444 0.22222222222222 0.67868016140020 32.065 > 5 84 S 0.77777777777778 0.22222222222222 0.67868016140020 32.065 > 5 85 S 0.11111111111111 0.55555555555556 0.67868016140020 32.065 > 5 86 S 0.44444444444444 0.55555555555556 0.67868016140020 32.065 > 5 87 S 0.77777777777778 0.55555555555556 0.67868016140020 32.065 > 5 88 S 0.11111111111111 0.88888888888889 0.67868016140020 32.065 > 5 89 S 0.44444444444444 0.88888888888889 0.67868016140020 32.065 > 5 90 S 0.77777777777778 0.88888888888889 0.67868016140020 32.065 > 5 91 S 0.22222222222222 0.11111111111111 0.42868016140020 32.065 > 6 92 S 0.55555555555556 0.11111111111111 0.42868016140020 32.065 > 6 93 S 0.88888888888889 0.11111111111111 0.42868016140020 32.065 > 6 94 S 0.22222222222222 0.44444444444444 0.42868016140020 32.065 > 6 95 S 0.55555555555556 0.44444444444444 0.42868016140020 32.065 > 6 96 S 0.88888888888889 0.44444444444444 0.42868016140020 32.065 > 6 97 S 0.22222222222222 0.77777777777778 0.42868016140020 32.065 > 6 98 S 0.55555555555556 0.77777777777778 0.42868016140020 32.065 > 6 99 S 0.88888888888889 0.77777777777778 0.42868016140020 32.065 > 6 100 S 0.22222222222222 0.11111111111111 0.92868016140020 32.065 > 6 101 S 0.55555555555556 0.11111111111111 0.92868016140020 32.065 > 6 102 S 0.88888888888889 0.11111111111111 0.92868016140020 32.065 > 6 103 S 0.22222222222222 0.44444444444444 0.92868016140020 32.065 > 6 104 S 0.55555555555556 0.44444444444444 0.92868016140020 32.065 > 6 105 S 0.88888888888889 0.44444444444444 0.92868016140020 32.065 > 6 106 S 0.22222222222222 0.77777777777778 0.92868016140020 32.065 > 6 107 S 0.55555555555556 0.77777777777778 0.92868016140020 32.065 > 6 108 S 0.88888888888889 0.77777777777778 0.92868016140020 32.065 > 6 109 S 0.22222222222222 0.11111111111111 0.32131983859980 32.065 > 7 110 S 0.55555555555556 0.11111111111111 0.32131983859980 32.065 > 7 111 S 0.88888888888889 0.11111111111111 0.32131983859980 32.065 > 7 112 S 0.22222222222222 0.44444444444444 0.32131983859980 32.065 > 7 113 S 0.55555555555556 0.44444444444444 0.32131983859980 32.065 > 7 114 S 0.88888888888889 0.44444444444444 0.32131983859980 32.065 > 7 115 S 0.22222222222222 0.77777777777778 0.32131983859980 32.065 > 7 116 S 0.55555555555556 0.77777777777778 0.32131983859980 32.065 > 7 117 S 0.88888888888889 0.77777777777778 0.32131983859980 32.065 > 7 118 S 0.22222222222222 0.11111111111111 0.82131983859980 32.065 > 7 119 S 0.55555555555556 0.11111111111111 0.82131983859980 32.065 > 7 120 S 0.88888888888889 0.11111111111111 0.82131983859980 32.065 > 7 121 S 0.22222222222222 0.44444444444444 0.82131983859980 32.065 > 7 122 S 0.55555555555556 0.44444444444444 0.82131983859980 32.065 > 7 123 S 0.88888888888889 0.44444444444444 0.82131983859980 32.065 > 7 124 S 0.22222222222222 0.77777777777778 0.82131983859980 32.065 > 7 125 S 0.55555555555556 0.77777777777778 0.82131983859980 32.065 > 7 126 S 0.88888888888889 0.77777777777778 0.82131983859980 32.065 > 7 127 S 0.11111111111111 0.22222222222222 0.07131983859980 32.065 > 8 128 S 0.44444444444444 0.22222222222222 0.07131983859980 32.065 > 8 129 S 0.77777777777778 0.22222222222222 0.07131983859980 32.065 > 8 130 S 0.11111111111111 0.55555555555556 0.07131983859980 32.065 > 8 131 S 0.44444444444444 0.55555555555556 0.07131983859980 32.065 > 8 132 S 0.77777777777778 0.55555555555556 0.07131983859980 32.065 > 8 133 S 0.11111111111111 0.88888888888889 0.07131983859980 32.065 > 8 134 S 0.44444444444444 0.88888888888889 0.07131983859980 32.065 > 8 135 S 0.77777777777778 0.88888888888889 0.07131983859980 32.065 > 8 136 S 0.11111111111111 0.22222222222222 0.57131983859980 32.065 > 8 137 S 0.44444444444444 0.22222222222222 0.57131983859980 32.065 > 8 138 S 0.77777777777778 0.22222222222222 0.57131983859980 32.065 > 8 139 S 0.11111111111111 0.55555555555556 0.57131983859980 32.065 > 8 140 S 0.44444444444444 0.55555555555556 0.57131983859980 32.065 > 8 141 S 0.77777777777778 0.55555555555556 0.57131983859980 32.065 > 8 142 S 0.11111111111111 0.88888888888889 0.57131983859980 32.065 > 8 143 S 0.44444444444444 0.88888888888889 0.57131983859980 32.065 > 8 144 S 0.77777777777778 0.88888888888889 0.57131983859980 32.065 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9124401 0.0000000 0.0000000 -0.0000000 3.9124401 0.0000000 0.0000000 0.0000000 5.4674688 -------------------------- Born effective charges -------------------------- 1 Na 1.1544696 0.0000000 0.0000000 0.0000000 1.1544696 0.0000000 0.0000000 0.0000000 1.2186062 2 Na 1.1544696 0.0000000 0.0000000 0.0000000 1.1544696 0.0000000 0.0000000 0.0000000 1.2186062 3 Na 1.0542263 -0.0000000 0.0000000 0.0000000 1.0542263 0.0000000 0.0000000 0.0000000 0.7859721 4 Na 1.0542263 -0.0000000 0.0000000 0.0000000 1.0542263 0.0000000 0.0000000 0.0000000 0.7859721 5 S -1.1043479 -0.0000000 0.0000000 -0.0000000 -1.1043479 0.0000000 0.0000000 0.0000000 -1.0022891 6 S -1.1043479 -0.0000000 0.0000000 -0.0000000 -1.1043479 0.0000000 0.0000000 0.0000000 -1.0022891 7 S -1.1043479 -0.0000000 0.0000000 -0.0000000 -1.1043479 0.0000000 0.0000000 0.0000000 -1.0022891 8 S -1.1043479 -0.0000000 0.0000000 -0.0000000 -1.1043479 0.0000000 0.0000000 0.0000000 -1.0022891 ---------------------------------------------------------------------------- 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: 247 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): 0.008 Solver_block: 80 / 80 - Time: 0.227 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.237 --------------------------------- 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: 247 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 129 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 83 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 71 Use standard eigh solver. Tree of FC basis block matrices: - (283, 277), data: False |-- (71, 68), data: True |-- (83, 83), data: True |-- (129, 126), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:08:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:08:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.458895899034260 0.000000000000000 0.000000000000000 b -2.229447949517130 3.861517121393923 0.000000000000000 c 0.000000000000000 0.000000000000000 10.051196230000000 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 0.75000000000000 22.990 4 Na 0.66666666666667 0.33333333333333 0.25000000000000 22.990 5 S 0.33333333333333 0.66666666666667 0.35736032280041 32.065 6 S 0.66666666666667 0.33333333333333 0.85736032280041 32.065 7 S 0.66666666666667 0.33333333333333 0.64263967719959 32.065 8 S 0.33333333333333 0.66666666666667 0.14263967719959 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.376687697102781 0.000000000000000 0.000000000000000 b -6.688343848551391 11.584551364181769 0.000000000000000 c 0.000000000000000 0.000000000000000 20.102392460000001 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 0.37500000000000 22.990 > 37 38 Na 0.44444444444444 0.22222222222222 0.37500000000000 22.990 > 37 39 Na 0.77777777777778 0.22222222222222 0.37500000000000 22.990 > 37 40 Na 0.11111111111111 0.55555555555556 0.37500000000000 22.990 > 37 41 Na 0.44444444444444 0.55555555555556 0.37500000000000 22.990 > 37 42 Na 0.77777777777778 0.55555555555556 0.37500000000000 22.990 > 37 43 Na 0.11111111111111 0.88888888888889 0.37500000000000 22.990 > 37 44 Na 0.44444444444444 0.88888888888889 0.37500000000000 22.990 > 37 45 Na 0.77777777777778 0.88888888888889 0.37500000000000 22.990 > 37 46 Na 0.11111111111111 0.22222222222222 0.87500000000000 22.990 > 37 47 Na 0.44444444444444 0.22222222222222 0.87500000000000 22.990 > 37 48 Na 0.77777777777778 0.22222222222222 0.87500000000000 22.990 > 37 49 Na 0.11111111111111 0.55555555555556 0.87500000000000 22.990 > 37 50 Na 0.44444444444444 0.55555555555556 0.87500000000000 22.990 > 37 51 Na 0.77777777777778 0.55555555555556 0.87500000000000 22.990 > 37 52 Na 0.11111111111111 0.88888888888889 0.87500000000000 22.990 > 37 53 Na 0.44444444444444 0.88888888888889 0.87500000000000 22.990 > 37 54 Na 0.77777777777778 0.88888888888889 0.87500000000000 22.990 > 37 55 Na 0.22222222222222 0.11111111111111 0.12500000000000 22.990 > 55 56 Na 0.55555555555556 0.11111111111111 0.12500000000000 22.990 > 55 57 Na 0.88888888888889 0.11111111111111 0.12500000000000 22.990 > 55 58 Na 0.22222222222222 0.44444444444444 0.12500000000000 22.990 > 55 59 Na 0.55555555555556 0.44444444444444 0.12500000000000 22.990 > 55 60 Na 0.88888888888889 0.44444444444444 0.12500000000000 22.990 > 55 61 Na 0.22222222222222 0.77777777777778 0.12500000000000 22.990 > 55 62 Na 0.55555555555556 0.77777777777778 0.12500000000000 22.990 > 55 63 Na 0.88888888888889 0.77777777777778 0.12500000000000 22.990 > 55 64 Na 0.22222222222222 0.11111111111111 0.62500000000000 22.990 > 55 65 Na 0.55555555555556 0.11111111111111 0.62500000000000 22.990 > 55 66 Na 0.88888888888889 0.11111111111111 0.62500000000000 22.990 > 55 67 Na 0.22222222222222 0.44444444444444 0.62500000000000 22.990 > 55 68 Na 0.55555555555556 0.44444444444444 0.62500000000000 22.990 > 55 69 Na 0.88888888888889 0.44444444444444 0.62500000000000 22.990 > 55 70 Na 0.22222222222222 0.77777777777778 0.62500000000000 22.990 > 55 71 Na 0.55555555555556 0.77777777777778 0.62500000000000 22.990 > 55 72 Na 0.88888888888889 0.77777777777778 0.62500000000000 22.990 > 55 73 S 0.11111111111111 0.22222222222222 0.17868016140020 32.065 > 73 74 S 0.44444444444444 0.22222222222222 0.17868016140020 32.065 > 73 75 S 0.77777777777778 0.22222222222222 0.17868016140020 32.065 > 73 76 S 0.11111111111111 0.55555555555556 0.17868016140020 32.065 > 73 77 S 0.44444444444444 0.55555555555556 0.17868016140020 32.065 > 73 78 S 0.77777777777778 0.55555555555556 0.17868016140020 32.065 > 73 79 S 0.11111111111111 0.88888888888889 0.17868016140020 32.065 > 73 80 S 0.44444444444444 0.88888888888889 0.17868016140020 32.065 > 73 81 S 0.77777777777778 0.88888888888889 0.17868016140020 32.065 > 73 82 S 0.11111111111111 0.22222222222222 0.67868016140020 32.065 > 73 83 S 0.44444444444444 0.22222222222222 0.67868016140020 32.065 > 73 84 S 0.77777777777778 0.22222222222222 0.67868016140020 32.065 > 73 85 S 0.11111111111111 0.55555555555556 0.67868016140020 32.065 > 73 86 S 0.44444444444444 0.55555555555556 0.67868016140020 32.065 > 73 87 S 0.77777777777778 0.55555555555556 0.67868016140020 32.065 > 73 88 S 0.11111111111111 0.88888888888889 0.67868016140020 32.065 > 73 89 S 0.44444444444444 0.88888888888889 0.67868016140020 32.065 > 73 90 S 0.77777777777778 0.88888888888889 0.67868016140020 32.065 > 73 91 S 0.22222222222222 0.11111111111111 0.42868016140020 32.065 > 91 92 S 0.55555555555556 0.11111111111111 0.42868016140020 32.065 > 91 93 S 0.88888888888889 0.11111111111111 0.42868016140020 32.065 > 91 94 S 0.22222222222222 0.44444444444444 0.42868016140020 32.065 > 91 95 S 0.55555555555556 0.44444444444444 0.42868016140020 32.065 > 91 96 S 0.88888888888889 0.44444444444444 0.42868016140020 32.065 > 91 97 S 0.22222222222222 0.77777777777778 0.42868016140020 32.065 > 91 98 S 0.55555555555556 0.77777777777778 0.42868016140020 32.065 > 91 99 S 0.88888888888889 0.77777777777778 0.42868016140020 32.065 > 91 100 S 0.22222222222222 0.11111111111111 0.92868016140020 32.065 > 91 101 S 0.55555555555556 0.11111111111111 0.92868016140020 32.065 > 91 102 S 0.88888888888889 0.11111111111111 0.92868016140020 32.065 > 91 103 S 0.22222222222222 0.44444444444444 0.92868016140020 32.065 > 91 104 S 0.55555555555556 0.44444444444444 0.92868016140020 32.065 > 91 105 S 0.88888888888889 0.44444444444444 0.92868016140020 32.065 > 91 106 S 0.22222222222222 0.77777777777778 0.92868016140020 32.065 > 91 107 S 0.55555555555556 0.77777777777778 0.92868016140020 32.065 > 91 108 S 0.88888888888889 0.77777777777778 0.92868016140020 32.065 > 91 109 S 0.22222222222222 0.11111111111111 0.32131983859980 32.065 > 109 110 S 0.55555555555556 0.11111111111111 0.32131983859980 32.065 > 109 111 S 0.88888888888889 0.11111111111111 0.32131983859980 32.065 > 109 112 S 0.22222222222222 0.44444444444444 0.32131983859980 32.065 > 109 113 S 0.55555555555556 0.44444444444444 0.32131983859980 32.065 > 109 114 S 0.88888888888889 0.44444444444444 0.32131983859980 32.065 > 109 115 S 0.22222222222222 0.77777777777778 0.32131983859980 32.065 > 109 116 S 0.55555555555556 0.77777777777778 0.32131983859980 32.065 > 109 117 S 0.88888888888889 0.77777777777778 0.32131983859980 32.065 > 109 118 S 0.22222222222222 0.11111111111111 0.82131983859980 32.065 > 109 119 S 0.55555555555556 0.11111111111111 0.82131983859980 32.065 > 109 120 S 0.88888888888889 0.11111111111111 0.82131983859980 32.065 > 109 121 S 0.22222222222222 0.44444444444444 0.82131983859980 32.065 > 109 122 S 0.55555555555556 0.44444444444444 0.82131983859980 32.065 > 109 123 S 0.88888888888889 0.44444444444444 0.82131983859980 32.065 > 109 124 S 0.22222222222222 0.77777777777778 0.82131983859980 32.065 > 109 125 S 0.55555555555556 0.77777777777778 0.82131983859980 32.065 > 109 126 S 0.88888888888889 0.77777777777778 0.82131983859980 32.065 > 109 127 S 0.11111111111111 0.22222222222222 0.07131983859980 32.065 > 127 128 S 0.44444444444444 0.22222222222222 0.07131983859980 32.065 > 127 129 S 0.77777777777778 0.22222222222222 0.07131983859980 32.065 > 127 130 S 0.11111111111111 0.55555555555556 0.07131983859980 32.065 > 127 131 S 0.44444444444444 0.55555555555556 0.07131983859980 32.065 > 127 132 S 0.77777777777778 0.55555555555556 0.07131983859980 32.065 > 127 133 S 0.11111111111111 0.88888888888889 0.07131983859980 32.065 > 127 134 S 0.44444444444444 0.88888888888889 0.07131983859980 32.065 > 127 135 S 0.77777777777778 0.88888888888889 0.07131983859980 32.065 > 127 136 S 0.11111111111111 0.22222222222222 0.57131983859980 32.065 > 127 137 S 0.44444444444444 0.22222222222222 0.57131983859980 32.065 > 127 138 S 0.77777777777778 0.22222222222222 0.57131983859980 32.065 > 127 139 S 0.11111111111111 0.55555555555556 0.57131983859980 32.065 > 127 140 S 0.44444444444444 0.55555555555556 0.57131983859980 32.065 > 127 141 S 0.77777777777778 0.55555555555556 0.57131983859980 32.065 > 127 142 S 0.11111111111111 0.88888888888889 0.57131983859980 32.065 > 127 143 S 0.44444444444444 0.88888888888889 0.57131983859980 32.065 > 127 144 S 0.77777777777778 0.88888888888889 0.57131983859980 32.065 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9124401 0.0000000 0.0000000 -0.0000000 3.9124401 0.0000000 0.0000000 0.0000000 5.4674688 -------------------------- Born effective charges -------------------------- 1 Na 1.1544696 0.0000000 0.0000000 0.0000000 1.1544696 0.0000000 0.0000000 0.0000000 1.2186062 2 Na 1.1544696 0.0000000 0.0000000 0.0000000 1.1544696 0.0000000 0.0000000 0.0000000 1.2186062 3 Na 1.0542263 -0.0000000 0.0000000 0.0000000 1.0542263 0.0000000 0.0000000 0.0000000 0.7859721 4 Na 1.0542263 -0.0000000 0.0000000 0.0000000 1.0542263 0.0000000 0.0000000 0.0000000 0.7859721 5 S -1.1043479 -0.0000000 0.0000000 -0.0000000 -1.1043479 0.0000000 0.0000000 0.0000000 -1.0022891 6 S -1.1043479 -0.0000000 0.0000000 -0.0000000 -1.1043479 0.0000000 0.0000000 0.0000000 -1.0022891 7 S -1.1043479 -0.0000000 0.0000000 -0.0000000 -1.1043479 0.0000000 0.0000000 0.0000000 -1.0022891 8 S -1.1043479 -0.0000000 0.0000000 -0.0000000 -1.1043479 0.0000000 0.0000000 0.0000000 -1.0022891 ---------------------------------------------------------------------------- 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 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:08:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:08:48]------------------------- 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 4.458895899034260 0.000000000000000 0.000000000000000 b -2.229447949517130 3.861517121393923 0.000000000000000 c 0.000000000000000 0.000000000000000 10.051196230000000 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 0.75000000000000 22.990 4 Na 0.66666666666667 0.33333333333333 0.25000000000000 22.990 5 S 0.33333333333333 0.66666666666667 0.35736032280041 32.065 6 S 0.66666666666667 0.33333333333333 0.85736032280041 32.065 7 S 0.66666666666667 0.33333333333333 0.64263967719959 32.065 8 S 0.33333333333333 0.66666666666667 0.14263967719959 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.376687697102781 0.000000000000000 0.000000000000000 b -6.688343848551391 11.584551364181769 0.000000000000000 c 0.000000000000000 0.000000000000000 20.102392460000001 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 0.37500000000000 22.990 > 37 38 Na 0.44444444444444 0.22222222222222 0.37500000000000 22.990 > 37 39 Na 0.77777777777778 0.22222222222222 0.37500000000000 22.990 > 37 40 Na 0.11111111111111 0.55555555555556 0.37500000000000 22.990 > 37 41 Na 0.44444444444444 0.55555555555556 0.37500000000000 22.990 > 37 42 Na 0.77777777777778 0.55555555555556 0.37500000000000 22.990 > 37 43 Na 0.11111111111111 0.88888888888889 0.37500000000000 22.990 > 37 44 Na 0.44444444444444 0.88888888888889 0.37500000000000 22.990 > 37 45 Na 0.77777777777778 0.88888888888889 0.37500000000000 22.990 > 37 46 Na 0.11111111111111 0.22222222222222 0.87500000000000 22.990 > 37 47 Na 0.44444444444444 0.22222222222222 0.87500000000000 22.990 > 37 48 Na 0.77777777777778 0.22222222222222 0.87500000000000 22.990 > 37 49 Na 0.11111111111111 0.55555555555556 0.87500000000000 22.990 > 37 50 Na 0.44444444444444 0.55555555555556 0.87500000000000 22.990 > 37 51 Na 0.77777777777778 0.55555555555556 0.87500000000000 22.990 > 37 52 Na 0.11111111111111 0.88888888888889 0.87500000000000 22.990 > 37 53 Na 0.44444444444444 0.88888888888889 0.87500000000000 22.990 > 37 54 Na 0.77777777777778 0.88888888888889 0.87500000000000 22.990 > 37 55 Na 0.22222222222222 0.11111111111111 0.12500000000000 22.990 > 55 56 Na 0.55555555555556 0.11111111111111 0.12500000000000 22.990 > 55 57 Na 0.88888888888889 0.11111111111111 0.12500000000000 22.990 > 55 58 Na 0.22222222222222 0.44444444444444 0.12500000000000 22.990 > 55 59 Na 0.55555555555556 0.44444444444444 0.12500000000000 22.990 > 55 60 Na 0.88888888888889 0.44444444444444 0.12500000000000 22.990 > 55 61 Na 0.22222222222222 0.77777777777778 0.12500000000000 22.990 > 55 62 Na 0.55555555555556 0.77777777777778 0.12500000000000 22.990 > 55 63 Na 0.88888888888889 0.77777777777778 0.12500000000000 22.990 > 55 64 Na 0.22222222222222 0.11111111111111 0.62500000000000 22.990 > 55 65 Na 0.55555555555556 0.11111111111111 0.62500000000000 22.990 > 55 66 Na 0.88888888888889 0.11111111111111 0.62500000000000 22.990 > 55 67 Na 0.22222222222222 0.44444444444444 0.62500000000000 22.990 > 55 68 Na 0.55555555555556 0.44444444444444 0.62500000000000 22.990 > 55 69 Na 0.88888888888889 0.44444444444444 0.62500000000000 22.990 > 55 70 Na 0.22222222222222 0.77777777777778 0.62500000000000 22.990 > 55 71 Na 0.55555555555556 0.77777777777778 0.62500000000000 22.990 > 55 72 Na 0.88888888888889 0.77777777777778 0.62500000000000 22.990 > 55 73 S 0.11111111111111 0.22222222222222 0.17868016140020 32.065 > 73 74 S 0.44444444444444 0.22222222222222 0.17868016140020 32.065 > 73 75 S 0.77777777777778 0.22222222222222 0.17868016140020 32.065 > 73 76 S 0.11111111111111 0.55555555555556 0.17868016140020 32.065 > 73 77 S 0.44444444444444 0.55555555555556 0.17868016140020 32.065 > 73 78 S 0.77777777777778 0.55555555555556 0.17868016140020 32.065 > 73 79 S 0.11111111111111 0.88888888888889 0.17868016140020 32.065 > 73 80 S 0.44444444444444 0.88888888888889 0.17868016140020 32.065 > 73 81 S 0.77777777777778 0.88888888888889 0.17868016140020 32.065 > 73 82 S 0.11111111111111 0.22222222222222 0.67868016140020 32.065 > 73 83 S 0.44444444444444 0.22222222222222 0.67868016140020 32.065 > 73 84 S 0.77777777777778 0.22222222222222 0.67868016140020 32.065 > 73 85 S 0.11111111111111 0.55555555555556 0.67868016140020 32.065 > 73 86 S 0.44444444444444 0.55555555555556 0.67868016140020 32.065 > 73 87 S 0.77777777777778 0.55555555555556 0.67868016140020 32.065 > 73 88 S 0.11111111111111 0.88888888888889 0.67868016140020 32.065 > 73 89 S 0.44444444444444 0.88888888888889 0.67868016140020 32.065 > 73 90 S 0.77777777777778 0.88888888888889 0.67868016140020 32.065 > 73 91 S 0.22222222222222 0.11111111111111 0.42868016140020 32.065 > 91 92 S 0.55555555555556 0.11111111111111 0.42868016140020 32.065 > 91 93 S 0.88888888888889 0.11111111111111 0.42868016140020 32.065 > 91 94 S 0.22222222222222 0.44444444444444 0.42868016140020 32.065 > 91 95 S 0.55555555555556 0.44444444444444 0.42868016140020 32.065 > 91 96 S 0.88888888888889 0.44444444444444 0.42868016140020 32.065 > 91 97 S 0.22222222222222 0.77777777777778 0.42868016140020 32.065 > 91 98 S 0.55555555555556 0.77777777777778 0.42868016140020 32.065 > 91 99 S 0.88888888888889 0.77777777777778 0.42868016140020 32.065 > 91 100 S 0.22222222222222 0.11111111111111 0.92868016140020 32.065 > 91 101 S 0.55555555555556 0.11111111111111 0.92868016140020 32.065 > 91 102 S 0.88888888888889 0.11111111111111 0.92868016140020 32.065 > 91 103 S 0.22222222222222 0.44444444444444 0.92868016140020 32.065 > 91 104 S 0.55555555555556 0.44444444444444 0.92868016140020 32.065 > 91 105 S 0.88888888888889 0.44444444444444 0.92868016140020 32.065 > 91 106 S 0.22222222222222 0.77777777777778 0.92868016140020 32.065 > 91 107 S 0.55555555555556 0.77777777777778 0.92868016140020 32.065 > 91 108 S 0.88888888888889 0.77777777777778 0.92868016140020 32.065 > 91 109 S 0.22222222222222 0.11111111111111 0.32131983859980 32.065 > 109 110 S 0.55555555555556 0.11111111111111 0.32131983859980 32.065 > 109 111 S 0.88888888888889 0.11111111111111 0.32131983859980 32.065 > 109 112 S 0.22222222222222 0.44444444444444 0.32131983859980 32.065 > 109 113 S 0.55555555555556 0.44444444444444 0.32131983859980 32.065 > 109 114 S 0.88888888888889 0.44444444444444 0.32131983859980 32.065 > 109 115 S 0.22222222222222 0.77777777777778 0.32131983859980 32.065 > 109 116 S 0.55555555555556 0.77777777777778 0.32131983859980 32.065 > 109 117 S 0.88888888888889 0.77777777777778 0.32131983859980 32.065 > 109 118 S 0.22222222222222 0.11111111111111 0.82131983859980 32.065 > 109 119 S 0.55555555555556 0.11111111111111 0.82131983859980 32.065 > 109 120 S 0.88888888888889 0.11111111111111 0.82131983859980 32.065 > 109 121 S 0.22222222222222 0.44444444444444 0.82131983859980 32.065 > 109 122 S 0.55555555555556 0.44444444444444 0.82131983859980 32.065 > 109 123 S 0.88888888888889 0.44444444444444 0.82131983859980 32.065 > 109 124 S 0.22222222222222 0.77777777777778 0.82131983859980 32.065 > 109 125 S 0.55555555555556 0.77777777777778 0.82131983859980 32.065 > 109 126 S 0.88888888888889 0.77777777777778 0.82131983859980 32.065 > 109 127 S 0.11111111111111 0.22222222222222 0.07131983859980 32.065 > 127 128 S 0.44444444444444 0.22222222222222 0.07131983859980 32.065 > 127 129 S 0.77777777777778 0.22222222222222 0.07131983859980 32.065 > 127 130 S 0.11111111111111 0.55555555555556 0.07131983859980 32.065 > 127 131 S 0.44444444444444 0.55555555555556 0.07131983859980 32.065 > 127 132 S 0.77777777777778 0.55555555555556 0.07131983859980 32.065 > 127 133 S 0.11111111111111 0.88888888888889 0.07131983859980 32.065 > 127 134 S 0.44444444444444 0.88888888888889 0.07131983859980 32.065 > 127 135 S 0.77777777777778 0.88888888888889 0.07131983859980 32.065 > 127 136 S 0.11111111111111 0.22222222222222 0.57131983859980 32.065 > 127 137 S 0.44444444444444 0.22222222222222 0.57131983859980 32.065 > 127 138 S 0.77777777777778 0.22222222222222 0.57131983859980 32.065 > 127 139 S 0.11111111111111 0.55555555555556 0.57131983859980 32.065 > 127 140 S 0.44444444444444 0.55555555555556 0.57131983859980 32.065 > 127 141 S 0.77777777777778 0.55555555555556 0.57131983859980 32.065 > 127 142 S 0.11111111111111 0.88888888888889 0.57131983859980 32.065 > 127 143 S 0.44444444444444 0.88888888888889 0.57131983859980 32.065 > 127 144 S 0.77777777777778 0.88888888888889 0.57131983859980 32.065 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9124401 0.0000000 0.0000000 -0.0000000 3.9124401 0.0000000 0.0000000 0.0000000 5.4674688 -------------------------- Born effective charges -------------------------- 1 Na 1.1544696 0.0000000 0.0000000 0.0000000 1.1544696 0.0000000 0.0000000 0.0000000 1.2186062 2 Na 1.1544696 0.0000000 0.0000000 0.0000000 1.1544696 0.0000000 0.0000000 0.0000000 1.2186062 3 Na 1.0542263 -0.0000000 0.0000000 0.0000000 1.0542263 0.0000000 0.0000000 0.0000000 0.7859721 4 Na 1.0542263 -0.0000000 0.0000000 0.0000000 1.0542263 0.0000000 0.0000000 0.0000000 0.7859721 5 S -1.1043479 -0.0000000 0.0000000 -0.0000000 -1.1043479 0.0000000 0.0000000 0.0000000 -1.0022891 6 S -1.1043479 -0.0000000 0.0000000 -0.0000000 -1.1043479 0.0000000 0.0000000 0.0000000 -1.0022891 7 S -1.1043479 -0.0000000 0.0000000 -0.0000000 -1.1043479 0.0000000 0.0000000 0.0000000 -1.0022891 8 S -1.1043479 -0.0000000 0.0000000 -0.0000000 -1.1043479 0.0000000 0.0000000 0.0000000 -1.0022891 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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 ... [ 13 13 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: 0.75, Number of G-points: 297, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 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 1.936 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.266 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 6.706 ( 0.000 0.000 0.000) 0.000 6.706 ( 0.000 0.000 0.000) 0.000 6.738 ( 0.000 0.000 0.000) 0.000 6.738 ( 0.000 0.000 0.000) 0.000 12.880 ( 0.000 0.000 0.000) 0.000 13.200 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 21.197 12.238 0.000) 24.477 0.496 ( 21.326 12.312 0.000) 24.625 0.986 ( 42.620 24.607 0.000) 49.213 1.962 ( 2.313 1.335 0.000) 2.671 2.135 ( 16.388 9.462 0.000) 18.923 2.495 ( -3.522 -2.033 0.000) 4.066 2.558 ( 0.948 0.547 0.000) 1.095 3.299 ( 7.273 4.199 0.000) 8.398 3.826 ( -1.836 -1.060 0.000) 2.120 4.031 ( 2.690 1.553 0.000) 3.106 4.131 ( 9.656 5.575 0.000) 11.149 4.743 ( -2.716 -1.568 0.000) 3.136 5.071 ( -9.859 -5.692 0.000) 11.384 5.126 ( -2.603 -1.503 0.000) 3.006 5.162 ( -1.101 -0.636 0.000) 1.271 5.224 ( -3.541 -2.044 0.000) 4.088 5.385 ( 0.236 0.136 0.000) 0.273 5.417 ( 3.035 1.753 0.000) 3.505 6.701 ( -0.012 -0.007 0.000) 0.013 6.764 ( 1.704 0.984 0.000) 1.967 6.777 ( 5.293 3.056 0.000) 6.112 8.038 ( -3.710 -2.142 0.000) 4.283 12.880 ( -0.038 -0.022 0.000) 0.044 13.190 ( -0.864 -0.499 0.000) 0.998 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.15 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 20.096 11.602 0.000) 23.205 0.979 ( 20.729 11.968 0.000) 23.936 1.953 ( 41.253 23.817 0.000) 47.635 2.047 ( 5.163 2.981 0.000) 5.961 2.425 ( -2.078 -1.200 0.000) 2.400 2.591 ( 1.950 1.126 0.000) 2.252 2.631 ( 25.487 14.715 0.000) 29.430 3.504 ( 9.939 5.738 0.000) 11.476 3.786 ( -1.662 -0.960 0.000) 1.919 4.117 ( 4.588 2.649 0.000) 5.298 4.368 ( 8.923 5.152 0.000) 10.303 4.658 ( -4.538 -2.620 0.000) 5.240 4.789 ( -13.562 -7.830 0.000) 15.660 5.045 ( -5.136 -2.965 0.000) 5.930 5.124 ( -2.289 -1.322 0.000) 2.644 5.137 ( -1.705 -0.984 0.000) 1.969 5.391 ( 0.290 0.168 0.000) 0.335 5.513 ( 5.042 2.911 0.000) 5.822 6.709 ( 0.636 0.367 0.000) 0.734 6.801 ( 1.276 0.737 0.000) 1.474 6.899 ( 4.330 2.500 0.000) 5.000 7.915 ( -6.859 -3.960 0.000) 7.920 12.879 ( 0.019 0.011 0.000) 0.022 13.162 ( -1.536 -0.887 0.000) 1.774 ======================= Grid point 3 (4/63) ======================= q-point: ( 0.23 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 18.055 10.424 0.000) 20.848 1.450 ( 20.141 11.628 0.000) 23.256 2.198 ( 7.792 4.499 0.000) 8.998 2.408 ( 0.547 0.316 0.000) 0.632 2.646 ( 2.744 1.584 0.000) 3.168 2.861 ( 36.733 21.208 0.000) 42.415 3.265 ( 29.163 16.837 0.000) 33.675 3.692 ( 2.193 1.266 0.000) 2.532 3.784 ( 4.876 2.815 0.000) 5.630 4.233 ( 5.316 3.069 0.000) 6.139 4.452 ( -1.941 -1.121 0.000) 2.241 4.490 ( -11.428 -6.598 0.000) 13.196 4.543 ( -5.296 -3.058 0.000) 6.116 4.880 ( -8.116 -4.686 0.000) 9.371 5.057 ( -3.427 -1.979 0.000) 3.958 5.235 ( 9.515 5.493 0.000) 10.987 5.396 ( 0.111 0.064 0.000) 0.128 5.639 ( 5.692 3.286 0.000) 6.572 6.723 ( 0.407 0.235 0.000) 0.470 6.818 ( 0.215 0.124 0.000) 0.248 6.941 ( -1.203 -0.695 0.000) 1.389 7.730 ( -9.033 -5.215 0.000) 10.430 12.881 ( 0.159 0.092 0.000) 0.184 13.122 ( -1.884 -1.088 0.000) 2.175 ======================= Grid point 4 (5/63) ======================= q-point: ( 0.31 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 14.916 8.612 0.000) 17.223 1.901 ( 18.892 10.907 0.000) 21.814 2.390 ( 8.519 4.919 0.000) 9.837 2.448 ( 2.856 1.649 0.000) 3.298 2.712 ( 2.914 1.682 0.000) 3.365 3.548 ( 19.790 11.426 0.000) 22.851 3.659 ( -2.544 -1.469 0.000) 2.937 3.902 ( 1.614 0.932 0.000) 1.864 3.972 ( 32.118 18.543 0.000) 37.086 4.329 ( -0.224 -0.129 0.000) 0.259 4.340 ( -6.479 -3.740 0.000) 7.481 4.352 ( 4.878 2.816 0.000) 5.632 4.421 ( -5.117 -2.954 0.000) 5.909 4.725 ( -4.013 -2.317 0.000) 4.633 4.978 ( -2.940 -1.697 0.000) 3.394 5.395 ( -0.174 -0.101 0.000) 0.201 5.487 ( 10.607 6.124 0.000) 12.248 5.771 ( 5.877 3.393 0.000) 6.786 6.722 ( -0.489 -0.282 0.000) 0.565 6.814 ( -0.500 -0.289 0.000) 0.578 6.834 ( -7.935 -4.581 0.000) 9.162 7.504 ( -10.597 -6.118 0.000) 12.237 12.886 ( 0.298 0.172 0.000) 0.344 13.078 ( -1.851 -1.068 0.000) 2.137 ======================= Grid point 5 (6/63) ======================= q-point: ( 0.38 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 10.380 5.993 0.000) 11.986 2.298 ( 14.690 8.481 0.000) 16.963 2.536 ( 4.931 2.847 0.000) 5.693 2.567 ( 6.364 3.674 0.000) 7.349 2.773 ( 2.234 1.290 0.000) 2.580 3.599 ( -2.487 -1.436 0.000) 2.871 3.729 ( -0.098 -0.056 0.000) 0.113 3.827 ( -7.003 -4.043 0.000) 8.086 4.183 ( -6.637 -3.832 0.000) 7.664 4.316 ( -3.871 -2.235 0.000) 4.469 4.450 ( 3.437 1.985 0.000) 3.969 4.495 ( 9.640 5.566 0.000) 11.131 4.688 ( 28.328 16.355 0.000) 32.710 4.719 ( 2.548 1.471 0.000) 2.942 4.970 ( 3.937 2.273 0.000) 4.547 5.389 ( -0.322 -0.186 0.000) 0.371 5.676 ( 5.555 3.207 0.000) 6.415 5.908 ( 5.715 3.299 0.000) 6.599 6.597 ( -11.835 -6.833 0.000) 13.666 6.703 ( -1.010 -0.583 0.000) 1.166 6.800 ( -0.596 -0.344 0.000) 0.688 7.246 ( -11.555 -6.671 0.000) 13.343 12.894 ( 0.344 0.198 0.000) 0.397 13.040 ( -1.421 -0.820 0.000) 1.641 ======================= Grid point 6 (7/63) ======================= q-point: ( 0.46 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 3.880 2.240 0.000) 4.481 2.506 ( 3.417 1.973 0.000) 3.945 2.668 ( 2.242 1.295 0.000) 2.589 2.686 ( 6.176 3.566 0.000) 7.132 2.810 ( 0.837 0.483 0.000) 0.967 3.551 ( -1.524 -0.880 0.000) 1.760 3.664 ( -5.021 -2.899 0.000) 5.797 3.701 ( -1.070 -0.618 0.000) 1.236 4.068 ( -2.749 -1.587 0.000) 3.175 4.252 ( -1.469 -0.848 0.000) 1.696 4.505 ( 1.246 0.719 0.000) 1.439 4.604 ( 1.057 0.610 0.000) 1.221 4.780 ( 1.735 1.002 0.000) 2.004 5.144 ( 7.159 4.133 0.000) 8.266 5.193 ( 13.160 7.598 0.000) 15.195 5.383 ( -0.164 -0.095 0.000) 0.190 5.753 ( 1.518 0.877 0.000) 1.753 6.008 ( 2.409 1.391 0.000) 2.782 6.350 ( -7.541 -4.354 0.000) 8.707 6.684 ( -0.499 -0.288 0.000) 0.576 6.790 ( -0.266 -0.154 0.000) 0.307 7.017 ( -6.585 -3.802 0.000) 7.604 12.901 ( 0.175 0.101 0.000) 0.202 13.016 ( -0.561 -0.324 0.000) 0.648 ======================= Grid point 14 (8/63) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 11.860 20.541 0.000) 23.719 0.875 ( 13.056 22.614 0.000) 26.113 1.658 ( 21.046 36.452 0.000) 42.092 2.069 ( 6.036 10.454 0.000) 12.071 2.422 ( -2.247 -3.892 0.000) 4.494 2.451 ( 12.715 22.023 0.000) 25.430 2.610 ( 2.490 4.313 0.000) 4.980 3.429 ( 4.643 8.042 0.000) 9.286 3.794 ( -1.109 -1.920 0.000) 2.218 4.097 ( 2.597 4.497 0.000) 5.193 4.308 ( 6.238 10.805 0.000) 12.477 4.670 ( -3.309 -5.731 0.000) 6.618 4.921 ( -6.027 -10.439 0.000) 12.054 5.078 ( -1.594 -2.761 0.000) 3.188 5.099 ( -1.994 -3.454 0.000) 3.988 5.144 ( -3.212 -5.563 0.000) 6.424 5.410 ( 1.258 2.179 0.000) 2.516 5.467 ( 1.922 3.329 0.000) 3.844 6.728 ( 0.195 0.338 0.000) 0.390 6.741 ( 0.817 1.415 0.000) 1.634 6.909 ( 3.688 6.388 0.000) 7.377 7.949 ( -3.862 -6.690 0.000) 7.725 12.879 ( -0.004 -0.008 0.000) 0.009 13.171 ( -0.800 -1.386 0.000) 1.601 ======================= Grid point 15 (9/63) ======================= q-point: ( 0.15 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 15.490 16.488 0.000) 22.623 1.328 ( 12.663 22.403 0.000) 25.734 2.116 ( 9.242 7.890 0.000) 12.152 2.372 ( 0.427 -2.431 0.000) 2.468 2.601 ( 24.815 35.266 0.000) 43.122 2.711 ( 0.630 9.750 0.000) 9.771 2.976 ( 23.052 19.489 0.000) 30.186 3.608 ( 8.313 4.682 0.000) 9.541 3.753 ( -0.907 -2.288 0.000) 2.462 4.178 ( 2.381 1.653 0.000) 2.899 4.480 ( 1.915 5.060 0.000) 5.410 4.515 ( -5.554 -9.888 0.000) 11.341 4.697 ( -10.072 -3.223 0.000) 10.575 4.986 ( -7.422 -1.835 0.000) 7.645 5.035 ( -0.167 -6.395 0.000) 6.397 5.106 ( 6.512 -1.359 0.000) 6.652 5.451 ( -1.487 5.754 0.000) 5.943 5.559 ( 5.941 1.487 0.000) 6.125 6.729 ( -0.340 1.094 0.000) 1.145 6.781 ( 2.268 -0.717 0.000) 2.379 6.997 ( -0.690 4.764 0.000) 4.814 7.780 ( -6.083 -9.504 0.000) 11.284 12.880 ( 0.081 0.095 0.000) 0.125 13.137 ( -1.365 -1.592 0.000) 2.097 ======================= Grid point 16 (10/63) ======================= q-point: ( 0.23 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 17.002 13.399 0.000) 21.647 1.743 ( 9.744 21.751 0.000) 23.834 2.342 ( 7.100 10.320 0.000) 12.527 2.390 ( 3.011 -0.264 0.000) 3.022 2.815 ( -2.276 13.646 0.000) 13.834 3.342 ( 22.148 24.723 0.000) 33.193 3.620 ( 29.704 19.029 0.000) 35.277 3.679 ( -1.887 -1.953 0.000) 2.715 3.829 ( 8.695 1.758 0.000) 8.871 4.192 ( 2.790 -7.229 0.000) 7.749 4.319 ( -4.376 -8.296 0.000) 9.380 4.456 ( -5.218 -1.454 0.000) 5.417 4.532 ( -7.516 0.177 0.000) 7.518 4.853 ( -7.735 3.670 0.000) 8.561 4.962 ( -0.433 -6.895 0.000) 6.909 5.295 ( 11.704 2.294 0.000) 11.927 5.474 ( -1.589 5.243 0.000) 5.478 5.694 ( 6.853 2.854 0.000) 7.423 6.731 ( -0.450 0.371 0.000) 0.584 6.796 ( 0.449 -1.426 0.000) 1.495 6.961 ( -7.018 1.211 0.000) 7.122 7.561 ( -6.788 -11.633 0.000) 13.469 12.884 ( 0.209 0.224 0.000) 0.306 13.095 ( -1.586 -1.596 0.000) 2.250 ======================= Grid point 17 (11/63) ======================= q-point: ( 0.31 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 5.731 20.274 0.000) 21.069 2.114 ( 16.436 10.454 0.000) 19.479 2.462 ( 4.294 1.592 0.000) 4.580 2.556 ( 4.462 11.585 0.000) 12.414 2.903 ( -4.266 15.282 0.000) 15.866 3.616 ( -2.153 -2.980 0.000) 3.677 3.734 ( 3.696 6.872 0.000) 7.803 3.879 ( -3.626 -3.679 0.000) 5.166 4.184 ( 3.095 -7.568 0.000) 8.176 4.277 ( 4.814 -3.769 0.000) 6.113 4.341 ( 29.159 17.553 0.000) 34.035 4.351 ( 1.126 -4.659 0.000) 4.793 4.470 ( 0.466 6.761 0.000) 6.777 4.808 ( -4.894 8.415 0.000) 9.735 4.906 ( 2.220 -4.836 0.000) 5.321 5.407 ( -1.018 0.991 0.000) 1.420 5.583 ( 8.629 3.300 0.000) 9.238 5.840 ( 5.981 3.650 0.000) 7.007 6.699 ( -4.962 -4.061 0.000) 6.412 6.744 ( -4.257 -1.469 0.000) 4.503 6.833 ( -4.722 0.542 0.000) 4.753 7.318 ( -7.595 -12.177 0.000) 14.351 12.891 ( 0.291 0.336 0.000) 0.445 13.053 ( -1.412 -1.417 0.000) 2.000 ======================= Grid point 18 (12/63) ======================= q-point: ( 0.38 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( -0.079 18.111 0.000) 18.112 2.445 ( 10.208 6.752 0.000) 12.239 2.558 ( 5.058 1.482 0.000) 5.270 2.706 ( 0.126 9.840 0.000) 9.841 2.974 ( -5.394 15.839 0.000) 16.732 3.553 ( -1.292 -3.309 0.000) 3.552 3.713 ( -6.415 -7.176 0.000) 9.625 3.745 ( -3.160 1.969 0.000) 3.723 4.085 ( -3.296 -5.454 0.000) 6.372 4.265 ( -0.955 -2.241 0.000) 2.436 4.434 ( 7.213 -1.607 0.000) 7.390 4.566 ( 3.242 0.531 0.000) 3.285 4.828 ( -2.561 7.351 0.000) 7.784 4.973 ( 21.951 11.439 0.000) 24.752 5.013 ( 11.260 2.482 0.000) 11.530 5.373 ( -1.002 -2.406 0.000) 2.606 5.733 ( 4.144 3.369 0.000) 5.341 5.958 ( 4.339 1.340 0.000) 4.541 6.460 ( -11.057 -6.707 0.000) 12.932 6.699 ( -1.760 -0.600 0.000) 1.859 6.799 ( -0.976 0.182 0.000) 0.993 7.072 ( -7.018 -9.833 0.000) 12.081 12.900 ( 0.213 0.379 0.000) 0.434 13.021 ( -0.796 -1.056 0.000) 1.322 ======================= Grid point 19 (13/63) ======================= q-point: ( 0.46 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( -8.269 14.322 0.000) 16.537 2.553 ( -1.586 2.746 0.000) 3.171 2.639 ( 1.806 -3.128 0.000) 3.612 2.755 ( -4.047 7.010 0.000) 8.094 3.016 ( -8.350 14.462 0.000) 16.699 3.517 ( 1.389 -2.406 0.000) 2.778 3.606 ( 1.582 -2.740 0.000) 3.163 3.724 ( -1.742 3.017 0.000) 3.483 4.025 ( 1.459 -2.528 0.000) 2.919 4.243 ( 0.091 -0.158 0.000) 0.182 4.493 ( 1.171 -2.028 0.000) 2.342 4.583 ( 1.498 -2.595 0.000) 2.997 4.846 ( -3.124 5.410 0.000) 6.247 5.160 ( 1.532 -2.653 0.000) 3.063 5.249 ( 1.249 -2.163 0.000) 2.497 5.348 ( 1.856 -3.215 0.000) 3.712 5.786 ( -1.285 2.227 0.000) 2.571 6.004 ( 0.999 -1.730 0.000) 1.998 6.304 ( 0.003 -0.005 0.000) 0.006 6.673 ( 0.674 -1.167 0.000) 1.348 6.792 ( -0.222 0.385 0.000) 0.444 6.948 ( 1.487 -2.575 0.000) 2.973 12.904 ( -0.135 0.234 0.000) 0.271 13.008 ( 0.269 -0.466 0.000) 0.538 ======================= Grid point 29 (14/63) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 10.374 17.969 0.000) 20.749 1.793 ( 13.313 23.059 0.000) 26.627 2.328 ( 7.391 12.802 0.000) 14.782 2.362 ( 0.883 1.530 0.000) 1.766 2.933 ( 6.582 11.401 0.000) 13.165 3.326 ( 20.778 35.989 0.000) 41.556 3.390 ( 12.736 22.060 0.000) 25.472 3.696 ( -1.815 -3.144 0.000) 3.631 3.716 ( 3.828 6.631 0.000) 7.657 4.139 ( -3.157 -5.467 0.000) 6.313 4.316 ( -5.440 -9.422 0.000) 10.879 4.494 ( -2.643 -4.578 0.000) 5.286 4.620 ( -2.443 -4.232 0.000) 4.887 4.909 ( -3.373 -5.842 0.000) 6.745 4.985 ( 0.074 0.128 0.000) 0.148 5.157 ( 4.923 8.527 0.000) 9.846 5.550 ( -0.100 -0.174 0.000) 0.201 5.616 ( 4.516 7.823 0.000) 9.033 6.740 ( -0.014 -0.025 0.000) 0.029 6.781 ( 0.103 0.178 0.000) 0.205 7.043 ( -0.392 -0.679 0.000) 0.784 7.549 ( -7.605 -13.172 0.000) 15.210 12.883 ( 0.149 0.258 0.000) 0.297 13.100 ( -1.148 -1.988 0.000) 2.295 ======================= Grid point 30 (15/63) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 12.660 14.424 0.000) 19.192 2.216 ( 8.040 24.229 0.000) 25.528 2.428 ( 3.201 4.069 0.000) 5.177 2.600 ( 7.085 15.176 0.000) 16.748 3.131 ( -0.386 16.913 0.000) 16.918 3.623 ( -2.612 -3.537 0.000) 4.397 3.749 ( 6.504 14.446 0.000) 15.843 3.868 ( 4.327 1.616 0.000) 4.619 4.006 ( 1.222 -9.612 0.000) 9.689 4.052 ( 25.863 24.215 0.000) 35.430 4.180 ( -0.011 -5.256 0.000) 5.256 4.343 ( -5.435 -8.553 0.000) 10.134 4.559 ( -2.863 3.332 0.000) 4.393 4.810 ( 0.366 -7.786 0.000) 7.794 4.979 ( -4.050 6.388 0.000) 7.563 5.384 ( 8.372 6.551 0.000) 10.631 5.515 ( -0.762 -1.049 0.000) 1.296 5.782 ( 5.647 5.818 0.000) 8.108 6.723 ( -1.623 -1.695 0.000) 2.346 6.769 ( -1.206 -1.524 0.000) 1.943 6.961 ( -7.402 -1.300 0.000) 7.515 7.282 ( -5.803 -15.742 0.000) 16.777 12.890 ( 0.263 0.412 0.000) 0.489 13.060 ( -1.264 -1.840 0.000) 2.233 ======================= Grid point 31 (16/63) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 12.089 10.923 0.000) 16.293 2.537 ( 3.192 5.732 0.000) 6.561 2.547 ( 2.268 24.178 0.000) 24.284 2.834 ( 0.990 15.826 0.000) 15.857 3.256 ( -5.624 18.963 0.000) 19.779 3.540 ( -2.143 -4.517 0.000) 4.999 3.739 ( -6.226 -9.755 0.000) 11.572 3.839 ( -3.481 4.366 0.000) 5.584 4.070 ( 0.041 -4.439 0.000) 4.440 4.207 ( 4.350 -3.046 0.000) 5.311 4.250 ( 8.381 -4.229 0.000) 9.388 4.537 ( 1.893 1.784 0.000) 2.601 4.719 ( 20.005 15.175 0.000) 25.110 4.837 ( 9.892 0.115 0.000) 9.893 4.978 ( -4.392 7.948 0.000) 9.081 5.381 ( -3.592 -4.528 0.000) 5.779 5.662 ( 8.622 5.400 0.000) 10.173 5.907 ( 3.558 2.651 0.000) 4.437 6.581 ( -10.206 -6.933 0.000) 12.339 6.716 ( -1.896 -3.307 0.000) 3.812 6.843 ( -4.156 0.457 0.000) 4.181 7.052 ( -3.918 -12.901 0.000) 13.483 12.900 ( 0.287 0.564 0.000) 0.633 13.023 ( -0.975 -1.584 0.000) 1.860 ======================= Grid point 32 (17/63) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 5.595 6.395 0.000) 8.497 2.625 ( -0.246 4.941 0.000) 4.947 2.764 ( -5.770 23.814 0.000) 24.503 2.929 ( -5.484 11.617 0.000) 12.846 3.325 ( -7.544 17.777 0.000) 19.312 3.468 ( -0.312 -5.129 0.000) 5.139 3.564 ( -2.781 -6.525 0.000) 7.093 3.818 ( -3.853 5.487 0.000) 6.704 3.980 ( -0.898 -4.794 0.000) 4.878 4.228 ( 1.379 -1.722 0.000) 2.206 4.400 ( 7.577 -2.321 0.000) 7.924 4.514 ( 1.278 -5.382 0.000) 5.531 4.983 ( -4.306 8.023 0.000) 9.106 5.050 ( 9.388 1.292 0.000) 9.477 5.132 ( 11.690 3.753 0.000) 12.278 5.281 ( -0.302 -6.401 0.000) 6.409 5.816 ( 2.671 4.511 0.000) 5.243 5.955 ( 1.714 -1.543 0.000) 2.307 6.346 ( -6.898 -4.210 0.000) 8.081 6.633 ( -0.565 -6.834 0.000) 6.858 6.804 ( -1.083 0.003 0.000) 1.083 6.918 ( -1.386 -3.949 0.000) 4.185 12.909 ( 0.008 0.594 0.000) 0.594 12.998 ( -0.136 -1.169 0.000) 1.177 ======================= Grid point 43 (18/63) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 8.512 14.743 0.000) 17.024 2.540 ( 3.893 6.742 0.000) 7.785 2.658 ( 11.125 19.269 0.000) 22.250 2.923 ( 9.349 16.193 0.000) 18.699 3.433 ( 6.338 10.977 0.000) 12.675 3.549 ( -1.469 -2.544 0.000) 2.938 3.735 ( -6.761 -11.710 0.000) 13.521 3.906 ( 1.237 2.142 0.000) 2.474 4.005 ( 3.937 6.820 0.000) 7.875 4.133 ( 0.380 0.658 0.000) 0.760 4.159 ( -5.154 -8.928 0.000) 10.309 4.494 ( 7.604 13.171 0.000) 15.208 4.692 ( 5.317 9.209 0.000) 10.633 4.698 ( 1.738 3.011 0.000) 3.477 5.072 ( 1.835 3.178 0.000) 3.670 5.392 ( -3.635 -6.296 0.000) 7.270 5.598 ( 5.502 9.529 0.000) 11.004 5.889 ( 2.450 4.243 0.000) 4.900 6.645 ( -3.917 -6.784 0.000) 7.834 6.706 ( -3.359 -5.817 0.000) 6.717 6.921 ( -1.413 -2.448 0.000) 2.826 6.984 ( -6.849 -11.862 0.000) 13.697 12.901 ( 0.355 0.615 0.000) 0.710 13.023 ( -1.032 -1.787 0.000) 2.063 ======================= Grid point 44 (19/63) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( 7.429 11.037 0.000) 13.305 2.673 ( 2.472 7.288 0.000) 7.696 2.971 ( 4.533 16.386 0.000) 17.001 3.182 ( -1.510 18.943 0.000) 19.003 3.430 ( -1.868 -5.493 0.000) 5.802 3.499 ( -6.091 -8.227 0.000) 10.237 3.660 ( -1.688 14.506 0.000) 14.604 3.925 ( -0.752 4.383 0.000) 4.447 3.982 ( -5.388 -4.051 0.000) 6.741 4.163 ( 2.374 -1.171 0.000) 2.647 4.200 ( 11.611 -1.199 0.000) 11.673 4.454 ( -2.547 -8.361 0.000) 8.740 4.918 ( 9.049 7.176 0.000) 11.549 4.985 ( 11.188 9.702 0.000) 14.809 5.117 ( -1.686 5.829 0.000) 6.068 5.243 ( -3.790 -8.342 0.000) 9.163 5.780 ( 5.842 5.686 0.000) 8.152 5.937 ( 0.231 0.382 0.000) 0.446 6.440 ( -9.584 -6.678 0.000) 11.681 6.558 ( -1.764 -11.760 0.000) 11.891 6.829 ( -2.670 -2.216 0.000) 3.470 6.903 ( -0.006 -1.470 0.000) 1.470 12.914 ( 0.313 0.832 0.000) 0.889 12.991 ( -0.657 -1.559 0.000) 1.692 ======================= Grid point 45 (20/63) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.690 ( -2.638 4.569 0.000) 5.275 2.733 ( -2.941 5.095 0.000) 5.883 3.111 ( -4.290 7.431 0.000) 8.581 3.244 ( -12.168 21.076 0.000) 24.336 3.365 ( 2.509 -4.345 0.000) 5.017 3.400 ( 3.025 -5.240 0.000) 6.051 3.725 ( -9.923 17.187 0.000) 19.846 3.903 ( 1.484 -2.570 0.000) 2.967 3.958 ( -4.443 7.696 0.000) 8.886 4.178 ( 2.086 -3.613 0.000) 4.172 4.315 ( 3.915 -6.782 0.000) 7.831 4.374 ( 4.515 -7.820 0.000) 9.029 5.056 ( 0.284 -0.493 0.000) 0.569 5.132 ( -3.595 6.227 0.000) 7.190 5.137 ( 1.288 -2.231 0.000) 2.576 5.153 ( 3.118 -5.400 0.000) 6.235 5.891 ( -1.141 1.976 0.000) 2.282 5.910 ( 1.045 -1.810 0.000) 2.090 6.304 ( -0.014 0.023 0.000) 0.027 6.469 ( 4.560 -7.898 0.000) 9.120 6.798 ( 0.194 -0.336 0.000) 0.388 6.897 ( -0.175 0.304 0.000) 0.351 12.923 ( -0.418 0.724 0.000) 0.835 12.976 ( 0.608 -1.053 0.000) 1.216 ======================= Grid point 58 (21/63) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 4.129 7.151 0.000) 8.257 2.791 ( 1.847 3.199 0.000) 3.693 3.183 ( 3.026 5.241 0.000) 6.052 3.327 ( -2.265 -3.923 0.000) 4.530 3.330 ( -3.239 -5.609 0.000) 6.477 3.505 ( 5.901 10.221 0.000) 11.802 3.867 ( 0.783 1.356 0.000) 1.566 3.988 ( 3.851 6.670 0.000) 7.702 4.029 ( 3.955 6.850 0.000) 7.909 4.155 ( -0.455 -0.787 0.000) 0.909 4.174 ( -1.092 -1.891 0.000) 2.184 4.258 ( -5.546 -9.607 0.000) 11.093 5.049 ( 2.914 5.046 0.000) 5.827 5.096 ( -2.838 -4.915 0.000) 5.675 5.101 ( 1.026 1.776 0.000) 2.051 5.200 ( 1.318 2.283 0.000) 2.636 5.873 ( 2.030 3.516 0.000) 4.059 5.925 ( -0.878 -1.520 0.000) 1.756 6.333 ( -2.310 -4.000 0.000) 4.619 6.361 ( -2.984 -5.169 0.000) 5.968 6.795 ( -0.538 -0.932 0.000) 1.076 6.902 ( 0.136 0.236 0.000) 0.273 12.933 ( 0.574 0.994 0.000) 1.148 12.962 ( -0.726 -1.257 0.000) 1.452 ======================= Grid point 181 (22/63) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 0.000 0.000 24.554) 24.554 0.496 ( 0.000 0.000 24.554) 24.554 0.929 ( 0.000 0.000 45.632) 45.632 1.755 ( 0.000 0.000 -15.220) 15.220 1.755 ( 0.000 -0.000 -15.220) 15.220 2.723 ( -0.000 0.000 14.767) 14.767 2.723 ( -0.000 0.000 14.767) 14.767 3.022 ( 0.000 0.000 -17.955) 17.955 3.815 ( -0.000 0.000 -15.871) 15.871 3.815 ( -0.000 0.000 -15.871) 15.871 4.904 ( 0.000 0.000 10.273) 10.273 4.904 ( 0.000 0.000 10.273) 10.273 5.077 ( 0.000 -0.000 -0.350) 0.350 5.112 ( 0.000 0.000 -2.235) 2.235 5.281 ( -0.000 0.000 5.516) 5.516 5.354 ( -0.000 0.000 -2.828) 2.828 5.354 ( 0.000 0.000 -2.828) 2.828 5.562 ( 0.000 0.000 -2.434) 2.434 6.709 ( 0.000 0.000 0.327) 0.327 6.709 ( -0.000 -0.000 0.327) 0.327 6.735 ( 0.000 0.000 -0.270) 0.270 6.735 ( 0.000 -0.000 -0.270) 0.270 12.899 ( 0.000 0.000 1.988) 1.988 13.159 ( 0.000 0.000 -3.917) 3.917 ======================= Grid point 182 (23/63) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 14.171 8.182 16.573) 23.290 0.832 ( 16.978 9.802 20.676) 28.493 1.252 ( 28.491 16.449 27.242) 42.713 1.786 ( 2.696 1.556 -14.673) 15.000 1.919 ( 12.753 7.363 -16.044) 21.778 2.669 ( -1.430 -0.826 9.989) 10.125 2.736 ( 1.145 0.661 14.932) 14.990 3.168 ( 10.098 5.830 -10.556) 15.728 3.839 ( 2.062 1.191 -16.251) 16.424 3.872 ( 3.580 2.067 -13.270) 13.899 4.475 ( -15.620 -9.018 28.331) 33.585 4.880 ( -1.940 -1.120 10.816) 11.045 5.070 ( -4.379 -2.528 -0.626) 5.095 5.146 ( -3.776 -2.180 1.351) 4.564 5.171 ( -4.121 -2.379 1.406) 4.962 5.297 ( -8.008 -4.623 4.496) 10.282 5.354 ( 0.019 0.011 -3.082) 3.082 5.394 ( 2.898 1.673 -2.159) 3.982 6.707 ( 0.154 0.089 0.621) 0.646 6.759 ( 1.540 0.889 -0.561) 1.865 6.790 ( 6.000 3.464 1.425) 7.074 7.382 ( 23.901 13.799 -32.703) 42.792 12.898 ( -0.109 -0.063 1.902) 1.906 13.148 ( -0.820 -0.473 -3.846) 3.961 ======================= Grid point 183 (24/63) ======================= q-point: ( 0.15 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 17.227 9.946 8.721) 21.720 1.204 ( 16.446 9.495 18.528) 26.531 1.881 ( 5.570 3.216 -13.391) 14.856 2.045 ( 36.872 21.288 9.524) 43.629 2.206 ( 9.170 5.294 -14.497) 17.952 2.777 ( 2.367 1.366 15.356) 15.598 2.795 ( 14.651 8.459 7.636) 18.561 3.426 ( 11.738 6.777 -5.577) 14.656 3.895 ( -1.702 -0.983 1.087) 2.246 3.902 ( 3.203 1.849 -17.256) 17.648 4.371 ( 2.445 1.412 6.912) 7.466 4.822 ( -2.851 -1.646 12.318) 12.750 4.838 ( -13.036 -7.526 3.948) 15.561 5.012 ( -5.940 -3.429 -2.770) 7.397 5.097 ( -4.341 -2.506 -2.135) 5.448 5.219 ( 0.284 0.164 5.747) 5.757 5.355 ( -0.008 -0.004 -3.676) 3.676 5.486 ( 4.843 2.796 -2.620) 6.176 6.718 ( 0.702 0.405 0.887) 1.201 6.793 ( 1.216 0.702 -0.821) 1.627 6.927 ( 4.845 2.797 2.971) 6.334 7.643 ( 2.287 1.321 -21.362) 21.525 12.895 ( -0.093 -0.054 1.683) 1.687 13.123 ( -1.341 -0.774 -3.598) 3.917 ======================= Grid point 184 (25/63) ======================= q-point: ( 0.23 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 16.541 9.550 4.354) 19.590 1.595 ( 17.402 10.047 12.883) 23.870 2.037 ( 7.792 4.498 -12.133) 15.104 2.326 ( 3.771 2.177 -7.529) 8.698 2.844 ( 3.420 1.974 15.874) 16.358 2.892 ( 34.837 20.113 3.564) 40.384 3.295 ( 26.055 15.043 1.574) 30.127 3.673 ( 8.226 4.749 -2.812) 9.906 3.850 ( -0.695 -0.401 5.671) 5.728 3.976 ( 2.915 1.683 -18.354) 18.660 4.368 ( -5.166 -2.983 -2.461) 6.453 4.579 ( -8.054 -4.650 3.902) 10.086 4.759 ( -2.453 -1.416 14.243) 14.522 4.842 ( -7.869 -4.543 -2.503) 9.425 5.024 ( -2.775 -1.602 -3.160) 4.500 5.299 ( 7.202 4.158 5.322) 9.873 5.353 ( -0.127 -0.074 -4.284) 4.287 5.608 ( 5.642 3.257 -2.989) 7.168 6.733 ( 0.403 0.233 0.935) 1.045 6.810 ( 0.243 0.141 -0.843) 0.889 6.978 ( -0.815 -0.471 3.901) 4.013 7.592 ( -5.540 -3.199 -12.257) 13.826 12.894 ( 0.032 0.018 1.399) 1.400 13.089 ( -1.605 -0.927 -3.095) 3.608 ======================= Grid point 185 (26/63) ======================= q-point: ( 0.31 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 14.020 8.094 1.802) 16.289 1.995 ( 17.033 9.834 8.406) 21.389 2.224 ( 7.997 4.617 -11.323) 14.611 2.419 ( 4.528 2.614 -2.927) 5.991 2.929 ( 3.814 2.202 16.263) 16.849 3.545 ( 17.616 10.171 0.441) 20.346 3.706 ( 0.172 0.099 4.232) 4.237 3.851 ( 7.830 4.521 -4.665) 10.174 4.001 ( 19.538 11.281 0.356) 22.564 4.027 ( 1.427 0.824 -18.400) 18.474 4.231 ( -1.148 -0.663 -1.258) 1.827 4.456 ( -2.320 -1.339 3.870) 4.707 4.703 ( -3.055 -1.764 -0.962) 3.657 4.717 ( -1.152 -0.665 15.362) 15.419 4.953 ( -3.011 -1.739 -2.743) 4.429 5.348 ( -0.299 -0.172 -4.685) 4.698 5.511 ( 9.665 5.580 2.438) 11.423 5.743 ( 6.068 3.503 -2.753) 7.528 6.732 ( -0.461 -0.266 0.940) 1.080 6.806 ( -0.473 -0.273 -0.767) 0.942 6.882 ( -7.397 -4.271 4.808) 9.802 7.419 ( -9.245 -5.338 -8.005) 13.343 12.897 ( 0.167 0.096 1.092) 1.109 13.052 ( -1.564 -0.903 -2.478) 3.066 ======================= Grid point 186 (27/63) ======================= q-point: ( 0.38 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 9.849 5.686 0.227) 11.375 2.356 ( 13.348 7.706 5.118) 16.240 2.385 ( 5.685 3.282 -10.777) 12.619 2.538 ( 6.054 3.495 0.045) 6.990 3.011 ( 3.076 1.776 16.325) 16.707 3.602 ( -3.143 -1.815 0.583) 3.676 3.766 ( 0.286 0.165 2.837) 2.856 3.797 ( -7.440 -4.295 -2.322) 8.899 4.042 ( -0.001 -0.000 -16.749) 16.749 4.110 ( -3.525 -2.035 -6.065) 7.304 4.532 ( 6.160 3.557 2.683) 7.602 4.654 ( 15.632 9.025 -1.414) 18.105 4.705 ( 0.004 0.002 14.784) 14.784 4.761 ( 13.829 7.984 2.213) 16.121 4.943 ( 4.859 2.805 -2.575) 6.174 5.340 ( -0.358 -0.207 -4.855) 4.872 5.695 ( 5.945 3.432 1.955) 7.138 5.882 ( 5.656 3.265 -2.409) 6.961 6.659 ( -11.231 -6.484 5.911) 14.252 6.715 ( -0.936 -0.540 1.057) 1.512 6.793 ( -0.603 -0.348 -0.755) 1.027 7.179 ( -11.167 -6.447 -6.428) 14.408 12.902 ( 0.229 0.132 0.797) 0.840 13.019 ( -1.197 -0.691 -1.912) 2.359 ======================= Grid point 187 (28/63) ======================= q-point: ( 0.46 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 3.705 2.139 -0.601) 4.321 2.474 ( 1.932 1.116 -10.395) 10.632 2.543 ( 3.242 1.872 3.564) 5.168 2.704 ( 6.217 3.589 1.235) 7.284 3.061 ( 1.179 0.680 16.188) 16.245 3.542 ( -1.585 -0.915 -0.754) 1.980 3.625 ( -5.495 -3.172 -2.962) 7.002 3.746 ( -0.840 -0.485 3.741) 3.865 4.036 ( -1.992 -1.150 -3.161) 3.909 4.037 ( -0.229 -0.132 -14.987) 14.990 4.599 ( 0.759 0.438 -0.289) 0.923 4.709 ( 0.180 0.104 13.716) 13.717 4.737 ( 0.448 0.259 -3.680) 3.716 5.159 ( 8.526 4.922 1.042) 9.900 5.187 ( 12.093 6.982 -0.406) 13.970 5.334 ( -0.167 -0.097 -4.890) 4.893 5.787 ( 2.164 1.249 3.050) 3.943 5.976 ( 2.042 1.179 -2.582) 3.497 6.426 ( -7.009 -4.047 6.848) 10.602 6.697 ( -0.461 -0.266 1.189) 1.303 6.782 ( -0.273 -0.158 -0.782) 0.843 6.953 ( -6.602 -3.812 -6.144) 9.791 12.906 ( 0.124 0.072 0.592) 0.610 12.999 ( -0.472 -0.273 -1.557) 1.650 ======================= Grid point 195 (29/63) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 11.030 19.105 10.225) 24.315 1.098 ( 9.102 15.765 19.576) 26.732 1.768 ( 14.772 25.586 9.112) 30.917 1.907 ( 9.324 16.150 -10.023) 21.171 2.123 ( 6.077 10.525 -15.974) 20.072 2.706 ( 4.532 7.849 9.540) 13.159 2.794 ( 2.825 4.893 15.128) 16.149 3.334 ( 5.524 9.568 -7.191) 13.182 3.896 ( -0.441 -0.764 -3.121) 3.244 3.898 ( 2.402 4.161 -16.351) 17.042 4.359 ( 0.188 0.326 12.958) 12.964 4.809 ( -3.465 -6.002 10.127) 12.271 4.963 ( -6.137 -10.630 3.568) 12.783 5.063 ( -0.965 -1.672 -1.173) 2.259 5.117 ( -2.858 -4.951 -1.140) 5.829 5.186 ( -2.324 -4.025 5.243) 7.006 5.382 ( 1.173 2.031 -2.812) 3.662 5.437 ( 1.768 3.062 -2.846) 4.538 6.739 ( 0.356 0.617 0.900) 1.148 6.744 ( 0.829 1.437 0.292) 1.684 6.921 ( 3.839 6.649 1.489) 7.821 7.611 ( 3.178 5.505 -24.897) 25.695 12.896 ( -0.064 -0.111 1.751) 1.756 13.131 ( -0.708 -1.225 -3.692) 3.954 ======================= Grid point 196 (30/63) ======================= q-point: ( 0.15 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 11.273 20.706 5.541) 24.218 1.441 ( 13.229 13.792 14.467) 23.969 2.014 ( 5.234 10.278 -9.366) 14.858 2.272 ( 4.669 2.236 -9.052) 10.428 2.548 ( 24.553 24.901 1.751) 35.014 2.928 ( 3.272 15.590 15.029) 21.900 3.048 ( 18.900 16.292 4.298) 25.320 3.537 ( 9.830 4.442 -5.155) 11.955 3.851 ( -1.664 -2.905 5.048) 6.057 3.977 ( 1.299 3.954 -15.149) 15.710 4.408 ( -0.084 1.672 -2.399) 2.926 4.632 ( -6.788 -10.290 6.516) 13.943 4.762 ( -5.043 -7.124 4.209) 9.690 4.983 ( -6.350 -1.904 -0.265) 6.635 5.035 ( -3.311 -0.088 0.842) 3.418 5.179 ( 6.289 -3.015 6.011) 9.207 5.417 ( -1.863 5.884 -3.325) 7.011 5.527 ( 6.106 1.242 -3.104) 6.962 6.742 ( -0.464 1.546 1.207) 2.016 6.785 ( 2.053 -0.328 0.295) 2.099 7.014 ( -0.083 4.071 1.991) 4.532 7.608 ( -2.348 -5.191 -14.737) 15.800 12.894 ( -0.013 -0.014 1.504) 1.504 13.101 ( -1.170 -1.365 -3.293) 3.752 ======================= Grid point 197 (31/63) ======================= q-point: ( 0.23 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 8.973 20.770 2.581) 22.772 1.816 ( 15.018 11.954 9.918) 21.606 2.213 ( 4.456 12.438 -8.968) 15.968 2.374 ( 4.549 3.421 -3.458) 6.660 2.934 ( 4.280 9.111 10.153) 14.297 3.370 ( 18.270 23.648 3.487) 30.086 3.598 ( 22.641 13.617 -1.848) 26.484 3.713 ( 4.297 0.255 -1.700) 4.628 3.851 ( 8.165 2.535 4.679) 9.746 4.001 ( -0.210 -1.196 -12.414) 12.473 4.316 ( -7.660 -1.769 -4.882) 9.254 4.462 ( -2.770 -6.747 4.963) 8.822 4.625 ( -2.376 -7.614 3.223) 8.603 4.888 ( -4.711 2.440 2.672) 5.940 4.958 ( -3.770 -2.213 1.312) 4.564 5.316 ( 7.490 1.162 1.028) 7.649 5.450 ( 0.804 5.555 -1.457) 5.798 5.663 ( 6.976 2.894 -2.991) 8.123 6.747 ( -0.659 0.933 1.335) 1.757 6.802 ( 0.376 -0.654 0.407) 0.857 6.980 ( -6.176 -0.174 2.340) 6.607 7.464 ( -5.166 -9.673 -8.929) 14.141 12.896 ( 0.100 0.112 1.209) 1.218 13.066 ( -1.343 -1.352 -2.716) 3.318 ======================= Grid point 198 (32/63) ======================= q-point: ( 0.31 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 5.162 19.561 0.699) 20.243 2.185 ( 14.621 9.588 5.922) 18.460 2.399 ( 3.316 10.633 -6.196) 12.746 2.503 ( 3.843 7.661 -2.282) 8.869 3.060 ( -0.300 10.752 12.696) 16.640 3.628 ( -2.099 -2.006 1.304) 3.183 3.757 ( 3.333 4.594 1.779) 5.948 3.859 ( -3.864 -2.879 -1.529) 5.055 3.970 ( 6.978 -2.933 -14.370) 16.241 4.170 ( -3.493 0.558 -9.400) 10.043 4.362 ( 20.249 10.019 2.291) 22.708 4.441 ( 9.207 1.693 6.625) 11.468 4.588 ( 6.082 -0.437 4.945) 7.851 4.858 ( -3.504 5.199 3.908) 7.388 4.887 ( -0.522 -2.026 -0.033) 2.092 5.362 ( -1.568 1.097 -4.420) 4.816 5.601 ( 8.618 3.379 1.928) 9.456 5.812 ( 6.138 3.501 -2.698) 7.564 6.732 ( -2.028 -0.688 2.219) 3.084 6.767 ( -4.876 -3.715 2.866) 6.767 6.830 ( -6.114 -0.474 0.141) 6.133 7.251 ( -7.217 -11.107 -6.365) 14.696 12.900 ( 0.185 0.221 0.899) 0.944 13.030 ( -1.190 -1.193 -2.110) 2.701 ======================= Grid point 199 (33/63) ======================= q-point: ( 0.38 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( -0.208 17.401 -0.615) 17.413 2.469 ( 7.048 6.688 -0.526) 9.730 2.532 ( 1.736 7.172 -0.829) 7.426 2.654 ( 3.947 9.128 -1.163) 10.013 3.142 ( -2.753 10.835 13.017) 17.159 3.553 ( -2.173 -3.218 0.180) 3.887 3.684 ( -6.677 -6.832 -2.678) 9.922 3.775 ( -2.300 1.230 2.812) 3.836 4.012 ( 0.480 -2.464 -9.411) 9.740 4.084 ( -3.010 -0.550 -9.026) 9.530 4.516 ( 7.176 -3.298 2.771) 8.370 4.629 ( 2.314 -3.034 3.713) 5.324 4.855 ( -4.219 7.322 4.291) 9.478 4.984 ( 20.145 10.757 0.776) 22.850 5.009 ( 12.995 3.591 -0.294) 13.485 5.334 ( -1.026 -1.191 -4.004) 4.301 5.751 ( 4.703 2.634 1.777) 5.676 5.928 ( 4.208 0.926 -2.662) 5.065 6.526 ( -10.237 -6.531 6.151) 13.611 6.712 ( -1.716 -0.499 1.157) 2.129 6.793 ( -1.015 0.353 -0.608) 1.234 7.015 ( -7.202 -9.021 -5.522) 12.796 12.906 ( 0.147 0.273 0.626) 0.698 13.003 ( -0.670 -0.885 -1.627) 1.970 ======================= Grid point 200 (34/63) ======================= q-point: ( 0.46 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( -7.993 13.844 -1.088) 16.023 2.550 ( -3.095 5.360 -6.672) 9.101 2.589 ( -1.602 2.775 3.498) 4.744 2.760 ( -1.824 3.160 0.958) 3.772 3.175 ( -5.613 9.722 12.605) 16.879 3.512 ( 1.134 -1.964 -0.374) 2.299 3.573 ( 1.157 -2.003 -2.711) 3.564 3.758 ( -1.166 2.020 3.152) 3.921 3.990 ( 1.300 -2.251 -4.499) 5.196 4.063 ( -0.936 1.622 -11.789) 11.937 4.577 ( 1.459 -2.528 -0.398) 2.946 4.608 ( 3.322 -5.754 4.687) 8.131 4.855 ( -3.997 6.923 3.255) 8.632 5.185 ( 1.428 -2.474 1.886) 3.423 5.225 ( 1.716 -2.972 -1.976) 3.961 5.324 ( 0.660 -1.144 -2.758) 3.058 5.807 ( -0.377 0.652 1.987) 2.125 5.967 ( 1.159 -2.008 -2.882) 3.699 6.382 ( 0.042 -0.072 6.879) 6.880 6.685 ( 0.734 -1.272 1.010) 1.782 6.787 ( -0.351 0.609 -0.557) 0.897 6.893 ( 0.913 -1.582 -5.144) 5.459 12.909 ( -0.102 0.176 0.505) 0.544 12.993 ( 0.224 -0.388 -1.433) 1.501 ======================= Grid point 210 (35/63) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 9.284 16.080 10.747) 21.454 1.820 ( 12.583 21.794 2.775) 25.318 2.262 ( 7.919 13.716 -5.902) 16.902 2.330 ( 2.481 4.298 -3.217) 5.914 2.937 ( 8.571 14.845 1.511) 17.208 3.400 ( 15.637 27.084 7.294) 32.113 3.415 ( 11.653 20.183 0.210) 23.307 3.636 ( 3.642 6.308 -5.267) 8.988 3.796 ( -0.755 -1.308 7.183) 7.340 4.002 ( -1.154 -1.999 -9.169) 9.455 4.396 ( -2.349 -4.068 -6.770) 8.240 4.437 ( -4.842 -8.386 6.471) 11.646 4.612 ( -3.669 -6.355 0.004) 7.338 4.885 ( -3.118 -5.401 -2.797) 6.834 5.074 ( -0.864 -1.497 7.293) 7.495 5.198 ( 4.660 8.072 3.830) 10.076 5.514 ( 0.063 0.109 -3.342) 3.344 5.585 ( 4.480 7.759 -3.045) 9.463 6.763 ( 0.201 0.348 2.110) 2.148 6.788 ( 0.226 0.392 0.683) 0.819 7.048 ( -0.714 -1.237 0.697) 1.590 7.447 ( -6.039 -10.461 -9.209) 15.189 12.895 ( 0.069 0.119 1.249) 1.257 13.070 ( -0.973 -1.685 -2.798) 3.409 ======================= Grid point 211 (36/63) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 11.436 13.530 7.970) 19.426 2.219 ( 7.524 22.716 0.622) 23.938 2.433 ( 3.179 7.786 0.025) 8.410 2.548 ( 6.595 15.491 -4.541) 17.438 3.178 ( 2.902 14.271 4.456) 15.229 3.639 ( -1.634 -2.038 1.845) 3.199 3.762 ( 3.491 6.388 -2.928) 7.846 3.774 ( 11.651 7.106 -7.019) 15.346 3.903 ( -4.397 -5.171 -2.294) 7.165 4.108 ( 20.424 19.513 2.988) 28.404 4.263 ( -4.732 -4.614 -4.690) 8.104 4.329 ( 0.764 -5.772 8.771) 10.528 4.550 ( 0.331 1.677 -1.413) 2.218 4.793 ( 0.004 -7.030 -2.387) 7.424 5.033 ( -4.530 4.490 5.336) 8.316 5.378 ( 3.838 3.941 -1.450) 5.689 5.511 ( 2.810 1.438 0.522) 3.199 5.750 ( 5.675 5.587 -3.144) 8.561 6.755 ( -1.248 -0.747 2.782) 3.139 6.783 ( -0.936 -1.368 1.429) 2.189 6.954 ( -7.431 -2.392 -0.408) 7.818 7.221 ( -5.125 -14.034 -5.672) 15.981 12.899 ( 0.166 0.266 0.945) 0.996 13.036 ( -1.066 -1.551 -2.211) 2.903 ======================= Grid point 212 (37/63) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 10.459 10.746 5.298) 15.904 2.511 ( 3.053 15.600 -0.710) 15.912 2.589 ( 2.067 15.251 2.251) 15.554 2.775 ( 0.185 17.197 -4.852) 17.870 3.329 ( -2.360 15.272 6.439) 16.741 3.554 ( -2.745 -4.849 1.324) 5.728 3.711 ( -5.609 -9.159 -2.595) 11.049 3.838 ( -1.320 2.577 -1.103) 3.099 3.965 ( 3.549 1.348 -7.301) 8.229 4.115 ( -3.062 -4.271 -6.242) 8.159 4.342 ( 7.187 -3.855 5.950) 10.096 4.558 ( 4.096 0.245 0.965) 4.216 4.746 ( 18.446 13.005 1.859) 22.646 4.822 ( 10.346 1.288 -1.438) 10.525 5.013 ( -4.369 6.873 3.844) 9.006 5.351 ( -3.101 -3.066 -3.047) 5.320 5.672 ( 7.869 4.236 1.178) 9.014 5.872 ( 3.596 2.089 -3.249) 5.277 6.632 ( -9.344 -7.005 4.832) 12.639 6.731 ( -2.055 -2.848 1.456) 3.802 6.835 ( -3.595 0.575 -0.799) 3.727 7.009 ( -4.078 -11.498 -4.139) 12.883 12.906 ( 0.201 0.407 0.625) 0.772 13.005 ( -0.819 -1.328 -1.654) 2.274 ======================= Grid point 213 (38/63) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( 3.699 7.193 2.561) 8.484 2.641 ( -0.382 7.027 1.492) 7.194 2.758 ( -6.568 21.922 -0.296) 22.887 2.890 ( -4.103 13.173 -2.901) 14.099 3.404 ( -5.765 13.920 6.991) 16.610 3.472 ( -0.476 -4.768 0.407) 4.809 3.542 ( -2.986 -6.355 -1.901) 7.274 3.831 ( -2.952 4.628 1.254) 5.630 3.952 ( -0.470 -3.128 -3.076) 4.412 4.088 ( -0.024 0.467 -10.112) 10.123 4.448 ( 8.033 -3.766 2.219) 9.146 4.529 ( 0.470 -6.952 0.824) 7.016 4.997 ( -3.524 7.109 1.811) 8.138 5.066 ( 10.422 1.961 0.853) 10.639 5.124 ( 8.664 2.470 -0.095) 9.010 5.281 ( 0.701 -3.707 -0.578) 3.816 5.805 ( 2.922 2.485 -0.760) 3.911 5.913 ( 1.697 -2.371 -3.467) 4.530 6.418 ( -5.986 -3.852 6.199) 9.439 6.647 ( -0.901 -6.516 1.021) 6.657 6.804 ( -1.099 0.374 -0.067) 1.163 6.886 ( -1.716 -2.466 -2.957) 4.216 12.913 ( 0.003 0.451 0.377) 0.588 12.985 ( -0.116 -0.973 -1.277) 1.610 ======================= Grid point 224 (39/63) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( 7.998 13.853 6.518) 17.273 2.540 ( 5.158 8.933 0.175) 10.317 2.683 ( 10.031 17.375 2.178) 20.181 2.881 ( 9.476 16.413 -3.743) 19.318 3.450 ( 6.275 10.869 1.560) 12.647 3.559 ( -2.210 -3.828 1.141) 4.565 3.699 ( -5.577 -9.660 -3.332) 11.642 3.835 ( 1.944 3.368 -7.524) 8.470 3.961 ( 2.910 5.039 -0.239) 5.824 4.116 ( -4.184 -7.246 -3.736) 9.163 4.250 ( -0.807 -1.398 8.052) 8.213 4.503 ( 5.689 9.853 0.681) 11.397 4.686 ( 5.936 10.282 -0.623) 11.889 4.702 ( 2.826 4.894 -0.269) 5.658 5.099 ( 1.343 2.326 2.869) 3.930 5.365 ( -2.823 -4.889 -2.687) 6.252 5.611 ( 4.564 7.905 1.511) 9.253 5.851 ( 2.176 3.769 -3.672) 5.695 6.686 ( -3.843 -6.657 3.792) 8.571 6.728 ( -3.091 -5.354 2.149) 6.545 6.903 ( -1.381 -2.393 -1.781) 3.287 6.954 ( -5.962 -10.326 -2.802) 12.249 12.906 ( 0.255 0.441 0.620) 0.803 13.005 ( -0.865 -1.498 -1.659) 2.397 ======================= Grid point 225 (40/63) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( 6.665 10.618 4.896) 13.459 2.692 ( 2.802 7.713 1.793) 8.400 2.980 ( 3.835 16.652 0.880) 17.111 3.140 ( -1.505 18.899 -3.678) 19.313 3.436 ( -2.060 -6.010 0.543) 6.376 3.501 ( -4.708 -9.240 -0.181) 10.372 3.657 ( -1.332 14.154 -0.044) 14.216 3.892 ( 1.093 2.924 -3.729) 4.863 3.977 ( -3.964 -1.153 -0.241) 4.136 4.060 ( 2.818 0.157 -5.748) 6.404 4.275 ( 5.811 -2.972 4.088) 7.702 4.452 ( -1.739 -8.785 -0.548) 8.972 4.923 ( 9.424 7.198 0.501) 11.869 4.985 ( 10.172 9.700 -0.294) 14.059 5.133 ( -1.509 4.789 1.838) 5.347 5.248 ( -2.768 -6.471 0.214) 7.042 5.757 ( 4.764 3.684 -1.637) 6.241 5.884 ( -0.059 -0.913 -4.549) 4.641 6.495 ( -8.164 -6.173 4.706) 11.265 6.587 ( -2.072 -10.297 2.432) 10.782 6.829 ( -2.134 -1.536 -0.029) 2.629 6.887 ( -0.175 -0.754 -1.531) 1.716 12.916 ( 0.237 0.637 0.273) 0.732 12.979 ( -0.547 -1.296 -1.157) 1.822 ======================= Grid point 226 (41/63) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.733 ( -2.786 4.825 3.850) 6.772 2.759 ( -2.975 5.153 2.449) 6.435 3.112 ( -5.093 8.821 0.170) 10.187 3.205 ( -11.012 19.074 -3.179) 22.253 3.380 ( 2.068 -3.581 0.921) 4.237 3.397 ( 3.136 -5.432 -0.363) 6.283 3.717 ( -8.379 14.513 -0.322) 16.762 3.905 ( 0.518 -0.898 -0.206) 1.057 3.958 ( -4.076 7.061 0.003) 8.153 4.079 ( 1.032 -1.787 -7.724) 7.995 4.339 ( 4.577 -7.928 1.231) 9.237 4.371 ( 4.471 -7.744 -0.313) 8.948 5.087 ( 0.262 -0.454 2.478) 2.533 5.097 ( 1.171 -2.028 -1.488) 2.775 5.130 ( -3.130 5.420 0.154) 6.261 5.205 ( 2.334 -4.042 2.378) 5.238 5.836 ( -0.076 0.131 -4.413) 4.416 5.850 ( 1.572 -2.724 -4.571) 5.548 6.381 ( -0.052 0.091 6.189) 6.190 6.507 ( 3.521 -6.098 2.884) 7.609 6.805 ( 0.014 -0.025 0.669) 0.670 6.883 ( -0.406 0.704 -1.335) 1.563 12.923 ( -0.328 0.567 0.075) 0.659 12.966 ( 0.501 -0.868 -0.904) 1.350 ======================= Grid point 239 (42/63) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( 3.787 6.560 3.996) 8.564 2.819 ( 2.167 3.754 2.555) 5.032 3.201 ( 3.272 5.667 1.794) 6.785 3.322 ( -2.231 -3.864 -0.403) 4.480 3.332 ( -3.277 -5.675 0.155) 6.555 3.451 ( 5.180 8.973 -4.608) 11.339 3.894 ( 3.556 6.160 0.376) 7.123 3.949 ( 1.054 1.826 -1.446) 2.557 3.985 ( 3.155 5.464 -4.858) 7.963 4.087 ( 0.436 0.755 -2.982) 3.107 4.215 ( -1.739 -3.013 1.451) 3.769 4.259 ( -5.069 -8.780 -0.116) 10.139 5.051 ( 2.689 4.658 0.685) 5.422 5.118 ( 1.696 2.937 1.193) 3.595 5.133 ( -2.032 -3.520 2.898) 4.992 5.193 ( 0.728 1.260 -0.439) 1.520 5.807 ( 0.888 1.538 -5.057) 5.360 5.845 ( -1.361 -2.357 -6.202) 6.773 6.404 ( -1.683 -2.914 5.517) 6.462 6.428 ( -2.289 -3.964 5.006) 6.783 6.805 ( -0.384 -0.664 0.978) 1.243 6.891 ( 0.182 0.316 -1.030) 1.093 12.931 ( 0.456 0.790 -0.130) 0.922 12.955 ( -0.595 -1.030 -0.674) 1.367 ======================= Grid point 362 (43/63) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 0.000 0.000 22.843) 22.843 0.970 ( 0.000 0.000 22.843) 22.843 1.398 ( 0.000 0.000 -20.043) 20.043 1.398 ( 0.000 0.000 -20.043) 20.043 1.793 ( 0.000 0.000 40.679) 40.679 2.521 ( 0.000 0.000 -31.668) 31.668 3.064 ( 0.000 -0.000 18.763) 18.763 3.064 ( 0.000 0.000 18.763) 18.763 3.450 ( 0.000 0.000 -19.579) 19.579 3.450 ( 0.000 -0.000 -19.579) 19.579 5.072 ( 0.000 -0.000 -0.031) 0.031 5.080 ( 0.000 -0.000 -0.941) 0.941 5.109 ( 0.000 0.000 9.493) 9.493 5.109 ( -0.000 -0.000 9.493) 9.493 5.266 ( -0.000 0.000 -6.140) 6.140 5.266 ( 0.000 -0.000 -6.140) 6.140 5.393 ( 0.000 -0.000 5.540) 5.540 5.493 ( 0.000 -0.000 -4.358) 4.358 6.718 ( 0.000 0.000 0.503) 0.503 6.718 ( 0.000 0.000 0.503) 0.503 6.728 ( 0.000 0.000 -0.468) 0.468 6.728 ( 0.000 -0.000 -0.468) 0.468 12.961 ( -0.000 -0.000 4.224) 4.224 13.061 ( 0.000 0.000 -5.418) 5.418 ======================= Grid point 363 (44/63) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 7.560 4.365 19.777) 21.618 1.208 ( 16.752 9.672 18.378) 26.682 1.448 ( 4.230 2.442 -18.645) 19.275 1.573 ( 13.421 7.749 -18.160) 23.874 1.915 ( 11.440 6.605 34.874) 37.292 2.534 ( 2.772 1.600 -24.598) 24.805 3.081 ( 1.417 0.818 18.932) 19.002 3.191 ( 9.777 5.644 14.266) 18.192 3.470 ( 1.659 0.958 -19.750) 19.843 3.537 ( 6.878 3.971 -18.453) 20.090 4.880 ( -10.605 -6.123 13.325) 18.097 5.036 ( -3.359 -1.939 -3.455) 5.194 5.095 ( -1.168 -0.674 9.908) 10.000 5.166 ( -1.979 -1.142 1.369) 2.664 5.199 ( -10.044 -5.799 -0.475) 11.607 5.259 ( -0.516 -0.298 -6.522) 6.549 5.333 ( -1.763 -1.018 0.277) 2.055 5.357 ( -2.879 -1.662 -1.328) 3.580 6.724 ( 0.584 0.337 0.977) 1.187 6.743 ( 1.113 0.643 -0.940) 1.592 6.841 ( 8.747 5.050 4.084) 10.895 6.980 ( 15.510 8.954 -11.197) 21.121 12.957 ( -0.318 -0.184 4.061) 4.078 13.053 ( -0.610 -0.352 -5.241) 5.288 ======================= Grid point 364 (45/63) ======================= q-point: ( 0.15 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 11.896 6.868 13.856) 19.510 1.576 ( 14.126 8.156 17.380) 23.835 1.587 ( 7.749 4.474 -15.350) 17.768 1.898 ( 12.641 7.298 -15.490) 21.284 2.354 ( 26.004 15.013 19.660) 35.890 2.733 ( 15.691 9.059 -14.701) 23.332 3.128 ( 2.656 1.534 19.213) 19.456 3.454 ( 11.981 6.917 9.944) 17.037 3.522 ( 2.757 1.592 -20.016) 20.267 3.719 ( 7.699 4.445 -14.098) 16.667 4.648 ( -9.295 -5.366 15.263) 18.659 4.871 ( -13.229 -7.638 -5.250) 16.153 4.967 ( -5.475 -3.161 1.713) 6.550 5.037 ( -6.212 -3.587 -3.690) 8.067 5.061 ( -1.656 -0.956 10.912) 11.078 5.244 ( -0.744 -0.430 -7.420) 7.469 5.327 ( 2.094 1.209 4.847) 5.416 5.416 ( 3.998 2.308 -4.170) 6.220 6.742 ( 0.866 0.500 1.398) 1.719 6.770 ( 1.060 0.612 -1.358) 1.828 7.029 ( 6.324 3.651 7.749) 10.648 7.257 ( 7.405 4.275 -15.634) 17.820 12.948 ( -0.430 -0.248 3.644) 3.678 13.035 ( -0.914 -0.528 -4.790) 4.905 ======================= Grid point 365 (46/63) ======================= q-point: ( 0.23 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 13.075 7.549 8.739) 17.444 1.792 ( 9.702 5.602 -11.829) 16.292 1.880 ( 12.966 7.486 14.243) 20.665 2.135 ( 8.785 5.072 -11.287) 15.175 3.020 ( 29.772 17.189 9.333) 35.623 3.199 ( 3.443 1.988 19.158) 19.566 3.225 ( 24.936 14.397 -9.116) 30.202 3.590 ( 3.006 1.736 -19.846) 20.147 3.700 ( 8.512 4.915 6.458) 11.761 3.850 ( 3.649 2.107 -6.104) 7.417 4.436 ( -9.211 -5.318 8.157) 13.404 4.582 ( -10.583 -6.110 -4.464) 13.010 4.842 ( -5.101 -2.945 3.256) 6.730 4.938 ( -3.176 -1.834 -5.238) 6.394 5.024 ( -1.451 -0.838 11.962) 12.079 5.227 ( -0.721 -0.416 -8.343) 8.385 5.414 ( 5.696 3.289 5.852) 8.804 5.525 ( 5.539 3.198 -5.128) 8.198 6.757 ( 0.374 0.216 1.455) 1.518 6.787 ( 0.311 0.180 -1.400) 1.445 7.102 ( -0.199 -0.115 8.675) 8.678 7.323 ( -1.194 -0.689 -13.202) 13.274 12.939 ( -0.367 -0.212 3.078) 3.107 13.013 ( -0.987 -0.570 -4.111) 4.266 ======================= Grid point 366 (47/63) ======================= q-point: ( 0.31 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 11.801 6.813 5.165) 14.572 2.016 ( 9.403 5.429 -9.021) 14.116 2.181 ( 13.036 7.527 9.101) 17.591 2.331 ( 8.502 4.908 -5.906) 11.457 3.280 ( 3.465 2.001 18.528) 18.955 3.591 ( 14.938 8.624 4.514) 17.830 3.655 ( 2.472 1.427 -18.897) 19.112 3.715 ( 9.830 5.675 -6.927) 13.297 3.823 ( 4.731 2.731 5.789) 7.959 3.940 ( 5.135 2.965 -5.295) 7.950 4.307 ( 3.304 1.907 6.805) 7.801 4.438 ( 0.392 0.226 -5.136) 5.156 4.749 ( -2.677 -1.546 5.339) 6.169 4.867 ( -2.855 -1.649 -5.661) 6.551 4.996 ( -0.942 -0.544 12.579) 12.626 5.212 ( -0.610 -0.352 -8.952) 8.980 5.580 ( 8.025 4.633 4.233) 10.188 5.669 ( 6.777 3.913 -4.425) 8.990 6.757 ( -0.419 -0.242 1.415) 1.496 6.785 ( -0.425 -0.245 -1.311) 1.400 7.021 ( -6.647 -3.837 8.914) 11.762 7.222 ( -7.180 -4.145 -10.770) 13.591 12.932 ( -0.246 -0.142 2.441) 2.457 12.991 ( -0.904 -0.522 -3.294) 3.455 ======================= Grid point 367 (48/63) ======================= q-point: ( 0.38 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 8.411 4.856 2.740) 10.091 2.206 ( 6.723 3.882 -6.962) 10.427 2.463 ( 10.768 6.217 4.769) 13.318 2.526 ( 8.419 4.861 -1.577) 9.849 3.352 ( 2.567 1.482 17.552) 17.800 3.635 ( -4.634 -2.675 2.895) 6.084 3.701 ( 1.499 0.865 -17.423) 17.509 3.713 ( -5.855 -3.381 -4.460) 8.099 3.863 ( -0.964 -0.556 5.423) 5.536 3.981 ( -1.181 -0.682 -6.404) 6.548 4.582 ( 5.781 3.338 2.445) 7.109 4.628 ( 8.648 4.993 -1.810) 10.148 4.808 ( 13.794 7.964 2.968) 16.202 4.878 ( 8.601 4.966 -3.706) 10.600 4.980 ( -0.455 -0.263 12.638) 12.649 5.199 ( -0.445 -0.257 -9.192) 9.206 5.750 ( 6.297 3.635 3.395) 8.025 5.821 ( 5.973 3.449 -3.527) 7.747 6.742 ( -0.779 -0.450 1.535) 1.779 6.771 ( -0.652 -0.377 -1.352) 1.548 6.816 ( -10.499 -6.062 9.361) 15.316 7.011 ( -10.545 -6.088 -9.747) 15.597 12.928 ( -0.123 -0.071 1.835) 1.841 12.972 ( -0.667 -0.385 -2.523) 2.638 ======================= Grid point 368 (49/63) ======================= q-point: ( 0.46 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 3.137 1.811 1.260) 3.836 2.313 ( 2.377 1.373 -5.643) 6.275 2.633 ( 3.789 2.187 4.774) 6.475 2.704 ( 5.367 3.099 -1.808) 6.455 3.393 ( 0.941 0.543 16.822) 16.857 3.535 ( -2.764 -1.596 0.397) 3.216 3.565 ( -4.813 -2.779 -2.581) 6.128 3.723 ( 0.481 0.278 -16.281) 16.290 3.840 ( -0.647 -0.374 5.483) 5.534 3.950 ( -0.892 -0.515 -5.194) 5.295 4.607 ( -0.176 -0.102 1.412) 1.427 4.659 ( -0.737 -0.425 -3.664) 3.762 4.974 ( -0.122 -0.071 12.457) 12.457 5.174 ( 10.540 6.085 0.500) 12.181 5.182 ( 10.467 6.043 -0.248) 12.089 5.192 ( -0.171 -0.099 -9.220) 9.222 5.856 ( 2.653 1.532 3.496) 4.648 5.920 ( 2.259 1.304 -2.968) 3.951 6.595 ( -6.696 -3.866 9.653) 12.368 6.727 ( -0.377 -0.218 1.695) 1.750 6.759 ( -0.306 -0.177 -1.446) 1.489 6.791 ( -6.641 -3.834 -9.568) 12.262 12.926 ( -0.029 -0.017 1.429) 1.430 12.961 ( -0.257 -0.148 -2.024) 2.046 ======================= Grid point 376 (50/63) ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 7.500 12.991 15.047) 21.247 1.452 ( 7.049 12.208 11.565) 18.234 1.590 ( 6.772 11.729 -10.616) 17.208 1.805 ( 7.825 13.553 -15.828) 22.259 2.187 ( 12.001 20.786 24.141) 34.042 2.639 ( 5.997 10.387 -17.341) 21.085 3.138 ( 2.748 4.760 18.666) 19.459 3.346 ( 5.074 8.788 9.520) 13.914 3.538 ( 3.321 5.753 -17.898) 19.091 3.656 ( 4.227 7.322 -15.895) 18.004 4.703 ( -5.786 -10.022 16.165) 19.880 4.937 ( -5.135 -8.894 -6.529) 12.170 4.980 ( -6.051 -10.481 5.492) 13.290 5.071 ( -4.317 -7.477 -3.416) 9.285 5.129 ( 0.643 1.113 7.671) 7.778 5.257 ( 0.097 0.169 -1.704) 1.715 5.316 ( 0.353 0.611 -0.674) 0.976 5.368 ( 1.203 2.083 -3.608) 4.336 6.751 ( 0.837 1.450 0.390) 1.719 6.753 ( 0.687 1.189 0.322) 1.411 6.990 ( 4.473 7.748 6.179) 10.873 7.197 ( 5.530 9.579 -15.356) 18.925 12.951 ( -0.244 -0.422 3.774) 3.805 13.041 ( -0.497 -0.862 -4.934) 5.033 ======================= Grid point 377 (51/63) ======================= q-point: ( 0.15 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 8.479 16.712 9.635) 21.072 1.699 ( 9.593 9.604 2.095) 13.735 1.845 ( 6.137 15.099 1.152) 16.339 2.056 ( 8.094 8.398 -12.020) 16.749 2.700 ( 22.360 17.937 12.552) 31.293 2.973 ( 17.532 14.209 -11.858) 25.493 3.261 ( 1.940 12.427 17.255) 21.353 3.529 ( 8.506 4.604 0.533) 9.687 3.669 ( 2.485 8.734 -9.704) 13.290 3.795 ( 5.004 2.850 -9.750) 11.324 4.509 ( -6.568 -7.902 9.984) 14.327 4.669 ( -9.365 -11.537 -4.040) 15.399 4.835 ( -3.010 -7.839 4.432) 9.495 4.930 ( -3.046 -6.493 -4.410) 8.419 5.138 ( -4.643 6.122 7.823) 10.965 5.265 ( 0.348 0.510 -1.612) 1.726 5.355 ( 2.267 3.503 1.011) 4.293 5.443 ( 6.006 0.663 -5.053) 7.877 6.769 ( -0.226 1.869 1.254) 2.262 6.786 ( 0.916 1.011 -0.386) 1.418 7.098 ( 1.467 2.255 7.052) 7.548 7.306 ( 1.503 -0.154 -13.721) 13.804 12.942 ( -0.303 -0.352 3.289) 3.321 13.021 ( -0.743 -0.866 -4.372) 4.518 ======================= Grid point 378 (52/63) ======================= q-point: ( 0.23 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 7.144 18.209 5.774) 20.394 1.969 ( 8.765 11.955 -2.273) 14.998 2.102 ( 6.965 14.052 4.705) 16.374 2.262 ( 6.907 7.702 -7.517) 12.788 3.165 ( 14.282 4.647 12.615) 19.614 3.427 ( 18.931 5.349 -12.928) 23.540 3.505 ( 8.316 19.432 9.995) 23.380 3.741 ( 3.676 12.389 -12.146) 17.735 3.770 ( 4.820 1.913 5.468) 7.536 3.883 ( 4.398 2.158 -3.585) 6.070 4.324 ( -5.478 -5.070 5.606) 9.335 4.451 ( -4.269 -5.942 -5.297) 9.033 4.717 ( -1.011 -7.898 6.365) 10.194 4.840 ( -0.238 -6.455 -5.382) 8.408 5.097 ( -5.891 4.942 9.200) 11.990 5.261 ( -2.654 2.640 -6.552) 7.546 5.481 ( 7.606 3.782 4.354) 9.545 5.581 ( 7.439 2.998 -5.009) 9.456 6.776 ( -0.915 1.449 1.485) 2.268 6.800 ( -0.508 1.016 -0.729) 1.350 7.073 ( -3.826 -3.163 7.162) 8.714 7.256 ( -3.163 -6.132 -10.696) 12.728 12.934 ( -0.245 -0.240 2.685) 2.707 12.999 ( -0.791 -0.795 -3.610) 3.781 ======================= Grid point 379 (53/63) ======================= q-point: ( 0.31 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 3.882 17.874 3.223) 18.572 2.218 ( 4.478 13.900 -4.738) 15.352 2.366 ( 8.870 10.959 4.926) 14.935 2.455 ( 6.713 7.606 -3.250) 10.653 3.344 ( 3.574 5.236 15.285) 16.547 3.651 ( 5.098 0.640 -12.634) 13.639 3.678 ( -1.072 -1.077 0.638) 1.648 3.754 ( -2.444 -2.068 -4.006) 5.128 3.881 ( -0.192 2.259 4.429) 4.976 4.001 ( -1.118 1.824 -7.340) 7.646 4.426 ( 15.440 8.187 3.830) 17.891 4.492 ( 9.910 4.840 -1.728) 11.164 4.679 ( 5.761 -2.565 5.734) 8.523 4.796 ( 2.687 -4.026 -5.332) 7.201 5.049 ( -4.493 3.954 10.130) 11.766 5.235 ( -2.676 1.877 -8.167) 8.797 5.659 ( 7.997 3.345 3.760) 9.449 5.741 ( 6.905 3.323 -4.154) 8.717 6.766 ( -1.594 0.908 1.491) 2.364 6.792 ( -1.355 0.851 -0.906) 1.839 6.912 ( -8.328 -7.032 7.913) 13.470 7.089 ( -7.007 -8.906 -9.182) 14.585 12.929 ( -0.149 -0.131 2.047) 2.056 12.979 ( -0.672 -0.669 -2.793) 2.950 ======================= Grid point 380 (54/63) ======================= q-point: ( 0.38 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( -0.949 15.894 1.294) 15.974 2.384 ( -1.111 13.182 -4.527) 13.982 2.593 ( 5.758 6.774 3.948) 9.728 2.645 ( 6.523 7.162 -1.067) 9.746 3.426 ( -0.329 6.009 15.036) 16.195 3.569 ( -4.148 -3.811 1.685) 5.879 3.620 ( -5.959 -5.496 -3.332) 8.765 3.732 ( 1.107 2.418 -14.705) 14.944 3.859 ( -2.108 0.308 4.224) 4.730 3.960 ( -1.745 -1.299 -5.465) 5.882 4.567 ( 3.188 -3.204 2.891) 5.365 4.628 ( 1.768 -3.533 -2.651) 4.758 4.969 ( 11.793 5.161 2.879) 13.191 4.997 ( 14.847 5.308 -0.761) 15.786 5.044 ( 3.885 7.025 7.665) 11.100 5.215 ( -1.228 1.401 -7.833) 8.051 5.801 ( 5.225 1.411 3.071) 6.222 5.866 ( 4.725 0.744 -3.337) 5.833 6.678 ( -8.876 -7.182 8.299) 14.116 6.739 ( -1.949 -0.966 1.321) 2.546 6.777 ( -1.287 0.895 -0.695) 1.715 6.870 ( -7.465 -6.684 -8.393) 13.070 12.926 ( -0.057 -0.034 1.503) 1.505 12.964 ( -0.369 -0.475 -2.121) 2.205 ======================= Grid point 381 (55/63) ======================= q-point: ( 0.46 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( -7.353 12.735 0.279) 14.708 2.439 ( -6.061 10.498 -3.878) 12.728 2.679 ( -1.467 2.540 4.978) 5.778 2.756 ( -1.315 2.277 -2.090) 3.359 3.453 ( -3.021 5.232 14.870) 16.051 3.507 ( 0.735 -1.273 0.025) 1.470 3.523 ( 0.754 -1.307 -1.795) 2.345 3.753 ( -1.422 2.463 -14.951) 15.219 3.840 ( -0.345 0.598 4.824) 4.873 3.937 ( 0.320 -0.554 -4.658) 4.702 4.579 ( 1.538 -2.664 0.834) 3.187 4.612 ( 2.289 -3.965 -2.076) 5.027 5.004 ( -1.519 2.631 9.419) 9.896 5.163 ( 1.368 -2.370 -5.433) 6.083 5.217 ( 1.026 -1.777 1.288) 2.422 5.252 ( -0.230 0.398 -3.066) 3.100 5.856 ( 0.889 -1.539 2.701) 3.233 5.910 ( 1.310 -2.270 -2.746) 3.796 6.544 ( 0.552 -0.956 8.734) 8.803 6.686 ( 1.679 -2.908 -3.076) 4.554 6.771 ( -0.731 1.265 -0.902) 1.717 6.779 ( -1.097 1.900 -3.867) 4.446 12.926 ( -0.010 0.017 1.271) 1.271 12.958 ( 0.114 -0.197 -1.843) 1.857 ======================= Grid point 391 (56/63) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 10.723 18.573 5.031) 22.028 1.941 ( 8.056 13.953 5.430) 17.002 2.153 ( 8.740 15.138 -1.854) 17.578 2.236 ( 5.640 9.769 -6.070) 12.810 3.034 ( 8.909 15.430 8.725) 19.839 3.264 ( 8.193 14.191 -12.762) 20.770 3.589 ( 9.648 16.712 10.771) 22.099 3.677 ( 5.773 9.999 7.420) 13.724 3.811 ( 2.869 4.970 -9.928) 11.467 3.837 ( 1.897 3.285 -4.745) 6.075 4.354 ( -4.226 -7.320 3.639) 9.202 4.455 ( -4.885 -8.461 -4.138) 10.610 4.681 ( -4.223 -7.314 6.183) 10.466 4.801 ( -3.451 -5.978 -5.409) 8.769 5.219 ( -0.968 -1.676 6.415) 6.701 5.277 ( 2.277 3.944 2.123) 5.025 5.447 ( 1.829 3.167 -1.615) 3.998 5.500 ( 4.383 7.591 -4.986) 10.084 6.803 ( 0.595 1.031 1.215) 1.701 6.805 ( 0.514 0.891 0.708) 1.249 7.094 ( -1.739 -3.012 4.662) 5.816 7.243 ( -3.443 -5.963 -9.866) 12.031 12.935 ( -0.182 -0.316 2.768) 2.792 13.002 ( -0.577 -0.999 -3.718) 3.893 ======================= Grid point 392 (57/63) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( 8.827 13.371 5.503) 16.941 2.247 ( 6.871 19.146 1.783) 20.419 2.418 ( 3.902 15.711 -0.645) 16.202 2.458 ( 6.207 13.974 -3.847) 15.767 3.305 ( 8.021 9.130 8.492) 14.826 3.518 ( 9.905 4.851 -12.493) 16.665 3.698 ( -2.263 -2.073 3.764) 4.857 3.765 ( -1.450 -1.907 -2.177) 3.237 3.920 ( 1.038 6.053 4.102) 7.385 4.042 ( 2.915 7.308 -7.154) 10.634 4.300 ( 6.992 6.491 6.324) 11.446 4.411 ( 4.144 3.097 -3.035) 5.998 4.573 ( 0.836 -5.088 6.127) 8.008 4.707 ( 0.250 -6.406 -6.013) 8.790 5.166 ( -4.096 1.822 7.290) 8.558 5.302 ( -2.127 0.959 -5.865) 6.313 5.564 ( 6.513 4.598 4.447) 9.129 5.665 ( 6.082 5.169 -5.153) 9.501 6.803 ( -1.322 0.944 1.817) 2.437 6.818 ( -0.215 0.602 0.954) 1.148 6.972 ( -6.559 -6.818 3.277) 10.013 7.085 ( -4.626 -10.581 -7.144) 13.579 12.930 ( -0.135 -0.184 2.148) 2.160 12.982 ( -0.603 -0.874 -2.928) 3.115 ======================= Grid point 393 (58/63) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 5.802 12.299 3.525) 14.048 2.512 ( 3.614 15.562 0.327) 15.980 2.628 ( 1.794 16.262 1.886) 16.469 2.682 ( 1.200 17.282 -3.828) 17.741 3.487 ( 2.741 8.448 9.167) 12.764 3.593 ( -3.958 -5.526 2.698) 7.313 3.645 ( -3.249 -6.766 -4.123) 8.563 3.704 ( 4.352 2.511 -9.934) 11.132 3.926 ( -3.523 2.390 2.250) 4.815 4.000 ( -4.035 -1.127 -4.919) 6.461 4.459 ( 3.567 -4.043 5.564) 7.747 4.545 ( 3.201 -2.582 -2.575) 4.852 4.769 ( 16.525 9.858 0.723) 19.256 4.790 ( 13.456 5.289 -1.451) 14.531 5.127 ( -3.387 3.716 6.901) 8.538 5.260 ( -2.682 0.147 -5.950) 6.528 5.715 ( 6.212 2.288 3.186) 7.347 5.793 ( 4.503 1.530 -4.296) 6.409 6.750 ( -8.374 -8.727 6.056) 13.526 6.767 ( -3.020 -2.495 1.848) 4.331 6.815 ( -1.717 1.286 -0.701) 2.257 6.900 ( -4.449 -7.976 -6.444) 11.177 12.927 ( -0.058 -0.051 1.518) 1.520 12.965 ( -0.447 -0.712 -2.154) 2.312 ======================= Grid point 394 (59/63) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.648 ( -1.634 11.873 1.341) 12.060 2.666 ( -2.057 11.531 0.022) 11.713 2.775 ( -4.150 15.582 2.571) 16.329 2.836 ( -1.731 13.090 -2.800) 13.497 3.482 ( -1.188 -4.759 0.702) 4.955 3.504 ( -2.542 -6.001 -1.491) 6.685 3.577 ( -2.452 8.353 10.001) 13.259 3.791 ( 1.325 3.259 -10.236) 10.824 3.884 ( -3.489 2.304 1.692) 4.511 3.944 ( -1.675 0.107 -3.998) 4.336 4.485 ( 4.776 -5.081 1.868) 7.219 4.521 ( 1.802 -6.919 -1.487) 7.303 5.044 ( 3.026 3.336 2.006) 4.930 5.067 ( 9.097 1.941 -0.583) 9.320 5.157 ( 3.411 2.741 3.529) 5.622 5.238 ( 0.954 0.554 -3.682) 3.844 5.804 ( 3.166 -1.090 1.002) 3.495 5.845 ( 2.556 -2.775 -2.941) 4.783 6.553 ( -4.504 -4.773 6.582) 9.294 6.646 ( -2.329 -6.576 -2.055) 7.273 6.802 ( -1.219 1.289 0.086) 1.776 6.823 ( -1.806 0.953 -2.493) 3.223 12.927 ( -0.022 0.051 1.055) 1.056 12.954 ( -0.068 -0.491 -1.610) 1.685 ======================= Grid point 405 (60/63) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 7.037 12.188 5.671) 15.173 2.541 ( 6.344 10.988 -0.688) 12.707 2.733 ( 9.451 16.370 2.728) 19.098 2.798 ( 9.641 16.699 -3.993) 19.691 3.500 ( 5.151 8.922 3.885) 11.010 3.600 ( -3.284 -5.688 2.954) 7.202 3.607 ( 0.208 0.360 -5.927) 5.941 3.684 ( -0.868 -1.504 -6.066) 6.310 3.983 ( 0.539 0.934 2.032) 2.300 4.039 ( -1.922 -3.329 -3.541) 5.226 4.406 ( -2.004 -3.471 7.008) 8.073 4.500 ( 0.426 0.738 -1.913) 2.094 4.671 ( 7.400 12.816 -0.566) 14.810 4.678 ( 6.428 11.134 -1.440) 12.937 5.183 ( 0.188 0.326 5.248) 5.261 5.288 ( -1.218 -2.109 -4.863) 5.439 5.665 ( 2.932 5.078 3.885) 7.034 5.758 ( 2.070 3.585 -5.136) 6.596 6.778 ( -4.544 -7.871 4.937) 10.343 6.784 ( -2.982 -5.166 3.203) 6.770 6.854 ( -0.947 -1.640 -2.902) 3.465 6.880 ( -3.897 -6.750 -4.428) 8.964 12.927 ( -0.039 -0.067 1.516) 1.518 12.965 ( -0.465 -0.806 -2.158) 2.350 ======================= Grid point 406 (61/63) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( 5.097 9.764 3.843) 11.666 2.727 ( 3.747 8.701 0.963) 9.523 3.007 ( 1.806 17.592 1.928) 17.789 3.062 ( -0.528 18.653 -3.599) 19.004 3.453 ( -2.846 -7.264 1.316) 7.912 3.484 ( -3.609 -8.610 -1.447) 9.447 3.677 ( 1.678 9.376 2.661) 9.890 3.775 ( 4.149 4.330 -6.750) 9.029 3.976 ( -2.831 1.117 0.132) 3.046 3.989 ( -2.043 1.750 -1.550) 3.105 4.355 ( 2.010 -5.951 3.904) 7.396 4.422 ( -0.411 -8.322 -2.533) 8.709 4.939 ( 9.463 7.995 1.122) 12.439 4.966 ( 9.423 9.120 -1.426) 13.191 5.187 ( -1.154 2.006 3.152) 3.910 5.237 ( -1.419 -2.197 -1.530) 3.030 5.743 ( 2.606 0.165 0.681) 2.699 5.791 ( 0.661 -1.737 -4.044) 4.450 6.589 ( -5.943 -6.802 3.870) 9.826 6.624 ( -3.615 -8.518 0.495) 9.267 6.830 ( -0.939 0.131 0.329) 1.003 6.851 ( -0.402 0.645 -1.725) 1.885 12.927 ( 0.022 0.093 0.882) 0.887 12.951 ( -0.278 -0.644 -1.428) 1.591 ======================= Grid point 407 (62/63) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.808 ( -3.099 5.368 2.640) 6.737 2.812 ( -3.038 5.263 2.049) 6.413 3.118 ( -7.210 12.489 0.511) 14.430 3.144 ( -9.611 16.647 -2.376) 19.368 3.388 ( 2.864 -4.961 -0.260) 5.734 3.389 ( 2.464 -4.268 -0.014) 4.929 3.741 ( -4.484 7.766 3.294) 9.553 3.848 ( -1.293 2.239 -6.224) 6.739 3.958 ( -2.961 5.128 0.073) 5.922 3.968 ( -1.050 1.818 -1.771) 2.747 4.354 ( 4.831 -8.368 0.484) 9.674 4.363 ( 4.589 -7.949 -0.441) 9.189 5.086 ( -0.028 0.048 0.262) 0.268 5.099 ( -0.999 1.731 -0.741) 2.132 5.175 ( -0.361 0.626 3.409) 3.485 5.223 ( 1.166 -2.019 -0.864) 2.486 5.764 ( 1.460 -2.529 -1.910) 3.490 5.773 ( 2.062 -3.572 -2.576) 4.863 6.497 ( 0.583 -1.010 4.604) 4.749 6.544 ( 1.954 -3.385 0.055) 3.909 6.823 ( -0.441 0.764 1.119) 1.425 6.851 ( -0.712 1.233 -1.655) 2.183 12.929 ( -0.084 0.146 0.534) 0.560 12.945 ( 0.232 -0.401 -1.047) 1.145 ======================= Grid point 420 (63/63) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.864 ( 3.239 5.611 2.915) 7.104 2.872 ( 2.794 4.839 1.945) 5.916 3.254 ( 3.635 6.296 3.408) 8.029 3.311 ( -1.058 -1.832 -1.019) 2.348 3.332 ( -2.978 -5.157 -0.134) 5.957 3.356 ( 2.888 5.003 -3.972) 7.010 3.845 ( 3.602 6.238 -1.839) 7.434 3.873 ( 2.636 4.565 -4.630) 7.016 3.990 ( 0.699 1.211 3.021) 3.329 4.042 ( 1.226 2.123 -2.161) 3.268 4.234 ( -3.030 -5.249 0.783) 6.111 4.250 ( -4.237 -7.339 -0.740) 8.507 5.079 ( 3.129 5.419 1.938) 6.551 5.117 ( 3.156 5.466 -1.462) 6.479 5.185 ( -1.406 -2.436 1.834) 3.358 5.197 ( -0.783 -1.357 0.442) 1.628 5.726 ( -0.596 -1.032 -2.160) 2.467 5.739 ( -1.434 -2.484 -3.480) 4.509 6.497 ( -1.394 -2.414 2.982) 4.082 6.506 ( -1.632 -2.826 2.072) 3.865 6.831 ( -0.010 -0.018 1.557) 1.557 6.864 ( 0.215 0.373 -1.633) 1.688 12.931 ( 0.142 0.247 0.191) 0.343 12.940 ( -0.259 -0.449 -0.688) 0.861 =================== 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 3/20280 10.0 909.739 909.739 497.069 0.000 0.000 0.000 3/20280 20.0 158.497 158.497 100.891 0.000 0.000 0.000 3/20280 30.0 51.649 51.649 30.744 0.000 0.000 0.000 3/20280 40.0 26.331 26.331 14.865 0.000 0.000 0.000 3/20280 50.0 16.932 16.932 9.257 0.000 0.000 0.000 3/20280 60.0 12.366 12.366 6.633 0.000 0.000 0.000 3/20280 70.0 9.745 9.745 5.167 0.000 0.000 0.000 3/20280 80.0 8.062 8.062 4.243 0.000 0.000 0.000 3/20280 90.0 6.894 6.894 3.611 0.000 0.000 0.000 3/20280 100.0 6.034 6.034 3.151 0.000 0.000 0.000 3/20280 110.0 5.375 5.375 2.801 0.000 0.000 0.000 3/20280 120.0 4.851 4.851 2.525 0.000 0.000 0.000 3/20280 130.0 4.425 4.425 2.302 0.000 0.000 0.000 3/20280 140.0 4.071 4.071 2.116 0.000 0.000 0.000 3/20280 150.0 3.771 3.771 1.960 0.000 0.000 0.000 3/20280 160.0 3.514 3.514 1.827 0.000 0.000 0.000 3/20280 170.0 3.291 3.291 1.711 0.000 0.000 0.000 3/20280 180.0 3.095 3.095 1.610 0.000 0.000 0.000 3/20280 190.0 2.922 2.922 1.520 0.000 0.000 0.000 3/20280 200.0 2.768 2.768 1.440 0.000 0.000 0.000 3/20280 210.0 2.630 2.630 1.369 0.000 0.000 0.000 3/20280 220.0 2.505 2.505 1.304 0.000 0.000 0.000 3/20280 230.0 2.391 2.391 1.246 0.000 0.000 0.000 3/20280 240.0 2.288 2.288 1.192 0.000 0.000 0.000 3/20280 250.0 2.193 2.193 1.144 0.000 0.000 0.000 3/20280 260.0 2.106 2.106 1.099 0.000 0.000 0.000 3/20280 270.0 2.026 2.026 1.057 0.000 0.000 0.000 3/20280 280.0 1.952 1.952 1.019 0.000 0.000 0.000 3/20280 290.0 1.883 1.883 0.983 0.000 0.000 0.000 3/20280 300.0 1.819 1.819 0.950 0.000 0.000 0.000 3/20280 310.0 1.759 1.759 0.919 0.000 0.000 0.000 3/20280 320.0 1.703 1.703 0.890 0.000 0.000 0.000 3/20280 330.0 1.650 1.650 0.863 0.000 0.000 0.000 3/20280 340.0 1.601 1.601 0.838 0.000 0.000 0.000 3/20280 350.0 1.555 1.555 0.814 0.000 0.000 0.000 3/20280 360.0 1.511 1.511 0.791 0.000 0.000 0.000 3/20280 370.0 1.469 1.469 0.770 0.000 0.000 0.000 3/20280 380.0 1.430 1.430 0.750 0.000 0.000 0.000 3/20280 390.0 1.393 1.393 0.730 0.000 0.000 0.000 3/20280 400.0 1.358 1.358 0.712 0.000 0.000 0.000 3/20280 410.0 1.324 1.324 0.695 0.000 0.000 0.000 3/20280 420.0 1.293 1.293 0.678 0.000 0.000 0.000 3/20280 430.0 1.262 1.262 0.663 0.000 0.000 0.000 3/20280 440.0 1.233 1.233 0.648 0.000 0.000 0.000 3/20280 450.0 1.206 1.206 0.633 0.000 0.000 0.000 3/20280 460.0 1.179 1.179 0.620 0.000 0.000 0.000 3/20280 470.0 1.154 1.154 0.607 0.000 0.000 0.000 3/20280 480.0 1.130 1.130 0.594 0.000 0.000 0.000 3/20280 490.0 1.106 1.106 0.582 0.000 0.000 0.000 3/20280 500.0 1.084 1.084 0.570 0.000 0.000 0.000 3/20280 510.0 1.063 1.063 0.559 0.000 0.000 0.000 3/20280 520.0 1.042 1.042 0.549 0.000 0.000 0.000 3/20280 530.0 1.022 1.022 0.538 0.000 0.000 0.000 3/20280 540.0 1.003 1.003 0.528 0.000 0.000 0.000 3/20280 550.0 0.985 0.985 0.519 0.000 0.000 0.000 3/20280 560.0 0.967 0.967 0.510 0.000 0.000 0.000 3/20280 570.0 0.950 0.950 0.501 0.000 0.000 0.000 3/20280 580.0 0.934 0.934 0.492 0.000 0.000 0.000 3/20280 590.0 0.918 0.918 0.484 0.000 0.000 0.000 3/20280 600.0 0.903 0.903 0.476 0.000 0.000 0.000 3/20280 610.0 0.888 0.888 0.468 0.000 0.000 0.000 3/20280 620.0 0.873 0.873 0.461 0.000 0.000 0.000 3/20280 630.0 0.860 0.860 0.454 0.000 0.000 0.000 3/20280 640.0 0.846 0.846 0.447 0.000 0.000 0.000 3/20280 650.0 0.833 0.833 0.440 0.000 0.000 0.000 3/20280 660.0 0.820 0.820 0.433 0.000 0.000 0.000 3/20280 670.0 0.808 0.808 0.427 0.000 0.000 0.000 3/20280 680.0 0.796 0.796 0.421 0.000 0.000 0.000 3/20280 690.0 0.785 0.785 0.415 0.000 0.000 0.000 3/20280 700.0 0.773 0.773 0.409 0.000 0.000 0.000 3/20280 710.0 0.762 0.762 0.403 0.000 0.000 0.000 3/20280 720.0 0.752 0.752 0.398 0.000 0.000 0.000 3/20280 730.0 0.742 0.742 0.392 0.000 0.000 0.000 3/20280 740.0 0.731 0.731 0.387 0.000 0.000 0.000 3/20280 750.0 0.722 0.722 0.382 0.000 0.000 0.000 3/20280 760.0 0.712 0.712 0.377 0.000 0.000 0.000 3/20280 770.0 0.703 0.703 0.372 0.000 0.000 0.000 3/20280 780.0 0.694 0.694 0.367 0.000 0.000 0.000 3/20280 790.0 0.685 0.685 0.363 0.000 0.000 0.000 3/20280 800.0 0.677 0.677 0.358 0.000 0.000 0.000 3/20280 810.0 0.668 0.668 0.354 0.000 0.000 0.000 3/20280 820.0 0.660 0.660 0.350 0.000 0.000 0.000 3/20280 830.0 0.652 0.652 0.346 0.000 0.000 0.000 3/20280 840.0 0.644 0.644 0.341 0.000 0.000 0.000 3/20280 850.0 0.637 0.637 0.338 0.000 0.000 0.000 3/20280 860.0 0.629 0.629 0.334 0.000 0.000 0.000 3/20280 870.0 0.622 0.622 0.330 0.000 0.000 0.000 3/20280 880.0 0.615 0.615 0.326 0.000 0.000 0.000 3/20280 890.0 0.608 0.608 0.323 0.000 0.000 0.000 3/20280 900.0 0.601 0.601 0.319 0.000 0.000 0.000 3/20280 910.0 0.595 0.595 0.316 0.000 0.000 0.000 3/20280 920.0 0.588 0.588 0.312 0.000 0.000 0.000 3/20280 930.0 0.582 0.582 0.309 0.000 0.000 0.000 3/20280 940.0 0.576 0.576 0.306 0.000 0.000 0.000 3/20280 950.0 0.570 0.570 0.302 0.000 0.000 0.000 3/20280 960.0 0.564 0.564 0.299 0.000 0.000 0.000 3/20280 970.0 0.558 0.558 0.296 0.000 0.000 0.000 3/20280 980.0 0.552 0.552 0.293 0.000 0.000 0.000 3/20280 990.0 0.547 0.547 0.290 0.000 0.000 0.000 3/20280 1000.0 0.541 0.541 0.288 0.000 0.000 0.000 3/20280 Thermal conductivity related properties were written into "kappa-m13135.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:09:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|