----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:45:03]------------------------- 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: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.891707450000000 3.891707450000000 3.891707450000000 b 3.891707450000000 -3.891707450000000 3.891707450000000 c 3.891707450000000 3.891707450000000 -3.891707450000000 Atomic positions (fractional): *1 Se 0.00000000000000 0.00000000000000 0.35572704972419 78.960 2 Se 0.35572704972419 0.00000000000000 0.00000000000000 78.960 3 Se 0.00000000000000 0.35572704972419 0.00000000000000 78.960 4 Se 0.64427295027581 0.64427295027581 0.64427295027581 78.960 *5 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 *6 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 7 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 8 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.783414900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.783414900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.783414900000000 Atomic positions (fractional): *1 Se 0.17786352486210 0.17786352486210 0.82213647513790 78.960 > 1 2 Se 0.32213647513790 0.67786352486210 0.67786352486210 78.960 > 2 3 Se 0.67786352486210 0.32213647513790 0.67786352486210 78.960 > 3 4 Se 0.32213647513790 0.32213647513790 0.32213647513790 78.960 > 4 5 Se 0.67786352486210 0.67786352486210 0.32213647513790 78.960 > 1 6 Se 0.82213647513790 0.17786352486210 0.17786352486210 78.960 > 2 7 Se 0.17786352486210 0.82213647513790 0.17786352486210 78.960 > 3 8 Se 0.82213647513790 0.82213647513790 0.82213647513790 78.960 > 4 *9 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 5 10 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 > 5 *11 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 6 12 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 7 13 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 8 14 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 6 15 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 7 16 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.566829800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.566829800000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.566829800000001 Atomic positions (fractional): *1 Se 0.08893176243105 0.08893176243105 0.41106823756895 78.960 > 1 2 Se 0.58893176243105 0.08893176243105 0.41106823756895 78.960 > 1 3 Se 0.08893176243105 0.58893176243105 0.41106823756895 78.960 > 1 4 Se 0.58893176243105 0.58893176243105 0.41106823756895 78.960 > 1 5 Se 0.08893176243105 0.08893176243105 0.91106823756895 78.960 > 1 6 Se 0.58893176243105 0.08893176243105 0.91106823756895 78.960 > 1 7 Se 0.08893176243105 0.58893176243105 0.91106823756895 78.960 > 1 8 Se 0.58893176243105 0.58893176243105 0.91106823756895 78.960 > 1 9 Se 0.16106823756895 0.33893176243105 0.33893176243105 78.960 > 2 10 Se 0.66106823756895 0.33893176243105 0.33893176243105 78.960 > 2 11 Se 0.16106823756895 0.83893176243105 0.33893176243105 78.960 > 2 12 Se 0.66106823756895 0.83893176243105 0.33893176243105 78.960 > 2 13 Se 0.16106823756895 0.33893176243105 0.83893176243105 78.960 > 2 14 Se 0.66106823756895 0.33893176243105 0.83893176243105 78.960 > 2 15 Se 0.16106823756895 0.83893176243105 0.83893176243105 78.960 > 2 16 Se 0.66106823756895 0.83893176243105 0.83893176243105 78.960 > 2 17 Se 0.33893176243105 0.16106823756895 0.33893176243105 78.960 > 3 18 Se 0.83893176243105 0.16106823756895 0.33893176243105 78.960 > 3 19 Se 0.33893176243105 0.66106823756895 0.33893176243105 78.960 > 3 20 Se 0.83893176243105 0.66106823756895 0.33893176243105 78.960 > 3 21 Se 0.33893176243105 0.16106823756895 0.83893176243105 78.960 > 3 22 Se 0.83893176243105 0.16106823756895 0.83893176243105 78.960 > 3 23 Se 0.33893176243105 0.66106823756895 0.83893176243105 78.960 > 3 24 Se 0.83893176243105 0.66106823756895 0.83893176243105 78.960 > 3 25 Se 0.16106823756895 0.16106823756895 0.16106823756895 78.960 > 4 26 Se 0.66106823756895 0.16106823756895 0.16106823756895 78.960 > 4 27 Se 0.16106823756895 0.66106823756895 0.16106823756895 78.960 > 4 28 Se 0.66106823756895 0.66106823756895 0.16106823756895 78.960 > 4 29 Se 0.16106823756895 0.16106823756895 0.66106823756895 78.960 > 4 30 Se 0.66106823756895 0.16106823756895 0.66106823756895 78.960 > 4 31 Se 0.16106823756895 0.66106823756895 0.66106823756895 78.960 > 4 32 Se 0.66106823756895 0.66106823756895 0.66106823756895 78.960 > 4 33 Se 0.33893176243105 0.33893176243105 0.16106823756895 78.960 > 1 34 Se 0.83893176243105 0.33893176243105 0.16106823756895 78.960 > 1 35 Se 0.33893176243105 0.83893176243105 0.16106823756895 78.960 > 1 36 Se 0.83893176243105 0.83893176243105 0.16106823756895 78.960 > 1 37 Se 0.33893176243105 0.33893176243105 0.66106823756895 78.960 > 1 38 Se 0.83893176243105 0.33893176243105 0.66106823756895 78.960 > 1 39 Se 0.33893176243105 0.83893176243105 0.66106823756895 78.960 > 1 40 Se 0.83893176243105 0.83893176243105 0.66106823756895 78.960 > 1 41 Se 0.41106823756895 0.08893176243105 0.08893176243105 78.960 > 2 42 Se 0.91106823756895 0.08893176243105 0.08893176243105 78.960 > 2 43 Se 0.41106823756895 0.58893176243105 0.08893176243105 78.960 > 2 44 Se 0.91106823756895 0.58893176243105 0.08893176243105 78.960 > 2 45 Se 0.41106823756895 0.08893176243105 0.58893176243105 78.960 > 2 46 Se 0.91106823756895 0.08893176243105 0.58893176243105 78.960 > 2 47 Se 0.41106823756895 0.58893176243105 0.58893176243105 78.960 > 2 48 Se 0.91106823756895 0.58893176243105 0.58893176243105 78.960 > 2 49 Se 0.08893176243105 0.41106823756895 0.08893176243105 78.960 > 3 50 Se 0.58893176243105 0.41106823756895 0.08893176243105 78.960 > 3 51 Se 0.08893176243105 0.91106823756895 0.08893176243105 78.960 > 3 52 Se 0.58893176243105 0.91106823756895 0.08893176243105 78.960 > 3 53 Se 0.08893176243105 0.41106823756895 0.58893176243105 78.960 > 3 54 Se 0.58893176243105 0.41106823756895 0.58893176243105 78.960 > 3 55 Se 0.08893176243105 0.91106823756895 0.58893176243105 78.960 > 3 56 Se 0.58893176243105 0.91106823756895 0.58893176243105 78.960 > 3 57 Se 0.41106823756895 0.41106823756895 0.41106823756895 78.960 > 4 58 Se 0.91106823756895 0.41106823756895 0.41106823756895 78.960 > 4 59 Se 0.41106823756895 0.91106823756895 0.41106823756895 78.960 > 4 60 Se 0.91106823756895 0.91106823756895 0.41106823756895 78.960 > 4 61 Se 0.41106823756895 0.41106823756895 0.91106823756895 78.960 > 4 62 Se 0.91106823756895 0.41106823756895 0.91106823756895 78.960 > 4 63 Se 0.41106823756895 0.91106823756895 0.91106823756895 78.960 > 4 64 Se 0.91106823756895 0.91106823756895 0.91106823756895 78.960 > 4 *65 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 5 66 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 > 5 67 Ta 0.00000000000000 0.50000000000000 0.00000000000000 180.948 > 5 68 Ta 0.50000000000000 0.50000000000000 0.00000000000000 180.948 > 5 69 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 5 70 Ta 0.50000000000000 0.00000000000000 0.50000000000000 180.948 > 5 71 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 > 5 72 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 > 5 73 Ta 0.25000000000000 0.25000000000000 0.25000000000000 180.948 > 5 74 Ta 0.75000000000000 0.25000000000000 0.25000000000000 180.948 > 5 75 Ta 0.25000000000000 0.75000000000000 0.25000000000000 180.948 > 5 76 Ta 0.75000000000000 0.75000000000000 0.25000000000000 180.948 > 5 77 Ta 0.25000000000000 0.25000000000000 0.75000000000000 180.948 > 5 78 Ta 0.75000000000000 0.25000000000000 0.75000000000000 180.948 > 5 79 Ta 0.25000000000000 0.75000000000000 0.75000000000000 180.948 > 5 80 Ta 0.75000000000000 0.75000000000000 0.75000000000000 180.948 > 5 *81 Tl 0.00000000000000 0.25000000000000 0.00000000000000 204.383 > 6 82 Tl 0.50000000000000 0.25000000000000 0.00000000000000 204.383 > 6 83 Tl 0.00000000000000 0.75000000000000 0.00000000000000 204.383 > 6 84 Tl 0.50000000000000 0.75000000000000 0.00000000000000 204.383 > 6 85 Tl 0.00000000000000 0.25000000000000 0.50000000000000 204.383 > 6 86 Tl 0.50000000000000 0.25000000000000 0.50000000000000 204.383 > 6 87 Tl 0.00000000000000 0.75000000000000 0.50000000000000 204.383 > 6 88 Tl 0.50000000000000 0.75000000000000 0.50000000000000 204.383 > 6 89 Tl 0.25000000000000 0.00000000000000 0.00000000000000 204.383 > 7 90 Tl 0.75000000000000 0.00000000000000 0.00000000000000 204.383 > 7 91 Tl 0.25000000000000 0.50000000000000 0.00000000000000 204.383 > 7 92 Tl 0.75000000000000 0.50000000000000 0.00000000000000 204.383 > 7 93 Tl 0.25000000000000 0.00000000000000 0.50000000000000 204.383 > 7 94 Tl 0.75000000000000 0.00000000000000 0.50000000000000 204.383 > 7 95 Tl 0.25000000000000 0.50000000000000 0.50000000000000 204.383 > 7 96 Tl 0.75000000000000 0.50000000000000 0.50000000000000 204.383 > 7 97 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 8 98 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 8 99 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 8 100 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 8 101 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 8 102 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 8 103 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 8 104 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 8 105 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 6 106 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 6 107 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 6 108 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 6 109 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 6 110 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 6 111 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 6 112 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 6 113 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 7 114 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 7 115 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 7 116 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 7 117 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 7 118 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 7 119 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 7 120 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 7 121 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 8 122 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 8 123 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 8 124 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 8 125 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 8 126 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 8 127 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 8 128 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.5586391 0.0000000 0.0000000 0.0000000 8.5586391 0.0000000 0.0000000 0.0000000 8.5586391 -------------------------- Born effective charges -------------------------- 1 Se -2.0214449 -0.5237595 0.5237595 -0.5237595 -2.0214449 0.5237595 0.5237595 0.5237595 -2.0214449 2 Se -2.0214449 0.5237595 0.5237595 0.5237595 -2.0214449 -0.5237595 0.5237595 -0.5237595 -2.0214449 3 Se -2.0214449 0.5237595 -0.5237595 0.5237595 -2.0214449 0.5237595 -0.5237595 0.5237595 -2.0214449 4 Se -2.0214449 -0.5237595 -0.5237595 -0.5237595 -2.0214449 -0.5237595 -0.5237595 -0.5237595 -2.0214449 5 Ta 1.4890836 0.0000000 0.0000000 0.0000000 1.4890836 0.0000000 0.0000000 0.0000000 1.4890836 6 Tl 1.3336631 0.0000000 0.0000000 0.0000000 3.9293700 0.0000000 0.0000000 0.0000000 1.3336631 7 Tl 3.9293700 0.0000000 0.0000000 0.0000000 1.3336631 0.0000000 0.0000000 0.0000000 1.3336631 8 Tl 1.3336631 0.0000000 0.0000000 0.0000000 1.3336631 0.0000000 0.0000000 0.0000000 3.9293700 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 239 Number of blocks in projector: 239 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 115 Use standard eigh solver. Tree of FC basis block matrices: - (239, 234), data: False |-- (115, 111), data: True |-- (124, 123), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.205 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.210 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zx) -0.00000000 (zx) Permutation basis: 384/384 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 239 Number of blocks in projector: 239 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 115 Use standard eigh solver. Tree of FC basis block matrices: - (239, 234), data: False |-- (115, 111), data: True |-- (124, 123), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zx) -0.00000000 (zx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:45:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:45:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.891707450000000 3.891707450000000 3.891707450000000 b 3.891707450000000 -3.891707450000000 3.891707450000000 c 3.891707450000000 3.891707450000000 -3.891707450000000 Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.35572704972419 78.960 2 Se 0.35572704972419 0.00000000000000 0.00000000000000 78.960 3 Se 0.00000000000000 0.35572704972419 0.00000000000000 78.960 4 Se 0.64427295027581 0.64427295027581 0.64427295027581 78.960 5 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 6 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 7 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 8 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.566829800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.566829800000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.566829800000001 Atomic positions (fractional): 1 Se 0.08893176243105 0.08893176243105 0.41106823756895 78.960 > 1 2 Se 0.58893176243105 0.08893176243105 0.41106823756895 78.960 > 1 3 Se 0.08893176243105 0.58893176243105 0.41106823756895 78.960 > 1 4 Se 0.58893176243105 0.58893176243105 0.41106823756895 78.960 > 1 5 Se 0.08893176243105 0.08893176243105 0.91106823756895 78.960 > 1 6 Se 0.58893176243105 0.08893176243105 0.91106823756895 78.960 > 1 7 Se 0.08893176243105 0.58893176243105 0.91106823756895 78.960 > 1 8 Se 0.58893176243105 0.58893176243105 0.91106823756895 78.960 > 1 9 Se 0.16106823756895 0.33893176243105 0.33893176243105 78.960 > 9 10 Se 0.66106823756895 0.33893176243105 0.33893176243105 78.960 > 9 11 Se 0.16106823756895 0.83893176243105 0.33893176243105 78.960 > 9 12 Se 0.66106823756895 0.83893176243105 0.33893176243105 78.960 > 9 13 Se 0.16106823756895 0.33893176243105 0.83893176243105 78.960 > 9 14 Se 0.66106823756895 0.33893176243105 0.83893176243105 78.960 > 9 15 Se 0.16106823756895 0.83893176243105 0.83893176243105 78.960 > 9 16 Se 0.66106823756895 0.83893176243105 0.83893176243105 78.960 > 9 17 Se 0.33893176243105 0.16106823756895 0.33893176243105 78.960 > 17 18 Se 0.83893176243105 0.16106823756895 0.33893176243105 78.960 > 17 19 Se 0.33893176243105 0.66106823756895 0.33893176243105 78.960 > 17 20 Se 0.83893176243105 0.66106823756895 0.33893176243105 78.960 > 17 21 Se 0.33893176243105 0.16106823756895 0.83893176243105 78.960 > 17 22 Se 0.83893176243105 0.16106823756895 0.83893176243105 78.960 > 17 23 Se 0.33893176243105 0.66106823756895 0.83893176243105 78.960 > 17 24 Se 0.83893176243105 0.66106823756895 0.83893176243105 78.960 > 17 25 Se 0.16106823756895 0.16106823756895 0.16106823756895 78.960 > 25 26 Se 0.66106823756895 0.16106823756895 0.16106823756895 78.960 > 25 27 Se 0.16106823756895 0.66106823756895 0.16106823756895 78.960 > 25 28 Se 0.66106823756895 0.66106823756895 0.16106823756895 78.960 > 25 29 Se 0.16106823756895 0.16106823756895 0.66106823756895 78.960 > 25 30 Se 0.66106823756895 0.16106823756895 0.66106823756895 78.960 > 25 31 Se 0.16106823756895 0.66106823756895 0.66106823756895 78.960 > 25 32 Se 0.66106823756895 0.66106823756895 0.66106823756895 78.960 > 25 33 Se 0.33893176243105 0.33893176243105 0.16106823756895 78.960 > 1 34 Se 0.83893176243105 0.33893176243105 0.16106823756895 78.960 > 1 35 Se 0.33893176243105 0.83893176243105 0.16106823756895 78.960 > 1 36 Se 0.83893176243105 0.83893176243105 0.16106823756895 78.960 > 1 37 Se 0.33893176243105 0.33893176243105 0.66106823756895 78.960 > 1 38 Se 0.83893176243105 0.33893176243105 0.66106823756895 78.960 > 1 39 Se 0.33893176243105 0.83893176243105 0.66106823756895 78.960 > 1 40 Se 0.83893176243105 0.83893176243105 0.66106823756895 78.960 > 1 41 Se 0.41106823756895 0.08893176243105 0.08893176243105 78.960 > 9 42 Se 0.91106823756895 0.08893176243105 0.08893176243105 78.960 > 9 43 Se 0.41106823756895 0.58893176243105 0.08893176243105 78.960 > 9 44 Se 0.91106823756895 0.58893176243105 0.08893176243105 78.960 > 9 45 Se 0.41106823756895 0.08893176243105 0.58893176243105 78.960 > 9 46 Se 0.91106823756895 0.08893176243105 0.58893176243105 78.960 > 9 47 Se 0.41106823756895 0.58893176243105 0.58893176243105 78.960 > 9 48 Se 0.91106823756895 0.58893176243105 0.58893176243105 78.960 > 9 49 Se 0.08893176243105 0.41106823756895 0.08893176243105 78.960 > 17 50 Se 0.58893176243105 0.41106823756895 0.08893176243105 78.960 > 17 51 Se 0.08893176243105 0.91106823756895 0.08893176243105 78.960 > 17 52 Se 0.58893176243105 0.91106823756895 0.08893176243105 78.960 > 17 53 Se 0.08893176243105 0.41106823756895 0.58893176243105 78.960 > 17 54 Se 0.58893176243105 0.41106823756895 0.58893176243105 78.960 > 17 55 Se 0.08893176243105 0.91106823756895 0.58893176243105 78.960 > 17 56 Se 0.58893176243105 0.91106823756895 0.58893176243105 78.960 > 17 57 Se 0.41106823756895 0.41106823756895 0.41106823756895 78.960 > 25 58 Se 0.91106823756895 0.41106823756895 0.41106823756895 78.960 > 25 59 Se 0.41106823756895 0.91106823756895 0.41106823756895 78.960 > 25 60 Se 0.91106823756895 0.91106823756895 0.41106823756895 78.960 > 25 61 Se 0.41106823756895 0.41106823756895 0.91106823756895 78.960 > 25 62 Se 0.91106823756895 0.41106823756895 0.91106823756895 78.960 > 25 63 Se 0.41106823756895 0.91106823756895 0.91106823756895 78.960 > 25 64 Se 0.91106823756895 0.91106823756895 0.91106823756895 78.960 > 25 65 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 65 66 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 > 65 67 Ta 0.00000000000000 0.50000000000000 0.00000000000000 180.948 > 65 68 Ta 0.50000000000000 0.50000000000000 0.00000000000000 180.948 > 65 69 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 65 70 Ta 0.50000000000000 0.00000000000000 0.50000000000000 180.948 > 65 71 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 > 65 72 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 > 65 73 Ta 0.25000000000000 0.25000000000000 0.25000000000000 180.948 > 65 74 Ta 0.75000000000000 0.25000000000000 0.25000000000000 180.948 > 65 75 Ta 0.25000000000000 0.75000000000000 0.25000000000000 180.948 > 65 76 Ta 0.75000000000000 0.75000000000000 0.25000000000000 180.948 > 65 77 Ta 0.25000000000000 0.25000000000000 0.75000000000000 180.948 > 65 78 Ta 0.75000000000000 0.25000000000000 0.75000000000000 180.948 > 65 79 Ta 0.25000000000000 0.75000000000000 0.75000000000000 180.948 > 65 80 Ta 0.75000000000000 0.75000000000000 0.75000000000000 180.948 > 65 81 Tl 0.00000000000000 0.25000000000000 0.00000000000000 204.383 > 81 82 Tl 0.50000000000000 0.25000000000000 0.00000000000000 204.383 > 81 83 Tl 0.00000000000000 0.75000000000000 0.00000000000000 204.383 > 81 84 Tl 0.50000000000000 0.75000000000000 0.00000000000000 204.383 > 81 85 Tl 0.00000000000000 0.25000000000000 0.50000000000000 204.383 > 81 86 Tl 0.50000000000000 0.25000000000000 0.50000000000000 204.383 > 81 87 Tl 0.00000000000000 0.75000000000000 0.50000000000000 204.383 > 81 88 Tl 0.50000000000000 0.75000000000000 0.50000000000000 204.383 > 81 89 Tl 0.25000000000000 0.00000000000000 0.00000000000000 204.383 > 89 90 Tl 0.75000000000000 0.00000000000000 0.00000000000000 204.383 > 89 91 Tl 0.25000000000000 0.50000000000000 0.00000000000000 204.383 > 89 92 Tl 0.75000000000000 0.50000000000000 0.00000000000000 204.383 > 89 93 Tl 0.25000000000000 0.00000000000000 0.50000000000000 204.383 > 89 94 Tl 0.75000000000000 0.00000000000000 0.50000000000000 204.383 > 89 95 Tl 0.25000000000000 0.50000000000000 0.50000000000000 204.383 > 89 96 Tl 0.75000000000000 0.50000000000000 0.50000000000000 204.383 > 89 97 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 97 98 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 97 99 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 97 100 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 97 101 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 97 102 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 97 103 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 97 104 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 97 105 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 81 106 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 81 107 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 81 108 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 81 109 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 81 110 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 81 111 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 81 112 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 81 113 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 89 114 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 89 115 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 89 116 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 89 117 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 89 118 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 89 119 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 89 120 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 89 121 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 97 122 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 97 123 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 97 124 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 97 125 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 97 126 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 97 127 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 97 128 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.5586391 0.0000000 0.0000000 0.0000000 8.5586391 0.0000000 0.0000000 0.0000000 8.5586391 -------------------------- Born effective charges -------------------------- 1 Se -2.0214449 -0.5237595 0.5237595 -0.5237595 -2.0214449 0.5237595 0.5237595 0.5237595 -2.0214449 2 Se -2.0214449 0.5237595 0.5237595 0.5237595 -2.0214449 -0.5237595 0.5237595 -0.5237595 -2.0214449 3 Se -2.0214449 0.5237595 -0.5237595 0.5237595 -2.0214449 0.5237595 -0.5237595 0.5237595 -2.0214449 4 Se -2.0214449 -0.5237595 -0.5237595 -0.5237595 -2.0214449 -0.5237595 -0.5237595 -0.5237595 -2.0214449 5 Ta 1.4890836 0.0000000 0.0000000 0.0000000 1.4890836 0.0000000 0.0000000 0.0000000 1.4890836 6 Tl 1.3336631 0.0000000 0.0000000 0.0000000 3.9293700 0.0000000 0.0000000 0.0000000 1.3336631 7 Tl 3.9293700 0.0000000 0.0000000 0.0000000 1.3336631 0.0000000 0.0000000 0.0000000 1.3336631 8 Tl 1.3336631 0.0000000 0.0000000 0.0000000 1.3336631 0.0000000 0.0000000 0.0000000 3.9293700 ---------------------------------------------------------------------------- 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] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000007 (xyz) -0.00000007 (xyz) -0.00000007 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:45:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:45:14]------------------------- 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): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.891707450000000 3.891707450000000 3.891707450000000 b 3.891707450000000 -3.891707450000000 3.891707450000000 c 3.891707450000000 3.891707450000000 -3.891707450000000 Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.35572704972419 78.960 2 Se 0.35572704972419 0.00000000000000 0.00000000000000 78.960 3 Se 0.00000000000000 0.35572704972419 0.00000000000000 78.960 4 Se 0.64427295027581 0.64427295027581 0.64427295027581 78.960 5 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 6 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 7 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 8 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.566829800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.566829800000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.566829800000001 Atomic positions (fractional): 1 Se 0.08893176243105 0.08893176243105 0.41106823756895 78.960 > 1 2 Se 0.58893176243105 0.08893176243105 0.41106823756895 78.960 > 1 3 Se 0.08893176243105 0.58893176243105 0.41106823756895 78.960 > 1 4 Se 0.58893176243105 0.58893176243105 0.41106823756895 78.960 > 1 5 Se 0.08893176243105 0.08893176243105 0.91106823756895 78.960 > 1 6 Se 0.58893176243105 0.08893176243105 0.91106823756895 78.960 > 1 7 Se 0.08893176243105 0.58893176243105 0.91106823756895 78.960 > 1 8 Se 0.58893176243105 0.58893176243105 0.91106823756895 78.960 > 1 9 Se 0.16106823756895 0.33893176243105 0.33893176243105 78.960 > 9 10 Se 0.66106823756895 0.33893176243105 0.33893176243105 78.960 > 9 11 Se 0.16106823756895 0.83893176243105 0.33893176243105 78.960 > 9 12 Se 0.66106823756895 0.83893176243105 0.33893176243105 78.960 > 9 13 Se 0.16106823756895 0.33893176243105 0.83893176243105 78.960 > 9 14 Se 0.66106823756895 0.33893176243105 0.83893176243105 78.960 > 9 15 Se 0.16106823756895 0.83893176243105 0.83893176243105 78.960 > 9 16 Se 0.66106823756895 0.83893176243105 0.83893176243105 78.960 > 9 17 Se 0.33893176243105 0.16106823756895 0.33893176243105 78.960 > 17 18 Se 0.83893176243105 0.16106823756895 0.33893176243105 78.960 > 17 19 Se 0.33893176243105 0.66106823756895 0.33893176243105 78.960 > 17 20 Se 0.83893176243105 0.66106823756895 0.33893176243105 78.960 > 17 21 Se 0.33893176243105 0.16106823756895 0.83893176243105 78.960 > 17 22 Se 0.83893176243105 0.16106823756895 0.83893176243105 78.960 > 17 23 Se 0.33893176243105 0.66106823756895 0.83893176243105 78.960 > 17 24 Se 0.83893176243105 0.66106823756895 0.83893176243105 78.960 > 17 25 Se 0.16106823756895 0.16106823756895 0.16106823756895 78.960 > 25 26 Se 0.66106823756895 0.16106823756895 0.16106823756895 78.960 > 25 27 Se 0.16106823756895 0.66106823756895 0.16106823756895 78.960 > 25 28 Se 0.66106823756895 0.66106823756895 0.16106823756895 78.960 > 25 29 Se 0.16106823756895 0.16106823756895 0.66106823756895 78.960 > 25 30 Se 0.66106823756895 0.16106823756895 0.66106823756895 78.960 > 25 31 Se 0.16106823756895 0.66106823756895 0.66106823756895 78.960 > 25 32 Se 0.66106823756895 0.66106823756895 0.66106823756895 78.960 > 25 33 Se 0.33893176243105 0.33893176243105 0.16106823756895 78.960 > 1 34 Se 0.83893176243105 0.33893176243105 0.16106823756895 78.960 > 1 35 Se 0.33893176243105 0.83893176243105 0.16106823756895 78.960 > 1 36 Se 0.83893176243105 0.83893176243105 0.16106823756895 78.960 > 1 37 Se 0.33893176243105 0.33893176243105 0.66106823756895 78.960 > 1 38 Se 0.83893176243105 0.33893176243105 0.66106823756895 78.960 > 1 39 Se 0.33893176243105 0.83893176243105 0.66106823756895 78.960 > 1 40 Se 0.83893176243105 0.83893176243105 0.66106823756895 78.960 > 1 41 Se 0.41106823756895 0.08893176243105 0.08893176243105 78.960 > 9 42 Se 0.91106823756895 0.08893176243105 0.08893176243105 78.960 > 9 43 Se 0.41106823756895 0.58893176243105 0.08893176243105 78.960 > 9 44 Se 0.91106823756895 0.58893176243105 0.08893176243105 78.960 > 9 45 Se 0.41106823756895 0.08893176243105 0.58893176243105 78.960 > 9 46 Se 0.91106823756895 0.08893176243105 0.58893176243105 78.960 > 9 47 Se 0.41106823756895 0.58893176243105 0.58893176243105 78.960 > 9 48 Se 0.91106823756895 0.58893176243105 0.58893176243105 78.960 > 9 49 Se 0.08893176243105 0.41106823756895 0.08893176243105 78.960 > 17 50 Se 0.58893176243105 0.41106823756895 0.08893176243105 78.960 > 17 51 Se 0.08893176243105 0.91106823756895 0.08893176243105 78.960 > 17 52 Se 0.58893176243105 0.91106823756895 0.08893176243105 78.960 > 17 53 Se 0.08893176243105 0.41106823756895 0.58893176243105 78.960 > 17 54 Se 0.58893176243105 0.41106823756895 0.58893176243105 78.960 > 17 55 Se 0.08893176243105 0.91106823756895 0.58893176243105 78.960 > 17 56 Se 0.58893176243105 0.91106823756895 0.58893176243105 78.960 > 17 57 Se 0.41106823756895 0.41106823756895 0.41106823756895 78.960 > 25 58 Se 0.91106823756895 0.41106823756895 0.41106823756895 78.960 > 25 59 Se 0.41106823756895 0.91106823756895 0.41106823756895 78.960 > 25 60 Se 0.91106823756895 0.91106823756895 0.41106823756895 78.960 > 25 61 Se 0.41106823756895 0.41106823756895 0.91106823756895 78.960 > 25 62 Se 0.91106823756895 0.41106823756895 0.91106823756895 78.960 > 25 63 Se 0.41106823756895 0.91106823756895 0.91106823756895 78.960 > 25 64 Se 0.91106823756895 0.91106823756895 0.91106823756895 78.960 > 25 65 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 65 66 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 > 65 67 Ta 0.00000000000000 0.50000000000000 0.00000000000000 180.948 > 65 68 Ta 0.50000000000000 0.50000000000000 0.00000000000000 180.948 > 65 69 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 65 70 Ta 0.50000000000000 0.00000000000000 0.50000000000000 180.948 > 65 71 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 > 65 72 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 > 65 73 Ta 0.25000000000000 0.25000000000000 0.25000000000000 180.948 > 65 74 Ta 0.75000000000000 0.25000000000000 0.25000000000000 180.948 > 65 75 Ta 0.25000000000000 0.75000000000000 0.25000000000000 180.948 > 65 76 Ta 0.75000000000000 0.75000000000000 0.25000000000000 180.948 > 65 77 Ta 0.25000000000000 0.25000000000000 0.75000000000000 180.948 > 65 78 Ta 0.75000000000000 0.25000000000000 0.75000000000000 180.948 > 65 79 Ta 0.25000000000000 0.75000000000000 0.75000000000000 180.948 > 65 80 Ta 0.75000000000000 0.75000000000000 0.75000000000000 180.948 > 65 81 Tl 0.00000000000000 0.25000000000000 0.00000000000000 204.383 > 81 82 Tl 0.50000000000000 0.25000000000000 0.00000000000000 204.383 > 81 83 Tl 0.00000000000000 0.75000000000000 0.00000000000000 204.383 > 81 84 Tl 0.50000000000000 0.75000000000000 0.00000000000000 204.383 > 81 85 Tl 0.00000000000000 0.25000000000000 0.50000000000000 204.383 > 81 86 Tl 0.50000000000000 0.25000000000000 0.50000000000000 204.383 > 81 87 Tl 0.00000000000000 0.75000000000000 0.50000000000000 204.383 > 81 88 Tl 0.50000000000000 0.75000000000000 0.50000000000000 204.383 > 81 89 Tl 0.25000000000000 0.00000000000000 0.00000000000000 204.383 > 89 90 Tl 0.75000000000000 0.00000000000000 0.00000000000000 204.383 > 89 91 Tl 0.25000000000000 0.50000000000000 0.00000000000000 204.383 > 89 92 Tl 0.75000000000000 0.50000000000000 0.00000000000000 204.383 > 89 93 Tl 0.25000000000000 0.00000000000000 0.50000000000000 204.383 > 89 94 Tl 0.75000000000000 0.00000000000000 0.50000000000000 204.383 > 89 95 Tl 0.25000000000000 0.50000000000000 0.50000000000000 204.383 > 89 96 Tl 0.75000000000000 0.50000000000000 0.50000000000000 204.383 > 89 97 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 97 98 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 97 99 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 97 100 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 97 101 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 97 102 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 97 103 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 97 104 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 97 105 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 81 106 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 81 107 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 81 108 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 81 109 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 81 110 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 81 111 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 81 112 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 81 113 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 89 114 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 89 115 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 89 116 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 89 117 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 89 118 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 89 119 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 89 120 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 89 121 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 97 122 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 97 123 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 97 124 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 97 125 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 97 126 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 97 127 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 97 128 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.5586391 0.0000000 0.0000000 0.0000000 8.5586391 0.0000000 0.0000000 0.0000000 8.5586391 -------------------------- Born effective charges -------------------------- 1 Se -2.0214449 -0.5237595 0.5237595 -0.5237595 -2.0214449 0.5237595 0.5237595 0.5237595 -2.0214449 2 Se -2.0214449 0.5237595 0.5237595 0.5237595 -2.0214449 -0.5237595 0.5237595 -0.5237595 -2.0214449 3 Se -2.0214449 0.5237595 -0.5237595 0.5237595 -2.0214449 0.5237595 -0.5237595 0.5237595 -2.0214449 4 Se -2.0214449 -0.5237595 -0.5237595 -0.5237595 -2.0214449 -0.5237595 -0.5237595 -0.5237595 -2.0214449 5 Ta 1.4890836 0.0000000 0.0000000 0.0000000 1.4890836 0.0000000 0.0000000 0.0000000 1.4890836 6 Tl 1.3336631 0.0000000 0.0000000 0.0000000 3.9293700 0.0000000 0.0000000 0.0000000 1.3336631 7 Tl 3.9293700 0.0000000 0.0000000 0.0000000 1.3336631 0.0000000 0.0000000 0.0000000 1.3336631 8 Tl 1.3336631 0.0000000 0.0000000 0.0000000 1.3336631 0.0000000 0.0000000 0.0000000 3.9293700 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (xyz) -0.00000007 (xyz) -0.00000007 (xyz) Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.67, Number of G-points: 321, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.953 ( 0.000 -0.000 0.000) 0.000 0.953 ( 0.000 0.000 0.000) 0.000 0.953 ( 0.000 0.000 0.000) 0.000 1.770 ( -0.000 -0.000 0.000) 0.000 1.770 ( -0.000 -0.000 0.000) 0.000 1.770 ( -0.000 -0.000 0.000) 0.000 2.579 ( -0.000 -0.000 0.000) 0.000 2.579 ( -0.000 -0.000 0.000) 0.000 2.579 ( -0.000 0.000 0.000) 0.000 2.788 ( -0.000 -0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 -0.000 0.000) 0.000 2.912 ( 0.000 -0.000 0.000) 0.000 2.912 ( -0.000 -0.000 0.000) 0.000 7.424 ( 0.000 0.000 0.000) 0.000 8.221 ( -0.000 -0.000 0.000) 0.000 8.221 ( 0.000 0.000 0.000) 0.000 8.221 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.144 ( 0.000 4.867 4.867) 6.883 0.299 ( 0.000 9.373 9.373) 13.255 0.410 ( 0.000 12.783 12.783) 18.078 0.711 ( 0.000 -3.210 -3.210) 4.540 0.721 ( 0.000 -2.439 -2.439) 3.449 0.780 ( 0.000 -0.154 -0.154) 0.217 1.007 ( 0.000 3.315 3.315) 4.688 1.040 ( 0.000 4.659 4.659) 6.589 1.044 ( 0.000 4.603 4.603) 6.510 1.746 ( 0.000 -1.589 -1.589) 2.248 1.782 ( 0.000 0.780 0.780) 1.102 2.348 ( 0.000 -2.583 -2.583) 3.652 2.583 ( 0.000 0.305 0.305) 0.431 2.587 ( 0.000 0.518 0.518) 0.733 2.592 ( 0.000 0.833 0.833) 1.178 2.794 ( 0.000 0.296 0.296) 0.419 2.811 ( 0.000 1.185 1.185) 1.676 2.904 ( 0.000 -0.372 -0.372) 0.526 2.924 ( 0.000 0.780 0.780) 1.103 3.139 ( 0.000 -0.822 -0.822) 1.163 7.423 ( 0.000 -0.051 -0.051) 0.072 8.217 ( 0.000 -0.283 -0.283) 0.400 8.225 ( 0.000 0.218 0.218) 0.308 8.421 ( 0.000 -0.456 -0.456) 0.644 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 0.000 3.737 3.737) 5.284 0.488 ( 0.000 3.029 3.029) 4.284 0.596 ( 0.000 -0.696 -0.696) 0.985 0.711 ( 0.000 2.094 2.094) 2.961 0.736 ( 0.000 5.755 5.755) 8.139 0.782 ( 0.000 0.805 0.805) 1.138 1.124 ( 0.000 3.918 3.918) 5.540 1.166 ( 0.000 3.491 3.491) 4.936 1.226 ( 0.000 9.123 9.123) 12.901 1.690 ( 0.000 -2.002 -2.002) 2.831 1.810 ( 0.000 1.109 1.109) 1.568 2.258 ( 0.000 -3.410 -3.410) 4.823 2.595 ( 0.000 0.439 0.439) 0.621 2.605 ( 0.000 0.649 0.649) 0.918 2.617 ( 0.000 0.654 0.654) 0.925 2.801 ( 0.000 0.220 0.220) 0.312 2.819 ( 0.000 -0.977 -0.977) 1.381 2.909 ( 0.000 0.753 0.753) 1.065 2.948 ( 0.000 0.776 0.776) 1.098 3.102 ( 0.000 -1.703 -1.703) 2.409 7.421 ( 0.000 -0.084 -0.084) 0.119 8.205 ( 0.000 -0.560 -0.560) 0.792 8.231 ( 0.000 0.174 0.174) 0.246 8.398 ( 0.000 -1.111 -1.111) 1.571 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 0.000 2.069 2.069) 2.926 0.517 ( 0.000 0.207 0.207) 0.292 0.580 ( 0.000 0.013 0.013) 0.019 0.744 ( 0.000 0.055 0.055) 0.077 0.856 ( 0.000 2.704 2.704) 3.824 0.879 ( 0.000 4.961 4.961) 7.016 1.215 ( 0.000 2.459 2.459) 3.477 1.222 ( 0.000 0.197 0.197) 0.278 1.521 ( 0.000 10.299 10.299) 14.565 1.650 ( 0.000 -0.636 -0.636) 0.900 1.843 ( 0.000 1.279 1.279) 1.809 2.162 ( 0.000 -3.302 -3.302) 4.670 2.607 ( 0.000 0.445 0.445) 0.629 2.618 ( 0.000 -0.065 -0.065) 0.092 2.622 ( 0.000 0.005 0.005) 0.007 2.773 ( 0.000 -1.905 -1.905) 2.694 2.811 ( 0.000 0.492 0.492) 0.696 2.916 ( 0.000 -0.702 -0.702) 0.993 2.961 ( 0.000 0.112 0.112) 0.159 3.055 ( 0.000 -1.190 -1.190) 1.683 7.419 ( 0.000 -0.065 -0.065) 0.092 8.187 ( 0.000 -0.623 -0.623) 0.880 8.233 ( 0.000 0.001 0.001) 0.001 8.361 ( 0.000 -1.415 -1.415) 2.001 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 0.000 0.737 0.737) 1.042 0.522 ( 0.000 0.113 0.113) 0.159 0.586 ( 0.000 0.185 0.185) 0.262 0.742 ( 0.000 -0.085 -0.085) 0.121 0.904 ( 0.000 0.783 0.783) 1.108 1.007 ( 0.000 3.309 3.309) 4.679 1.187 ( 0.000 -1.849 -1.849) 2.615 1.263 ( 0.000 0.863 0.863) 1.220 1.649 ( 0.000 0.231 0.231) 0.327 1.739 ( 0.000 3.695 3.695) 5.226 1.908 ( 0.000 3.875 3.875) 5.480 2.061 ( 0.000 -3.856 -3.856) 5.454 2.603 ( 0.000 -0.477 -0.477) 0.674 2.620 ( 0.000 0.376 0.376) 0.532 2.626 ( 0.000 0.077 0.077) 0.109 2.726 ( 0.000 -1.102 -1.102) 1.559 2.825 ( 0.000 0.361 0.361) 0.511 2.879 ( 0.000 -1.161 -1.161) 1.641 2.959 ( 0.000 -0.155 -0.155) 0.219 3.040 ( 0.000 -0.107 -0.107) 0.152 7.417 ( 0.000 -0.020 -0.020) 0.029 8.173 ( 0.000 -0.280 -0.280) 0.396 8.233 ( 0.000 -0.017 -0.017) 0.025 8.328 ( 0.000 -0.698 -0.698) 0.987 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 7.211 7.211 0.332) 10.203 0.379 ( 7.979 7.979 1.136) 11.342 0.641 ( 0.830 0.830 7.603) 7.693 0.661 ( -0.362 -0.362 -2.066) 2.128 0.712 ( 0.955 0.955 6.499) 6.638 0.770 ( 0.084 0.084 -1.186) 1.192 1.111 ( 3.205 3.205 5.906) 7.445 1.129 ( 2.555 2.555 4.597) 5.847 1.154 ( 3.057 3.057 8.524) 9.558 1.736 ( -2.075 -2.075 0.068) 2.935 1.770 ( -1.539 -1.539 1.637) 2.723 2.285 ( -0.074 -0.074 -5.445) 5.446 2.588 ( 0.720 0.720 -0.140) 1.027 2.606 ( 0.065 0.065 1.356) 1.359 2.610 ( 0.366 0.366 1.311) 1.410 2.803 ( -0.454 -0.454 0.421) 0.768 2.825 ( -0.949 -0.949 1.662) 2.136 2.914 ( 0.937 0.937 -0.115) 1.330 2.930 ( 0.813 0.813 0.291) 1.186 3.112 ( -0.880 -0.880 -2.057) 2.404 7.422 ( -0.021 -0.021 -0.093) 0.098 8.216 ( -0.411 -0.411 -0.037) 0.582 8.224 ( -0.249 -0.249 0.453) 0.574 8.405 ( -0.333 -0.333 -1.410) 1.487 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 5.905 2.719 -1.005) 6.578 0.478 ( 1.469 5.121 -2.109) 5.730 0.638 ( 4.993 -1.024 1.203) 5.237 0.726 ( 0.871 2.576 -0.329) 2.739 0.780 ( -0.992 5.234 1.304) 5.485 0.854 ( 0.927 1.058 7.106) 7.243 1.204 ( 2.246 1.531 3.403) 4.355 1.220 ( 1.079 1.257 2.809) 3.261 1.395 ( 1.809 7.670 11.910) 14.281 1.690 ( 0.717 -3.577 0.800) 3.735 1.797 ( -3.782 0.776 1.904) 4.305 2.203 ( 1.438 -0.400 -5.358) 5.562 2.599 ( 0.623 1.040 -0.214) 1.231 2.622 ( 0.058 -0.212 0.892) 0.918 2.630 ( 0.500 -0.047 0.758) 0.909 2.796 ( -0.453 -1.050 -0.269) 1.175 2.814 ( -0.753 -1.872 0.643) 2.117 2.928 ( 0.641 -0.319 0.975) 1.210 2.948 ( -0.523 0.894 0.045) 1.037 3.060 ( -1.821 -1.629 -2.195) 3.284 7.420 ( 0.022 -0.045 -0.110) 0.121 8.203 ( 0.179 -0.996 -0.156) 1.024 8.230 ( -0.383 0.026 0.414) 0.564 8.372 ( -0.617 -0.908 -1.821) 2.126 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 1.673 2.147 -1.355) 3.041 0.505 ( 1.408 2.728 -1.321) 3.342 0.646 ( 6.928 0.338 0.062) 6.937 0.727 ( -0.582 0.349 -0.459) 0.819 0.890 ( 1.090 3.969 1.241) 4.299 0.959 ( 0.952 3.117 4.416) 5.488 1.223 ( 0.308 -2.377 -0.253) 2.411 1.264 ( 1.226 0.378 2.300) 2.634 1.621 ( -0.613 5.291 2.007) 5.692 1.697 ( 1.323 -0.556 6.206) 6.369 1.850 ( -2.012 2.723 3.213) 4.668 2.121 ( 2.421 -1.216 -4.841) 5.548 2.611 ( 0.589 1.124 -0.290) 1.302 2.618 ( 0.532 -0.595 -0.336) 0.866 2.633 ( 0.589 -0.321 0.258) 0.718 2.759 ( 0.326 -2.787 0.064) 2.807 2.818 ( -0.822 -0.171 1.248) 1.505 2.910 ( -0.015 -2.850 -0.094) 2.852 2.952 ( -0.880 0.003 -0.384) 0.960 3.026 ( -2.405 -0.374 -0.314) 2.454 7.418 ( -0.003 -0.034 -0.079) 0.086 8.187 ( 0.482 -0.859 -0.044) 0.986 8.235 ( 0.164 -0.087 0.300) 0.353 8.334 ( -0.601 -0.788 -1.458) 1.763 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.342 1.727 -1.727) 2.467 0.517 ( 1.204 1.169 -1.169) 2.045 0.647 ( 7.090 1.515 -1.515) 7.406 0.728 ( -0.204 -0.274 0.274) 0.437 0.923 ( 1.580 0.245 -0.245) 1.618 1.034 ( 1.002 0.979 -0.979) 1.709 1.183 ( 0.084 -1.638 1.638) 2.318 1.283 ( 0.750 -0.841 0.841) 1.405 1.651 ( 0.235 1.383 -1.383) 1.970 1.751 ( -1.823 -2.121 2.121) 3.510 1.943 ( -0.732 0.586 -0.586) 1.105 2.045 ( 3.749 0.948 -0.948) 3.981 2.607 ( 0.719 -0.054 0.054) 0.723 2.625 ( 0.575 0.865 -0.865) 1.352 2.627 ( 0.637 -0.025 0.025) 0.638 2.737 ( 0.632 -2.005 2.005) 2.905 2.828 ( -0.588 -0.608 0.608) 1.042 2.881 ( -0.261 -1.777 1.777) 2.526 2.947 ( -1.133 0.229 -0.229) 1.179 3.024 ( -2.313 -0.246 0.246) 2.339 7.417 ( -0.039 0.017 -0.017) 0.046 8.180 ( 0.617 -0.392 0.392) 0.829 8.237 ( 0.462 -0.203 0.203) 0.544 8.317 ( -0.502 0.287 -0.287) 0.646 ======================= Grid point 21 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 2.523 2.523 -3.778) 5.197 0.498 ( 2.837 2.837 -0.387) 4.031 0.680 ( 1.171 1.171 -3.157) 3.565 0.778 ( 3.103 3.103 1.878) 4.774 0.819 ( 4.489 4.489 2.312) 6.756 0.951 ( 1.400 1.400 4.183) 4.628 1.247 ( -0.354 -0.354 1.133) 1.239 1.274 ( 0.386 0.386 2.060) 2.131 1.562 ( 2.822 2.822 4.419) 5.955 1.743 ( 1.020 1.020 5.799) 5.976 1.790 ( -1.159 -1.159 2.825) 3.267 2.149 ( 1.444 1.444 -5.238) 5.622 2.607 ( 1.027 1.027 -0.377) 1.501 2.627 ( 0.010 0.010 -0.263) 0.264 2.643 ( 0.259 0.259 0.027) 0.367 2.797 ( -0.774 -0.774 1.292) 1.694 2.802 ( -1.533 -1.533 0.848) 2.328 2.933 ( -0.733 -0.733 -0.532) 1.165 2.953 ( -0.835 -0.835 1.747) 2.109 2.998 ( -2.462 -2.462 -1.449) 3.771 7.418 ( -0.024 -0.024 -0.124) 0.129 8.199 ( -0.207 -0.207 -0.283) 0.407 8.237 ( 0.017 0.017 0.876) 0.877 8.335 ( -0.800 -0.800 -1.768) 2.099 ======================= Grid point 22 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 1.595 3.095 -3.608) 5.014 0.531 ( 2.976 1.555 0.148) 3.361 0.646 ( -0.457 1.828 -3.644) 4.103 0.815 ( 7.791 -0.276 1.443) 7.929 0.917 ( 1.078 3.979 0.145) 4.125 1.018 ( 1.650 2.788 0.711) 3.317 1.229 ( 0.120 -3.386 1.066) 3.552 1.292 ( -1.147 -0.446 0.963) 1.563 1.611 ( 0.247 2.836 -1.554) 3.243 1.795 ( 2.319 -2.688 3.750) 5.164 1.886 ( -1.330 3.994 3.363) 5.388 2.094 ( 2.743 0.449 -3.853) 4.751 2.614 ( 0.831 0.823 -0.686) 1.356 2.619 ( 0.582 0.596 -0.856) 1.194 2.641 ( 0.777 0.052 -0.351) 0.854 2.785 ( 0.620 -2.725 2.090) 3.489 2.821 ( -1.512 -0.254 1.488) 2.136 2.913 ( -0.968 -2.233 1.396) 2.805 2.934 ( -0.788 -2.099 -0.048) 2.243 2.982 ( -3.922 -0.281 0.706) 3.995 7.416 ( -0.061 -0.025 -0.067) 0.094 8.193 ( 0.375 -0.148 -0.139) 0.426 8.250 ( 0.777 -0.179 0.886) 1.193 8.305 ( -0.838 -0.160 -1.125) 1.412 ======================= Grid point 31 (12/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 3.217 3.217 -3.217) 5.572 0.585 ( 0.215 0.215 -3.799) 3.811 0.585 ( 2.604 2.604 0.979) 3.811 0.909 ( 0.905 0.905 -3.630) 3.849 0.909 ( 2.721 2.721 0.004) 3.849 1.029 ( 2.244 2.244 -2.244) 3.886 1.262 ( -2.465 -2.465 -0.176) 3.491 1.262 ( -0.705 -0.705 3.345) 3.491 1.602 ( 2.185 2.185 -2.185) 3.785 1.871 ( -1.445 -1.445 -1.909) 2.797 1.871 ( 0.791 0.791 2.563) 2.797 2.089 ( 2.039 2.039 -2.039) 3.531 2.615 ( 0.848 0.848 -0.866) 1.479 2.615 ( 0.860 0.860 -0.841) 1.479 2.645 ( 0.554 0.554 -0.554) 0.960 2.815 ( -1.611 -1.611 0.693) 2.381 2.815 ( -0.999 -0.999 1.917) 2.381 2.916 ( -0.544 -0.544 0.544) 0.942 2.942 ( -2.838 -2.838 1.095) 4.159 2.942 ( -1.676 -1.676 3.418) 4.159 7.415 ( -0.022 -0.022 0.022) 0.039 8.194 ( 0.262 0.262 -0.262) 0.453 8.278 ( -0.567 -0.567 -1.114) 1.373 8.278 ( 0.554 0.554 1.127) 1.373 ======================= Grid point 102 (13/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 1.064 1.064 1.064) 1.844 0.465 ( 1.064 1.064 1.064) 1.844 0.725 ( 3.407 3.407 3.407) 5.901 0.725 ( 3.407 3.407 3.407) 5.901 0.752 ( -1.104 -1.104 -1.104) 1.912 0.774 ( 4.830 4.830 4.830) 8.365 1.207 ( 2.380 2.380 2.380) 4.122 1.207 ( 2.380 2.380 2.380) 4.122 1.306 ( 8.241 8.241 8.241) 14.273 1.719 ( -0.534 -0.534 -0.534) 0.926 1.719 ( -0.534 -0.534 -0.534) 0.926 2.256 ( -1.685 -1.685 -1.685) 2.919 2.611 ( 0.556 0.556 0.556) 0.963 2.611 ( 0.556 0.556 0.556) 0.963 2.626 ( 0.748 0.748 0.748) 1.295 2.799 ( -0.555 -0.555 -0.555) 0.962 2.799 ( -0.555 -0.555 -0.555) 0.962 2.936 ( 0.184 0.184 0.184) 0.319 2.936 ( 0.184 0.184 0.184) 0.319 3.062 ( -2.469 -2.469 -2.469) 4.277 7.421 ( -0.045 -0.045 -0.045) 0.078 8.215 ( -0.057 -0.057 -0.057) 0.098 8.215 ( -0.057 -0.057 -0.057) 0.098 8.381 ( -1.252 -1.252 -1.252) 2.169 ======================= Grid point 103 (14/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 3.191 -0.844 -0.844) 3.407 0.507 ( -0.999 0.975 0.975) 1.703 0.715 ( -1.849 -1.223 -1.223) 2.531 0.769 ( 10.197 1.414 1.414) 10.391 0.889 ( 0.703 5.696 5.696) 8.086 0.895 ( 2.225 3.157 3.157) 4.988 1.238 ( 0.921 -0.459 -0.459) 1.126 1.257 ( 0.956 1.250 1.250) 2.010 1.560 ( 4.536 8.149 8.149) 12.385 1.688 ( 2.533 -0.250 -0.250) 2.558 1.765 ( -3.249 2.749 2.749) 5.066 2.200 ( 0.838 -2.259 -2.259) 3.302 2.624 ( 1.018 0.497 0.497) 1.237 2.628 ( 0.674 0.338 0.338) 0.827 2.643 ( 1.119 0.240 0.240) 1.169 2.773 ( -0.054 -1.292 -1.292) 1.828 2.791 ( -1.251 0.301 0.301) 1.321 2.924 ( 0.317 -1.175 -1.175) 1.692 2.939 ( -1.197 -0.240 -0.240) 1.245 2.992 ( -3.816 -1.695 -1.695) 4.506 7.419 ( -0.031 -0.094 -0.094) 0.136 8.203 ( 1.035 -0.380 -0.380) 1.166 8.227 ( -0.414 0.520 0.520) 0.844 8.342 ( -1.096 -1.328 -1.328) 2.174 ======================= Grid point 104 (15/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 2.283 -0.240 -0.240) 2.308 0.528 ( 0.289 0.424 0.424) 0.665 0.689 ( -3.224 -0.489 -0.489) 3.297 0.799 ( 10.415 0.590 0.590) 10.448 0.955 ( 2.841 1.026 1.026) 3.190 1.028 ( 0.979 3.635 3.635) 5.233 1.191 ( 0.183 -2.212 -2.212) 3.134 1.281 ( -0.459 0.386 0.386) 0.713 1.695 ( 3.020 0.364 0.364) 3.064 1.696 ( 0.785 1.628 1.628) 2.433 1.892 ( -1.338 4.747 4.747) 6.845 2.127 ( 2.450 -2.552 -2.552) 4.362 2.628 ( 1.549 -0.196 -0.196) 1.574 2.637 ( 1.103 0.323 0.323) 1.193 2.646 ( 1.232 0.089 0.089) 1.238 2.740 ( 0.951 -0.776 -0.776) 1.453 2.808 ( -1.104 0.601 0.601) 1.393 2.873 ( -0.430 -1.424 -1.424) 2.059 2.927 ( -1.922 -0.382 -0.382) 1.997 2.977 ( -3.938 -0.002 -0.002) 3.938 7.417 ( -0.086 -0.057 -0.057) 0.118 8.195 ( 1.399 -0.156 -0.156) 1.417 8.240 ( 0.413 0.292 0.292) 0.585 8.313 ( -0.965 -0.605 -0.605) 1.289 ======================= Grid point 109 (16/35) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.164 ( 3.841 0.000 0.000) 3.841 0.164 ( 3.841 0.000 0.000) 3.841 0.656 ( 17.409 0.000 0.000) 17.409 0.686 ( -3.121 -0.000 -0.000) 3.121 0.686 ( -3.121 -0.000 -0.000) 3.121 0.757 ( -1.980 -0.000 -0.000) 1.980 1.084 ( 9.776 0.000 0.000) 9.776 1.088 ( 6.182 0.000 0.000) 6.182 1.088 ( 6.182 0.000 0.000) 6.182 1.794 ( 1.597 0.000 0.000) 1.597 1.794 ( 1.597 0.000 0.000) 1.597 2.271 ( -7.440 -0.000 -0.000) 7.440 2.577 ( -0.028 -0.000 -0.000) 0.028 2.605 ( 1.563 0.000 0.000) 1.563 2.605 ( 1.563 0.000 0.000) 1.563 2.831 ( 2.372 0.000 0.000) 2.372 2.843 ( 3.506 0.000 0.000) 3.506 2.895 ( -0.971 -0.000 -0.000) 0.971 2.895 ( -0.971 -0.000 -0.000) 0.971 3.120 ( -1.864 -0.000 -0.000) 1.864 7.422 ( -0.101 -0.000 -0.000) 0.101 8.228 ( 0.421 0.000 0.000) 0.421 8.228 ( 0.421 0.000 0.000) 0.421 8.405 ( -1.452 -0.000 -0.000) 1.452 ======================= Grid point 112 (17/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 2.445 2.445 -3.199) 4.710 0.527 ( -0.143 -0.143 2.779) 2.787 0.662 ( -1.854 -1.854 -1.870) 3.220 0.906 ( 4.983 4.983 0.322) 7.054 0.942 ( 3.790 3.790 0.847) 5.426 1.001 ( 1.691 1.691 4.992) 5.535 1.225 ( -1.081 -1.081 -1.445) 2.104 1.260 ( -1.560 -1.560 0.449) 2.251 1.675 ( 4.880 4.880 -2.048) 7.198 1.779 ( 0.466 0.466 3.527) 3.588 1.797 ( 2.185 2.185 7.341) 7.965 2.165 ( -0.294 -0.294 -3.042) 3.070 2.641 ( 0.923 0.923 -0.357) 1.353 2.642 ( 1.261 1.261 -0.124) 1.788 2.657 ( 0.769 0.769 -0.429) 1.168 2.770 ( -0.576 -0.576 0.618) 1.023 2.782 ( -0.361 -0.361 1.030) 1.150 2.895 ( -1.711 -1.711 -1.443) 2.817 2.920 ( -1.473 -1.473 0.140) 2.087 2.926 ( -2.245 -2.245 -0.358) 3.196 7.416 ( -0.100 -0.100 -0.109) 0.178 8.210 ( 0.908 0.908 -0.717) 1.471 8.240 ( 0.134 0.134 1.418) 1.431 8.309 ( -0.943 -0.943 -1.119) 1.741 ======================= Grid point 113 (18/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 2.927 2.792 -2.792) 4.915 0.555 ( 1.235 -1.781 1.781) 2.805 0.627 ( -3.656 0.584 -0.584) 3.749 0.933 ( 7.584 0.634 -0.634) 7.637 0.987 ( 2.329 2.204 -2.204) 3.891 1.066 ( 0.661 0.439 -0.439) 0.907 1.188 ( 0.223 -2.174 2.174) 3.082 1.250 ( -3.924 -0.195 0.195) 3.933 1.693 ( 4.059 3.909 -3.909) 6.857 1.801 ( 4.303 -3.316 3.316) 6.365 1.897 ( -2.557 0.680 -0.680) 2.731 2.128 ( 0.939 0.661 -0.661) 1.324 2.644 ( 1.703 0.924 -0.924) 2.146 2.653 ( 1.180 1.388 -1.388) 2.290 2.657 ( 1.137 0.148 -0.148) 1.156 2.766 ( 1.162 -1.541 1.541) 2.471 2.798 ( -1.364 -0.175 0.175) 1.386 2.869 ( -0.429 -1.806 1.806) 2.589 2.896 ( -1.956 -0.482 0.482) 2.072 2.919 ( -4.160 -0.273 0.273) 4.178 7.415 ( -0.107 -0.012 0.012) 0.108 8.211 ( 1.395 0.717 -0.717) 1.724 8.257 ( 0.806 -0.730 0.730) 1.310 8.290 ( -1.349 0.241 -0.241) 1.391 ======================= Grid point 118 (19/35) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( 1.144 -4.614 0.000) 4.753 0.324 ( -1.786 -12.300 0.000) 12.429 0.640 ( -0.204 2.187 -0.000) 2.196 0.672 ( 0.081 -2.115 0.000) 2.116 0.742 ( -2.258 -2.571 0.000) 3.422 0.842 ( 8.678 0.016 0.000) 8.678 1.173 ( 5.658 -0.211 0.000) 5.662 1.188 ( 4.895 -1.762 0.000) 5.202 1.295 ( 13.778 -4.154 0.000) 14.391 1.765 ( 1.798 6.190 -0.000) 6.446 1.823 ( 1.932 -0.291 0.000) 1.954 2.173 ( -8.396 -2.283 -0.000) 8.701 2.582 ( 0.042 -0.590 0.000) 0.591 2.626 ( 1.409 0.189 0.000) 1.422 2.627 ( 1.206 0.045 0.000) 1.206 2.827 ( 1.173 2.545 -0.000) 2.802 2.854 ( 0.690 2.612 -0.000) 2.701 2.916 ( 2.393 -1.070 0.000) 2.622 2.923 ( 0.061 -2.828 0.000) 2.829 3.087 ( -2.105 0.648 -0.000) 2.202 7.420 ( -0.131 0.034 -0.000) 0.135 8.222 ( 0.402 1.426 -0.000) 1.482 8.234 ( 0.365 0.030 0.000) 0.366 8.382 ( -2.004 -0.015 -0.000) 2.005 ======================= Grid point 128 (20/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( -0.153 -4.711 0.000) 4.713 0.412 ( -3.659 -7.007 0.000) 7.905 0.613 ( -0.506 1.456 -0.000) 1.541 0.707 ( -1.081 -2.303 0.000) 2.544 0.806 ( 1.574 -6.576 0.000) 6.761 0.931 ( 4.577 -0.138 0.000) 4.579 1.242 ( 3.149 0.582 0.000) 3.202 1.254 ( 3.181 0.340 0.000) 3.199 1.544 ( 8.980 -5.410 0.000) 10.483 1.714 ( 3.386 3.973 -0.000) 5.220 1.854 ( 1.922 -0.420 0.000) 1.967 2.096 ( -6.798 -1.846 -0.000) 7.044 2.592 ( -0.028 -0.815 0.000) 0.816 2.629 ( -0.008 0.951 -0.000) 0.951 2.635 ( 0.444 0.453 -0.000) 0.634 2.801 ( 0.714 3.105 -0.000) 3.186 2.837 ( 1.488 1.423 0.000) 2.059 2.944 ( 0.882 0.543 0.000) 1.036 2.952 ( 0.837 0.454 0.000) 0.952 3.051 ( -0.923 0.661 -0.000) 1.135 7.418 ( -0.106 0.019 -0.000) 0.107 8.204 ( 0.366 1.691 -0.000) 1.730 8.236 ( 0.185 0.190 -0.000) 0.266 8.348 ( -2.060 0.446 -0.000) 2.108 ======================= Grid point 129 (21/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( -2.404 -4.043 4.043) 6.203 0.349 ( -1.942 -7.005 7.005) 10.095 0.634 ( -1.970 -0.526 0.526) 2.105 0.710 ( 2.162 -2.836 2.836) 4.556 0.722 ( -0.691 -1.837 1.837) 2.688 0.934 ( 4.665 0.111 -0.111) 4.667 1.249 ( 3.902 -0.060 0.060) 3.903 1.256 ( 4.003 -0.571 0.571) 4.083 1.499 ( 10.927 -1.770 1.770) 11.210 1.771 ( 1.963 3.024 -3.024) 4.706 1.830 ( 2.322 1.341 -1.341) 2.998 2.081 ( -7.606 -3.223 3.223) 8.867 2.587 ( 0.098 -0.401 0.401) 0.575 2.636 ( 0.292 0.434 -0.434) 0.679 2.641 ( 0.394 0.072 -0.072) 0.407 2.830 ( 1.546 1.583 -1.583) 2.720 2.849 ( 0.588 1.566 -1.566) 2.292 2.932 ( 0.095 -0.824 0.824) 1.169 2.966 ( 3.457 0.081 -0.081) 3.459 3.052 ( -1.387 1.250 -1.250) 2.247 7.418 ( -0.135 0.001 -0.001) 0.135 8.220 ( 0.218 1.040 -1.040) 1.486 8.238 ( 0.457 0.066 -0.066) 0.467 8.350 ( -2.225 0.192 -0.192) 2.241 ======================= Grid point 138 (22/35) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( -1.484 -2.950 0.000) 3.303 0.455 ( -2.726 -5.225 0.000) 5.893 0.580 ( -2.307 -0.151 -0.000) 2.312 0.719 ( -0.682 -1.225 0.000) 1.402 0.901 ( 1.254 -2.320 0.000) 2.638 0.993 ( 1.025 -2.639 0.000) 2.831 1.225 ( 0.990 3.732 -0.000) 3.861 1.291 ( 2.432 0.931 0.000) 2.604 1.635 ( -0.284 -1.413 0.000) 1.442 1.780 ( 4.743 -0.018 0.000) 4.743 1.907 ( 2.789 -2.876 0.000) 4.006 2.023 ( -5.150 0.328 -0.000) 5.160 2.605 ( -0.056 -1.045 0.000) 1.046 2.611 ( -0.049 0.920 -0.000) 0.921 2.627 ( -0.522 0.437 -0.000) 0.681 2.773 ( 2.165 3.325 -0.000) 3.968 2.844 ( 1.477 0.981 0.000) 1.773 2.925 ( 2.122 3.776 -0.000) 4.331 2.950 ( -0.617 -0.387 -0.000) 0.729 3.046 ( 0.629 0.395 0.000) 0.743 7.417 ( -0.057 -0.020 -0.000) 0.060 8.189 ( 0.702 1.303 -0.000) 1.480 8.236 ( 0.161 0.201 -0.000) 0.258 8.319 ( -1.225 0.032 -0.000) 1.226 ======================= Grid point 139 (23/35) ======================= q-point: (-0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( -3.115 -4.072 0.433) 5.145 0.415 ( -2.002 -5.936 5.376) 8.255 0.596 ( -4.956 -1.622 2.170) 5.648 0.734 ( 1.550 0.145 4.376) 4.645 0.832 ( 1.938 -6.850 0.081) 7.119 0.978 ( 1.253 -0.353 0.366) 1.352 1.274 ( 1.819 2.662 -0.201) 3.230 1.304 ( 2.705 0.502 0.078) 2.752 1.598 ( 0.490 -1.062 -1.620) 1.998 1.797 ( 5.396 1.195 1.769) 5.803 1.864 ( 2.676 -1.399 -2.180) 3.724 2.034 ( -5.173 -2.288 3.025) 6.414 2.595 ( 0.048 -0.618 0.242) 0.665 2.623 ( -0.543 0.791 -0.310) 1.008 2.636 ( -0.492 0.326 0.214) 0.628 2.822 ( 2.075 3.027 0.077) 3.671 2.850 ( 1.793 0.844 -1.373) 2.411 2.938 ( -0.266 -0.210 -0.560) 0.654 2.984 ( 2.241 3.695 0.165) 4.325 3.033 ( 0.963 0.322 -2.448) 2.650 7.417 ( -0.098 -0.012 -0.001) 0.099 8.206 ( 0.320 1.229 -0.604) 1.407 8.243 ( 0.451 0.171 0.511) 0.703 8.317 ( -1.832 0.135 -0.378) 1.876 ======================= Grid point 147 (24/35) ======================= q-point: (-0.44 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( -3.623 -3.623 -1.140) 5.249 0.451 ( -3.287 -3.287 4.808) 6.688 0.564 ( -4.218 -4.218 2.777) 6.580 0.745 ( 0.921 0.921 4.452) 4.639 0.911 ( -0.699 -0.699 -0.057) 0.990 0.984 ( -2.442 -2.442 0.631) 3.511 1.255 ( 2.968 2.968 0.178) 4.201 1.320 ( 1.502 1.502 -0.371) 2.156 1.604 ( -1.881 -1.881 -1.768) 3.194 1.825 ( 2.625 2.625 0.157) 3.716 1.920 ( -0.759 -0.759 -0.841) 1.363 2.001 ( -1.906 -1.906 3.497) 4.415 2.604 ( -0.413 -0.413 0.077) 0.589 2.609 ( 0.059 0.059 -0.277) 0.290 2.627 ( -0.091 -0.091 0.600) 0.613 2.814 ( 2.922 2.922 0.340) 4.146 2.859 ( 1.392 1.392 -0.896) 2.162 2.937 ( -0.382 -0.382 -0.663) 0.855 2.965 ( 3.661 3.661 -0.446) 5.197 3.042 ( 1.097 1.097 -2.320) 2.791 7.416 ( -0.047 -0.047 -0.020) 0.069 8.198 ( 0.788 0.788 -0.442) 1.198 8.246 ( 0.359 0.359 0.931) 1.061 8.301 ( -0.777 -0.777 -0.451) 1.187 ======================= Grid point 149 (25/35) ======================= q-point: (-0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( -3.830 -2.355 2.355) 5.076 0.470 ( -1.501 -5.350 5.350) 7.714 0.543 ( -6.348 -2.391 2.391) 7.193 0.834 ( 1.826 -2.648 2.648) 4.167 0.864 ( 0.858 -2.887 2.887) 4.172 0.970 ( -3.501 -0.907 0.907) 3.728 1.292 ( 2.427 1.422 -1.422) 3.152 1.319 ( 1.061 1.477 -1.477) 2.342 1.570 ( -1.668 -0.275 0.275) 1.713 1.865 ( 2.238 0.479 -0.479) 2.338 1.886 ( 1.678 -0.305 0.305) 1.733 2.019 ( -2.941 -2.664 2.664) 4.780 2.599 ( 0.027 -0.310 0.310) 0.439 2.608 ( -0.609 0.285 -0.285) 0.730 2.632 ( -0.491 -0.292 0.292) 0.641 2.850 ( 2.089 1.355 -1.355) 2.835 2.855 ( 2.042 1.182 -1.182) 2.639 2.927 ( -0.218 0.312 -0.312) 0.492 3.005 ( 2.406 2.435 -2.435) 4.201 3.017 ( 2.322 2.314 -2.314) 4.013 7.415 ( -0.057 -0.003 0.003) 0.057 8.200 ( 0.378 0.661 -0.661) 1.008 8.261 ( 0.707 -0.564 0.564) 1.065 8.289 ( -1.423 0.203 -0.203) 1.451 ======================= Grid point 202 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 1.080 1.080 1.080) 1.870 0.517 ( 1.080 1.080 1.080) 1.870 0.598 ( -2.380 -2.380 -2.380) 4.122 1.024 ( 1.683 1.683 1.683) 2.916 1.034 ( 2.082 2.082 2.082) 3.606 1.034 ( 2.082 2.082 2.082) 3.606 1.193 ( -1.729 -1.729 -1.729) 2.996 1.193 ( -1.729 -1.729 -1.729) 2.996 1.801 ( 1.729 1.729 1.729) 2.995 1.801 ( 1.729 1.729 1.729) 2.995 1.848 ( 1.296 1.296 1.296) 2.245 2.140 ( -1.048 -1.048 -1.048) 1.815 2.668 ( 0.621 0.621 0.621) 1.076 2.668 ( 0.621 0.621 0.621) 1.076 2.676 ( 0.197 0.197 0.197) 0.341 2.776 ( 0.349 0.349 0.349) 0.605 2.776 ( 0.349 0.349 0.349) 0.605 2.856 ( -0.630 -0.630 -0.630) 1.091 2.876 ( -1.273 -1.273 -1.273) 2.204 2.876 ( -1.273 -1.273 -1.273) 2.204 7.414 ( -0.065 -0.065 -0.065) 0.113 8.243 ( 0.659 0.659 0.659) 1.142 8.243 ( 0.659 0.659 0.659) 1.142 8.281 ( -1.035 -1.035 -1.035) 1.792 ======================= Grid point 207 (27/35) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( -0.539 -0.000 -0.000) 0.539 0.203 ( -0.539 -0.000 -0.000) 0.539 0.658 ( -5.179 -0.000 -0.000) 5.179 0.668 ( 1.418 0.000 0.000) 1.418 0.668 ( 1.418 0.000 0.000) 1.418 0.940 ( 4.783 0.000 0.000) 4.783 1.248 ( 4.797 0.000 0.000) 4.797 1.248 ( 4.797 0.000 0.000) 4.797 1.471 ( 13.040 0.000 0.000) 13.040 1.851 ( 2.169 0.000 0.000) 2.169 1.851 ( 2.169 0.000 0.000) 2.169 2.004 ( -10.276 -0.000 -0.000) 10.276 2.581 ( 0.322 0.000 0.000) 0.322 2.643 ( 0.565 0.000 0.000) 0.565 2.643 ( 0.565 0.000 0.000) 0.565 2.876 ( 0.058 0.000 0.000) 0.058 2.876 ( 0.058 0.000 0.000) 0.058 2.897 ( 1.974 0.000 0.000) 1.974 2.965 ( 4.618 0.000 0.000) 4.618 3.070 ( -1.032 -0.000 -0.000) 1.032 7.418 ( -0.155 -0.000 -0.000) 0.155 8.240 ( 0.306 0.000 0.000) 0.306 8.240 ( 0.306 0.000 0.000) 0.306 8.350 ( -2.260 -0.000 -0.000) 2.260 ======================= Grid point 217 (28/35) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( -1.203 -4.958 0.000) 5.102 0.256 ( -2.494 -7.472 0.000) 7.877 0.570 ( -6.188 -0.199 -0.000) 6.191 0.696 ( 1.792 -0.268 0.000) 1.812 0.737 ( 1.992 -5.535 0.000) 5.883 0.981 ( 1.535 0.466 0.000) 1.604 1.303 ( 3.358 1.064 0.000) 3.522 1.309 ( 3.659 0.248 0.000) 3.668 1.605 ( 3.084 0.018 0.000) 3.084 1.815 ( 2.271 3.493 -0.000) 4.166 1.880 ( 1.860 0.009 0.000) 1.860 1.953 ( -4.446 -4.736 0.000) 6.496 2.588 ( 0.328 -0.212 0.000) 0.390 2.638 ( -0.517 0.634 -0.000) 0.818 2.640 ( -0.545 0.323 -0.000) 0.633 2.863 ( 1.629 2.436 -0.000) 2.930 2.876 ( 1.355 0.991 0.000) 1.679 2.930 ( 0.300 -0.996 0.000) 1.040 3.021 ( 3.850 1.471 0.000) 4.121 3.059 ( 0.781 0.810 -0.000) 1.126 7.416 ( -0.125 -0.015 -0.000) 0.126 8.233 ( 0.275 1.266 -0.000) 1.295 8.242 ( 0.127 0.152 -0.000) 0.198 8.319 ( -2.206 -0.146 -0.000) 2.211 ======================= Grid point 226 (29/35) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( -2.805 -4.310 0.000) 5.142 0.323 ( -2.871 -6.869 0.000) 7.445 0.493 ( -6.667 -2.487 -0.000) 7.115 0.718 ( 1.212 0.342 0.000) 1.259 0.860 ( 1.987 -6.337 0.000) 6.641 0.966 ( -2.973 0.426 -0.000) 3.003 1.303 ( 2.185 3.536 -0.000) 4.157 1.343 ( 2.461 1.175 0.000) 2.727 1.591 ( -3.128 -1.761 -0.000) 3.590 1.851 ( 3.490 1.081 0.000) 3.654 1.908 ( 1.188 -0.896 0.000) 1.488 1.953 ( -2.151 -1.658 -0.000) 2.715 2.597 ( 0.297 -0.418 0.000) 0.513 2.619 ( -0.494 0.578 -0.000) 0.760 2.624 ( -0.703 0.325 -0.000) 0.774 2.855 ( 2.466 2.818 -0.000) 3.745 2.885 ( 1.677 1.166 0.000) 2.043 2.936 ( -0.358 -0.306 -0.000) 0.471 3.025 ( 3.372 3.869 -0.000) 5.132 3.074 ( 1.977 0.950 0.000) 2.193 7.415 ( -0.078 -0.049 -0.000) 0.092 8.220 ( 0.661 1.236 -0.000) 1.401 8.241 ( 0.102 0.155 -0.000) 0.185 8.295 ( -1.499 -0.512 -0.000) 1.584 ======================= Grid point 227 (30/35) ======================= q-point: (-0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.205 ( -3.063 -2.076 2.076) 4.243 0.293 ( -2.055 -6.571 6.571) 9.518 0.478 ( -7.862 -1.620 1.620) 8.189 0.761 ( 2.075 -2.233 2.233) 3.778 0.770 ( 1.891 -2.916 2.916) 4.537 0.971 ( -2.710 0.451 -0.451) 2.784 1.336 ( 2.407 1.421 -1.421) 3.135 1.349 ( 2.460 0.698 -0.698) 2.650 1.572 ( -4.092 0.276 -0.276) 4.110 1.868 ( 3.554 -0.518 0.518) 3.628 1.889 ( 1.569 0.884 -0.884) 2.007 1.946 ( -1.475 -2.307 2.307) 3.580 2.594 ( 0.349 -0.128 0.128) 0.392 2.622 ( -0.870 0.505 -0.505) 1.125 2.629 ( -0.870 0.040 -0.040) 0.871 2.885 ( 1.975 0.952 -0.952) 2.391 2.886 ( 1.729 1.048 -1.048) 2.277 2.932 ( -0.121 0.012 -0.012) 0.122 3.066 ( 2.300 1.645 -1.645) 3.271 3.069 ( 3.282 1.231 -1.231) 3.715 7.415 ( -0.088 -0.023 0.023) 0.094 8.226 ( 0.216 0.966 -0.966) 1.383 8.248 ( 0.185 -0.324 0.324) 0.495 8.290 ( -1.829 -0.104 0.104) 1.835 ======================= Grid point 236 (31/35) ======================= q-point: (-0.44 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.200 ( -3.619 -3.619 -0.711) 5.167 0.343 ( -4.036 -4.036 6.830) 8.901 0.416 ( -5.978 -5.978 1.943) 8.675 0.777 ( 1.226 1.226 5.423) 5.693 0.873 ( -1.998 -1.998 -0.781) 2.931 0.900 ( -3.268 -3.268 -0.144) 4.625 1.337 ( 2.600 2.600 -0.284) 3.688 1.362 ( 1.367 1.367 -1.507) 2.451 1.540 ( -2.496 -2.496 -0.065) 3.531 1.888 ( 1.628 1.628 0.258) 2.317 1.909 ( -0.000 -0.000 -0.760) 0.760 1.952 ( -1.320 -1.320 1.932) 2.687 2.600 ( 0.069 0.069 0.043) 0.107 2.608 ( -0.126 -0.126 -0.444) 0.479 2.621 ( -0.353 -0.353 0.319) 0.592 2.887 ( 2.011 2.011 -0.208) 2.851 2.899 ( 1.260 1.260 -1.007) 2.047 2.930 ( -0.076 -0.076 -0.440) 0.453 3.067 ( 3.176 3.176 -0.965) 4.594 3.087 ( 1.890 1.890 -2.071) 3.381 7.415 ( -0.051 -0.051 0.014) 0.074 8.220 ( 0.628 0.628 -0.884) 1.253 8.253 ( 0.079 0.079 1.096) 1.102 8.275 ( -0.976 -0.976 -0.275) 1.407 ======================= Grid point 316 (32/35) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.165 ( -1.987 -0.000 -0.000) 1.987 0.165 ( -1.987 -0.000 -0.000) 1.987 0.458 ( -8.700 -0.000 -0.000) 8.700 0.725 ( 2.107 0.000 0.000) 2.107 0.725 ( 2.107 0.000 0.000) 2.107 0.979 ( -2.455 -0.000 -0.000) 2.455 1.359 ( 2.989 0.000 0.000) 2.989 1.359 ( 2.989 0.000 0.000) 2.989 1.577 ( -6.315 -0.000 -0.000) 6.315 1.867 ( 2.573 0.000 0.000) 2.573 1.903 ( 1.269 0.000 0.000) 1.269 1.903 ( 1.269 0.000 0.000) 1.269 2.592 ( 0.336 0.000 0.000) 0.336 2.630 ( -1.077 -0.000 -0.000) 1.077 2.630 ( -1.077 -0.000 -0.000) 1.077 2.903 ( 1.438 0.000 0.000) 1.438 2.903 ( 1.438 0.000 0.000) 1.438 2.930 ( 0.425 0.000 0.000) 0.425 3.086 ( 3.629 0.000 0.000) 3.629 3.091 ( 2.344 0.000 0.000) 2.344 7.415 ( -0.097 -0.000 -0.000) 0.097 8.243 ( -0.055 -0.000 -0.000) 0.055 8.243 ( -0.055 -0.000 -0.000) 0.055 8.286 ( -2.006 -0.000 -0.000) 2.006 ======================= Grid point 325 (33/35) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.167 ( -3.167 -3.976 0.000) 5.083 0.191 ( -2.260 -6.361 0.000) 6.751 0.340 ( -9.191 -2.427 -0.000) 9.506 0.748 ( 1.529 0.637 0.000) 1.657 0.796 ( 1.742 -5.605 0.000) 5.870 0.909 ( -6.311 0.863 -0.000) 6.369 1.377 ( 2.000 2.292 -0.000) 3.042 1.390 ( 1.949 0.805 0.000) 2.108 1.505 ( -4.294 -1.975 -0.000) 4.727 1.901 ( 1.874 0.461 0.000) 1.930 1.915 ( 0.448 0.183 0.000) 0.484 1.924 ( 0.253 -0.907 0.000) 0.941 2.598 ( 0.285 -0.223 0.000) 0.362 2.613 ( -0.886 0.169 -0.000) 0.902 2.615 ( -0.795 -0.068 -0.000) 0.798 2.913 ( 1.510 1.267 0.000) 1.972 2.919 ( 1.286 0.539 0.000) 1.394 2.934 ( 0.154 0.111 0.000) 0.189 3.113 ( 2.754 1.982 0.000) 3.393 3.123 ( 2.395 1.063 0.000) 2.620 7.414 ( -0.057 -0.033 -0.000) 0.066 8.238 ( 0.095 0.480 -0.000) 0.489 8.242 ( -0.080 -0.009 -0.000) 0.081 8.266 ( -1.380 -0.588 -0.000) 1.500 ======================= Grid point 335 (34/35) ======================= q-point: (-0.44 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.120 ( -1.780 -1.780 1.780) 3.083 0.233 ( -6.539 -6.539 1.811) 9.424 0.233 ( -3.387 -3.387 8.115) 9.424 0.808 ( -2.198 -2.198 -0.919) 3.241 0.808 ( -0.120 -0.120 3.237) 3.241 0.813 ( -1.582 -1.582 1.582) 2.740 1.396 ( 1.056 1.056 -1.678) 2.246 1.396 ( 1.471 1.471 -0.848) 2.246 1.474 ( -1.939 -1.939 1.939) 3.359 1.916 ( 0.371 0.371 -0.406) 0.664 1.916 ( 0.395 0.395 -0.360) 0.664 1.928 ( -0.408 -0.408 0.408) 0.706 2.603 ( -0.224 -0.224 -0.194) 0.372 2.603 ( 0.055 0.055 0.364) 0.372 2.609 ( -0.383 -0.383 0.383) 0.663 2.927 ( 0.677 0.677 -0.830) 1.267 2.927 ( 0.779 0.779 -0.626) 1.267 2.933 ( 0.295 0.295 -0.295) 0.510 3.137 ( 1.400 1.400 -1.730) 2.629 3.137 ( 1.620 1.620 -1.290) 2.629 7.413 ( -0.027 -0.027 0.027) 0.047 8.233 ( 0.346 0.346 -0.346) 0.599 8.250 ( -0.688 -0.688 -0.015) 0.973 8.250 ( -0.219 -0.219 0.923) 0.973 ======================= Grid point 424 (35/35) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.096 ( -2.325 -0.000 -0.000) 2.325 0.096 ( -2.325 -0.000 -0.000) 2.325 0.179 ( -10.066 -0.000 -0.000) 10.066 0.771 ( 0.935 0.000 0.000) 0.935 0.771 ( 0.935 0.000 0.000) 0.935 0.823 ( -5.700 -0.000 -0.000) 5.700 1.418 ( 1.075 0.000 0.000) 1.075 1.418 ( 1.075 0.000 0.000) 1.075 1.440 ( -2.066 -0.000 -0.000) 2.066 1.920 ( 0.588 0.000 0.000) 0.588 1.923 ( 0.220 0.000 0.000) 0.220 1.923 ( 0.220 0.000 0.000) 0.220 2.598 ( 0.115 0.000 0.000) 0.115 2.603 ( -0.570 -0.000 -0.000) 0.570 2.603 ( -0.570 -0.000 -0.000) 0.570 2.936 ( 0.696 0.000 0.000) 0.696 2.936 ( 0.696 0.000 0.000) 0.696 2.939 ( 0.270 0.000 0.000) 0.270 3.158 ( 1.583 0.000 0.000) 1.583 3.160 ( 1.355 0.000 0.000) 1.355 7.413 ( -0.022 -0.000 -0.000) 0.022 8.240 ( -0.101 -0.000 -0.000) 0.101 8.240 ( -0.101 -0.000 -0.000) 0.101 8.245 ( -0.792 -0.000 -0.000) 0.792 =================== 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 3/17496 10.0 1.463 1.463 1.463 -0.000 0.000 0.000 3/17496 20.0 1.090 1.090 1.090 -0.000 0.000 0.000 3/17496 30.0 0.840 0.840 0.840 -0.000 0.000 0.000 3/17496 40.0 0.669 0.669 0.669 -0.000 0.000 0.000 3/17496 50.0 0.552 0.552 0.552 -0.000 0.000 0.000 3/17496 60.0 0.469 0.469 0.469 -0.000 0.000 0.000 3/17496 70.0 0.407 0.407 0.407 -0.000 0.000 0.000 3/17496 80.0 0.359 0.359 0.359 -0.000 0.000 0.000 3/17496 90.0 0.321 0.321 0.321 -0.000 0.000 0.000 3/17496 100.0 0.291 0.291 0.291 -0.000 0.000 0.000 3/17496 110.0 0.265 0.265 0.265 -0.000 0.000 0.000 3/17496 120.0 0.244 0.244 0.244 -0.000 0.000 0.000 3/17496 130.0 0.226 0.226 0.226 -0.000 0.000 0.000 3/17496 140.0 0.211 0.211 0.211 -0.000 0.000 0.000 3/17496 150.0 0.197 0.197 0.197 -0.000 0.000 0.000 3/17496 160.0 0.185 0.185 0.185 -0.000 0.000 0.000 3/17496 170.0 0.175 0.175 0.175 -0.000 0.000 0.000 3/17496 180.0 0.165 0.165 0.165 -0.000 0.000 0.000 3/17496 190.0 0.157 0.157 0.157 -0.000 0.000 0.000 3/17496 200.0 0.149 0.149 0.149 -0.000 0.000 0.000 3/17496 210.0 0.142 0.142 0.142 -0.000 0.000 0.000 3/17496 220.0 0.136 0.136 0.136 -0.000 0.000 0.000 3/17496 230.0 0.130 0.130 0.130 -0.000 0.000 0.000 3/17496 240.0 0.125 0.125 0.125 -0.000 0.000 0.000 3/17496 250.0 0.120 0.120 0.120 -0.000 0.000 0.000 3/17496 260.0 0.116 0.116 0.116 -0.000 0.000 0.000 3/17496 270.0 0.112 0.112 0.112 -0.000 0.000 0.000 3/17496 280.0 0.108 0.108 0.108 -0.000 0.000 0.000 3/17496 290.0 0.104 0.104 0.104 -0.000 0.000 0.000 3/17496 300.0 0.101 0.101 0.101 -0.000 0.000 0.000 3/17496 310.0 0.098 0.098 0.098 -0.000 0.000 0.000 3/17496 320.0 0.095 0.095 0.095 -0.000 0.000 0.000 3/17496 330.0 0.092 0.092 0.092 -0.000 0.000 0.000 3/17496 340.0 0.089 0.089 0.089 -0.000 0.000 0.000 3/17496 350.0 0.087 0.087 0.087 -0.000 0.000 0.000 3/17496 360.0 0.084 0.084 0.084 -0.000 0.000 0.000 3/17496 370.0 0.082 0.082 0.082 -0.000 0.000 0.000 3/17496 380.0 0.080 0.080 0.080 -0.000 0.000 0.000 3/17496 390.0 0.078 0.078 0.078 -0.000 0.000 0.000 3/17496 400.0 0.076 0.076 0.076 -0.000 0.000 0.000 3/17496 410.0 0.074 0.074 0.074 -0.000 0.000 0.000 3/17496 420.0 0.073 0.073 0.073 -0.000 0.000 0.000 3/17496 430.0 0.071 0.071 0.071 -0.000 0.000 0.000 3/17496 440.0 0.069 0.069 0.069 -0.000 0.000 0.000 3/17496 450.0 0.068 0.068 0.068 -0.000 0.000 0.000 3/17496 460.0 0.067 0.067 0.067 -0.000 0.000 0.000 3/17496 470.0 0.065 0.065 0.065 -0.000 0.000 0.000 3/17496 480.0 0.064 0.064 0.064 -0.000 0.000 0.000 3/17496 490.0 0.063 0.063 0.063 -0.000 0.000 0.000 3/17496 500.0 0.061 0.061 0.061 -0.000 0.000 0.000 3/17496 510.0 0.060 0.060 0.060 -0.000 0.000 0.000 3/17496 520.0 0.059 0.059 0.059 -0.000 0.000 0.000 3/17496 530.0 0.058 0.058 0.058 -0.000 0.000 0.000 3/17496 540.0 0.057 0.057 0.057 -0.000 0.000 0.000 3/17496 550.0 0.056 0.056 0.056 -0.000 0.000 0.000 3/17496 560.0 0.055 0.055 0.055 -0.000 0.000 0.000 3/17496 570.0 0.054 0.054 0.054 -0.000 0.000 0.000 3/17496 580.0 0.053 0.053 0.053 -0.000 0.000 0.000 3/17496 590.0 0.052 0.052 0.052 -0.000 0.000 0.000 3/17496 600.0 0.051 0.051 0.051 -0.000 0.000 0.000 3/17496 610.0 0.051 0.051 0.051 -0.000 0.000 0.000 3/17496 620.0 0.050 0.050 0.050 -0.000 0.000 0.000 3/17496 630.0 0.049 0.049 0.049 -0.000 0.000 0.000 3/17496 640.0 0.048 0.048 0.048 -0.000 0.000 0.000 3/17496 650.0 0.048 0.048 0.048 -0.000 0.000 0.000 3/17496 660.0 0.047 0.047 0.047 -0.000 0.000 0.000 3/17496 670.0 0.046 0.046 0.046 -0.000 0.000 0.000 3/17496 680.0 0.045 0.045 0.045 -0.000 0.000 0.000 3/17496 690.0 0.045 0.045 0.045 -0.000 0.000 0.000 3/17496 700.0 0.044 0.044 0.044 -0.000 0.000 0.000 3/17496 710.0 0.044 0.044 0.044 -0.000 0.000 0.000 3/17496 720.0 0.043 0.043 0.043 -0.000 0.000 0.000 3/17496 730.0 0.042 0.042 0.042 -0.000 0.000 0.000 3/17496 740.0 0.042 0.042 0.042 -0.000 0.000 0.000 3/17496 750.0 0.041 0.041 0.041 -0.000 0.000 0.000 3/17496 760.0 0.041 0.041 0.041 -0.000 0.000 0.000 3/17496 770.0 0.040 0.040 0.040 -0.000 0.000 0.000 3/17496 780.0 0.040 0.040 0.040 -0.000 0.000 0.000 3/17496 790.0 0.039 0.039 0.039 -0.000 0.000 0.000 3/17496 800.0 0.039 0.039 0.039 -0.000 0.000 0.000 3/17496 810.0 0.038 0.038 0.038 -0.000 0.000 0.000 3/17496 820.0 0.038 0.038 0.038 -0.000 0.000 0.000 3/17496 830.0 0.037 0.037 0.037 -0.000 0.000 0.000 3/17496 840.0 0.037 0.037 0.037 -0.000 0.000 0.000 3/17496 850.0 0.037 0.037 0.037 -0.000 0.000 0.000 3/17496 860.0 0.036 0.036 0.036 -0.000 0.000 0.000 3/17496 870.0 0.036 0.036 0.036 -0.000 0.000 0.000 3/17496 880.0 0.035 0.035 0.035 -0.000 0.000 0.000 3/17496 890.0 0.035 0.035 0.035 -0.000 0.000 0.000 3/17496 900.0 0.035 0.035 0.035 -0.000 0.000 0.000 3/17496 910.0 0.034 0.034 0.034 -0.000 0.000 0.000 3/17496 920.0 0.034 0.034 0.034 -0.000 0.000 0.000 3/17496 930.0 0.034 0.034 0.034 -0.000 0.000 0.000 3/17496 940.0 0.033 0.033 0.033 -0.000 0.000 0.000 3/17496 950.0 0.033 0.033 0.033 -0.000 0.000 0.000 3/17496 960.0 0.032 0.032 0.032 -0.000 0.000 0.000 3/17496 970.0 0.032 0.032 0.032 -0.000 0.000 0.000 3/17496 980.0 0.032 0.032 0.032 -0.000 0.000 0.000 3/17496 990.0 0.032 0.032 0.032 -0.000 0.000 0.000 3/17496 1000.0 0.031 0.031 0.031 -0.000 0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:45:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|