----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:40:19]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.599276986463023 0.000000000000000 0.000000000000000 b -3.799638493231511 6.581166920671431 0.000000000000000 c 0.000000000000000 0.000000000000000 4.495076010000000 Atomic positions (fractional): *1 Cl 0.91375411258432 0.61086658322812 0.75000000000000 35.453 2 Cl 0.30288752935620 0.91375411258432 0.25000000000000 35.453 3 Cl 0.08624588741568 0.38913341677188 0.25000000000000 35.453 4 Cl 0.69711247064380 0.08624588741568 0.75000000000000 35.453 5 Cl 0.38913341677188 0.30288752935620 0.75000000000000 35.453 6 Cl 0.61086658322812 0.69711247064380 0.25000000000000 35.453 *7 Ac 0.33333333333333 0.66666666666667 0.75000000000000 227.000 8 Ac 0.66666666666667 0.33333333333333 0.25000000000000 227.000 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.599276986463023 0.000000000000000 0.000000000000000 b -3.799638493231511 6.581166920671431 0.000000000000000 c 0.000000000000000 0.000000000000000 4.495076010000000 Atomic positions (fractional): *1 Cl 0.91375411258432 0.61086658322812 0.75000000000000 35.453 > 1 2 Cl 0.30288752935620 0.91375411258432 0.25000000000000 35.453 > 2 3 Cl 0.08624588741568 0.38913341677188 0.25000000000000 35.453 > 3 4 Cl 0.69711247064380 0.08624588741568 0.75000000000000 35.453 > 4 5 Cl 0.38913341677188 0.30288752935620 0.75000000000000 35.453 > 5 6 Cl 0.61086658322812 0.69711247064380 0.25000000000000 35.453 > 6 *7 Ac 0.33333333333333 0.66666666666667 0.75000000000000 227.000 > 7 8 Ac 0.66666666666667 0.33333333333333 0.25000000000000 227.000 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.198553972926046 0.000000000000000 0.000000000000000 b -7.599276986463022 13.162333841342862 0.000000000000000 c 0.000000000000000 0.000000000000000 17.980304040000000 Atomic positions (fractional): *1 Cl 0.45687705629216 0.30543329161406 0.18750000000000 35.453 > 1 2 Cl 0.95687705629216 0.30543329161406 0.18750000000000 35.453 > 1 3 Cl 0.45687705629216 0.80543329161406 0.18750000000000 35.453 > 1 4 Cl 0.95687705629216 0.80543329161406 0.18750000000000 35.453 > 1 5 Cl 0.45687705629216 0.30543329161406 0.43750000000000 35.453 > 1 6 Cl 0.95687705629216 0.30543329161406 0.43750000000000 35.453 > 1 7 Cl 0.45687705629216 0.80543329161406 0.43750000000000 35.453 > 1 8 Cl 0.95687705629216 0.80543329161406 0.43750000000000 35.453 > 1 9 Cl 0.45687705629216 0.30543329161406 0.68750000000000 35.453 > 1 10 Cl 0.95687705629216 0.30543329161406 0.68750000000000 35.453 > 1 11 Cl 0.45687705629216 0.80543329161406 0.68750000000000 35.453 > 1 12 Cl 0.95687705629216 0.80543329161406 0.68750000000000 35.453 > 1 13 Cl 0.45687705629216 0.30543329161406 0.93750000000000 35.453 > 1 14 Cl 0.95687705629216 0.30543329161406 0.93750000000000 35.453 > 1 15 Cl 0.45687705629216 0.80543329161406 0.93750000000000 35.453 > 1 16 Cl 0.95687705629216 0.80543329161406 0.93750000000000 35.453 > 1 17 Cl 0.15144376467810 0.45687705629216 0.06250000000000 35.453 > 2 18 Cl 0.65144376467810 0.45687705629216 0.06250000000000 35.453 > 2 19 Cl 0.15144376467810 0.95687705629216 0.06250000000000 35.453 > 2 20 Cl 0.65144376467810 0.95687705629216 0.06250000000000 35.453 > 2 21 Cl 0.15144376467810 0.45687705629216 0.31250000000000 35.453 > 2 22 Cl 0.65144376467810 0.45687705629216 0.31250000000000 35.453 > 2 23 Cl 0.15144376467810 0.95687705629216 0.31250000000000 35.453 > 2 24 Cl 0.65144376467810 0.95687705629216 0.31250000000000 35.453 > 2 25 Cl 0.15144376467810 0.45687705629216 0.56250000000000 35.453 > 2 26 Cl 0.65144376467810 0.45687705629216 0.56250000000000 35.453 > 2 27 Cl 0.15144376467810 0.95687705629216 0.56250000000000 35.453 > 2 28 Cl 0.65144376467810 0.95687705629216 0.56250000000000 35.453 > 2 29 Cl 0.15144376467810 0.45687705629216 0.81250000000000 35.453 > 2 30 Cl 0.65144376467810 0.45687705629216 0.81250000000000 35.453 > 2 31 Cl 0.15144376467810 0.95687705629216 0.81250000000000 35.453 > 2 32 Cl 0.65144376467810 0.95687705629216 0.81250000000000 35.453 > 2 33 Cl 0.04312294370784 0.19456670838594 0.06250000000000 35.453 > 3 34 Cl 0.54312294370784 0.19456670838594 0.06250000000000 35.453 > 3 35 Cl 0.04312294370784 0.69456670838594 0.06250000000000 35.453 > 3 36 Cl 0.54312294370784 0.69456670838594 0.06250000000000 35.453 > 3 37 Cl 0.04312294370784 0.19456670838594 0.31250000000000 35.453 > 3 38 Cl 0.54312294370784 0.19456670838594 0.31250000000000 35.453 > 3 39 Cl 0.04312294370784 0.69456670838594 0.31250000000000 35.453 > 3 40 Cl 0.54312294370784 0.69456670838594 0.31250000000000 35.453 > 3 41 Cl 0.04312294370784 0.19456670838594 0.56250000000000 35.453 > 3 42 Cl 0.54312294370784 0.19456670838594 0.56250000000000 35.453 > 3 43 Cl 0.04312294370784 0.69456670838594 0.56250000000000 35.453 > 3 44 Cl 0.54312294370784 0.69456670838594 0.56250000000000 35.453 > 3 45 Cl 0.04312294370784 0.19456670838594 0.81250000000000 35.453 > 3 46 Cl 0.54312294370784 0.19456670838594 0.81250000000000 35.453 > 3 47 Cl 0.04312294370784 0.69456670838594 0.81250000000000 35.453 > 3 48 Cl 0.54312294370784 0.69456670838594 0.81250000000000 35.453 > 3 49 Cl 0.34855623532190 0.04312294370784 0.18750000000000 35.453 > 4 50 Cl 0.84855623532190 0.04312294370784 0.18750000000000 35.453 > 4 51 Cl 0.34855623532190 0.54312294370784 0.18750000000000 35.453 > 4 52 Cl 0.84855623532190 0.54312294370784 0.18750000000000 35.453 > 4 53 Cl 0.34855623532190 0.04312294370784 0.43750000000000 35.453 > 4 54 Cl 0.84855623532190 0.04312294370784 0.43750000000000 35.453 > 4 55 Cl 0.34855623532190 0.54312294370784 0.43750000000000 35.453 > 4 56 Cl 0.84855623532190 0.54312294370784 0.43750000000000 35.453 > 4 57 Cl 0.34855623532190 0.04312294370784 0.68750000000000 35.453 > 4 58 Cl 0.84855623532190 0.04312294370784 0.68750000000000 35.453 > 4 59 Cl 0.34855623532190 0.54312294370784 0.68750000000000 35.453 > 4 60 Cl 0.84855623532190 0.54312294370784 0.68750000000000 35.453 > 4 61 Cl 0.34855623532190 0.04312294370784 0.93750000000000 35.453 > 4 62 Cl 0.84855623532190 0.04312294370784 0.93750000000000 35.453 > 4 63 Cl 0.34855623532190 0.54312294370784 0.93750000000000 35.453 > 4 64 Cl 0.84855623532190 0.54312294370784 0.93750000000000 35.453 > 4 65 Cl 0.19456670838594 0.15144376467810 0.18750000000000 35.453 > 5 66 Cl 0.69456670838594 0.15144376467810 0.18750000000000 35.453 > 5 67 Cl 0.19456670838594 0.65144376467810 0.18750000000000 35.453 > 5 68 Cl 0.69456670838594 0.65144376467810 0.18750000000000 35.453 > 5 69 Cl 0.19456670838594 0.15144376467810 0.43750000000000 35.453 > 5 70 Cl 0.69456670838594 0.15144376467810 0.43750000000000 35.453 > 5 71 Cl 0.19456670838594 0.65144376467810 0.43750000000000 35.453 > 5 72 Cl 0.69456670838594 0.65144376467810 0.43750000000000 35.453 > 5 73 Cl 0.19456670838594 0.15144376467810 0.68750000000000 35.453 > 5 74 Cl 0.69456670838594 0.15144376467810 0.68750000000000 35.453 > 5 75 Cl 0.19456670838594 0.65144376467810 0.68750000000000 35.453 > 5 76 Cl 0.69456670838594 0.65144376467810 0.68750000000000 35.453 > 5 77 Cl 0.19456670838594 0.15144376467810 0.93750000000000 35.453 > 5 78 Cl 0.69456670838594 0.15144376467810 0.93750000000000 35.453 > 5 79 Cl 0.19456670838594 0.65144376467810 0.93750000000000 35.453 > 5 80 Cl 0.69456670838594 0.65144376467810 0.93750000000000 35.453 > 5 81 Cl 0.30543329161406 0.34855623532190 0.06250000000000 35.453 > 6 82 Cl 0.80543329161406 0.34855623532190 0.06250000000000 35.453 > 6 83 Cl 0.30543329161406 0.84855623532190 0.06250000000000 35.453 > 6 84 Cl 0.80543329161406 0.84855623532190 0.06250000000000 35.453 > 6 85 Cl 0.30543329161406 0.34855623532190 0.31250000000000 35.453 > 6 86 Cl 0.80543329161406 0.34855623532190 0.31250000000000 35.453 > 6 87 Cl 0.30543329161406 0.84855623532190 0.31250000000000 35.453 > 6 88 Cl 0.80543329161406 0.84855623532190 0.31250000000000 35.453 > 6 89 Cl 0.30543329161406 0.34855623532190 0.56250000000000 35.453 > 6 90 Cl 0.80543329161406 0.34855623532190 0.56250000000000 35.453 > 6 91 Cl 0.30543329161406 0.84855623532190 0.56250000000000 35.453 > 6 92 Cl 0.80543329161406 0.84855623532190 0.56250000000000 35.453 > 6 93 Cl 0.30543329161406 0.34855623532190 0.81250000000000 35.453 > 6 94 Cl 0.80543329161406 0.34855623532190 0.81250000000000 35.453 > 6 95 Cl 0.30543329161406 0.84855623532190 0.81250000000000 35.453 > 6 96 Cl 0.80543329161406 0.84855623532190 0.81250000000000 35.453 > 6 *97 Ac 0.16666666666667 0.33333333333333 0.18750000000000 227.000 > 7 98 Ac 0.66666666666667 0.33333333333333 0.18750000000000 227.000 > 7 99 Ac 0.16666666666667 0.83333333333333 0.18750000000000 227.000 > 7 100 Ac 0.66666666666667 0.83333333333333 0.18750000000000 227.000 > 7 101 Ac 0.16666666666667 0.33333333333333 0.43750000000000 227.000 > 7 102 Ac 0.66666666666667 0.33333333333333 0.43750000000000 227.000 > 7 103 Ac 0.16666666666667 0.83333333333333 0.43750000000000 227.000 > 7 104 Ac 0.66666666666667 0.83333333333333 0.43750000000000 227.000 > 7 105 Ac 0.16666666666667 0.33333333333333 0.68750000000000 227.000 > 7 106 Ac 0.66666666666667 0.33333333333333 0.68750000000000 227.000 > 7 107 Ac 0.16666666666667 0.83333333333333 0.68750000000000 227.000 > 7 108 Ac 0.66666666666667 0.83333333333333 0.68750000000000 227.000 > 7 109 Ac 0.16666666666667 0.33333333333333 0.93750000000000 227.000 > 7 110 Ac 0.66666666666667 0.33333333333333 0.93750000000000 227.000 > 7 111 Ac 0.16666666666667 0.83333333333333 0.93750000000000 227.000 > 7 112 Ac 0.66666666666667 0.83333333333333 0.93750000000000 227.000 > 7 113 Ac 0.33333333333333 0.16666666666667 0.06250000000000 227.000 > 8 114 Ac 0.83333333333333 0.16666666666667 0.06250000000000 227.000 > 8 115 Ac 0.33333333333333 0.66666666666667 0.06250000000000 227.000 > 8 116 Ac 0.83333333333333 0.66666666666667 0.06250000000000 227.000 > 8 117 Ac 0.33333333333333 0.16666666666667 0.31250000000000 227.000 > 8 118 Ac 0.83333333333333 0.16666666666667 0.31250000000000 227.000 > 8 119 Ac 0.33333333333333 0.66666666666667 0.31250000000000 227.000 > 8 120 Ac 0.83333333333333 0.66666666666667 0.31250000000000 227.000 > 8 121 Ac 0.33333333333333 0.16666666666667 0.56250000000000 227.000 > 8 122 Ac 0.83333333333333 0.16666666666667 0.56250000000000 227.000 > 8 123 Ac 0.33333333333333 0.66666666666667 0.56250000000000 227.000 > 8 124 Ac 0.83333333333333 0.66666666666667 0.56250000000000 227.000 > 8 125 Ac 0.33333333333333 0.16666666666667 0.81250000000000 227.000 > 8 126 Ac 0.83333333333333 0.16666666666667 0.81250000000000 227.000 > 8 127 Ac 0.33333333333333 0.66666666666667 0.81250000000000 227.000 > 8 128 Ac 0.83333333333333 0.66666666666667 0.81250000000000 227.000 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4305002 -0.0000003 0.0000000 0.0000003 3.4305002 0.0000000 0.0000000 0.0000000 3.7095981 -------------------------- Born effective charges -------------------------- 1 Cl -1.5165652 -0.4791681 0.0000000 -0.4666088 -0.9366946 0.0000000 0.0000000 0.0000000 -1.4801445 2 Cl -0.6721289 -0.0209268 0.0000000 -0.0083675 -1.7811310 0.0000000 0.0000000 0.0000000 -1.4801445 3 Cl -1.5165652 -0.4791681 0.0000000 -0.4666088 -0.9366946 0.0000000 0.0000000 0.0000000 -1.4801445 4 Cl -0.6721289 -0.0209268 0.0000000 -0.0083675 -1.7811310 0.0000000 0.0000000 0.0000000 -1.4801445 5 Cl -1.4911957 0.4812559 0.0000000 0.4938152 -0.9620642 0.0000000 0.0000000 0.0000000 -1.4801445 6 Cl -1.4911957 0.4812559 0.0000000 0.4938152 -0.9620642 0.0000000 0.0000000 0.0000000 -1.4801445 7 Ac 3.6798898 0.0188390 0.0000000 -0.0188390 3.6798898 0.0000000 0.0000000 0.0000000 4.4404336 8 Ac 3.6798898 0.0188390 0.0000000 -0.0188390 3.6798898 0.0000000 0.0000000 0.0000000 4.4404336 ---------------------------------------------------------------------------- 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: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 205 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 70 Use standard eigh solver. Tree of FC basis block matrices: - (436, 429), data: False |-- (70, 68), data: True |-- (126, 126), data: True |-- (240, 235), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.018 Solver_block: 80 / 80 - Time: 0.356 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.382 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 205 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 70 Use standard eigh solver. Tree of FC basis block matrices: - (436, 429), data: False |-- (70, 68), data: True |-- (126, 126), data: True |-- (240, 235), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:40:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:40:25]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.599276986463023 0.000000000000000 0.000000000000000 b -3.799638493231511 6.581166920671431 0.000000000000000 c 0.000000000000000 0.000000000000000 4.495076010000000 Atomic positions (fractional): 1 Cl 0.91375411258432 0.61086658322812 0.75000000000000 35.453 2 Cl 0.30288752935620 0.91375411258432 0.25000000000000 35.453 3 Cl 0.08624588741568 0.38913341677188 0.25000000000000 35.453 4 Cl 0.69711247064380 0.08624588741568 0.75000000000000 35.453 5 Cl 0.38913341677188 0.30288752935620 0.75000000000000 35.453 6 Cl 0.61086658322812 0.69711247064380 0.25000000000000 35.453 7 Ac 0.33333333333333 0.66666666666667 0.75000000000000 227.000 8 Ac 0.66666666666667 0.33333333333333 0.25000000000000 227.000 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.198553972926046 0.000000000000000 0.000000000000000 b -7.599276986463022 13.162333841342862 0.000000000000000 c 0.000000000000000 0.000000000000000 17.980304040000000 Atomic positions (fractional): 1 Cl 0.45687705629216 0.30543329161406 0.18750000000000 35.453 > 1 2 Cl 0.95687705629216 0.30543329161406 0.18750000000000 35.453 > 1 3 Cl 0.45687705629216 0.80543329161406 0.18750000000000 35.453 > 1 4 Cl 0.95687705629216 0.80543329161406 0.18750000000000 35.453 > 1 5 Cl 0.45687705629216 0.30543329161406 0.43750000000000 35.453 > 1 6 Cl 0.95687705629216 0.30543329161406 0.43750000000000 35.453 > 1 7 Cl 0.45687705629216 0.80543329161406 0.43750000000000 35.453 > 1 8 Cl 0.95687705629216 0.80543329161406 0.43750000000000 35.453 > 1 9 Cl 0.45687705629216 0.30543329161406 0.68750000000000 35.453 > 1 10 Cl 0.95687705629216 0.30543329161406 0.68750000000000 35.453 > 1 11 Cl 0.45687705629216 0.80543329161406 0.68750000000000 35.453 > 1 12 Cl 0.95687705629216 0.80543329161406 0.68750000000000 35.453 > 1 13 Cl 0.45687705629216 0.30543329161406 0.93750000000000 35.453 > 1 14 Cl 0.95687705629216 0.30543329161406 0.93750000000000 35.453 > 1 15 Cl 0.45687705629216 0.80543329161406 0.93750000000000 35.453 > 1 16 Cl 0.95687705629216 0.80543329161406 0.93750000000000 35.453 > 1 17 Cl 0.15144376467810 0.45687705629216 0.06250000000000 35.453 > 17 18 Cl 0.65144376467810 0.45687705629216 0.06250000000000 35.453 > 17 19 Cl 0.15144376467810 0.95687705629216 0.06250000000000 35.453 > 17 20 Cl 0.65144376467810 0.95687705629216 0.06250000000000 35.453 > 17 21 Cl 0.15144376467810 0.45687705629216 0.31250000000000 35.453 > 17 22 Cl 0.65144376467810 0.45687705629216 0.31250000000000 35.453 > 17 23 Cl 0.15144376467810 0.95687705629216 0.31250000000000 35.453 > 17 24 Cl 0.65144376467810 0.95687705629216 0.31250000000000 35.453 > 17 25 Cl 0.15144376467810 0.45687705629216 0.56250000000000 35.453 > 17 26 Cl 0.65144376467810 0.45687705629216 0.56250000000000 35.453 > 17 27 Cl 0.15144376467810 0.95687705629216 0.56250000000000 35.453 > 17 28 Cl 0.65144376467810 0.95687705629216 0.56250000000000 35.453 > 17 29 Cl 0.15144376467810 0.45687705629216 0.81250000000000 35.453 > 17 30 Cl 0.65144376467810 0.45687705629216 0.81250000000000 35.453 > 17 31 Cl 0.15144376467810 0.95687705629216 0.81250000000000 35.453 > 17 32 Cl 0.65144376467810 0.95687705629216 0.81250000000000 35.453 > 17 33 Cl 0.04312294370784 0.19456670838594 0.06250000000000 35.453 > 33 34 Cl 0.54312294370784 0.19456670838594 0.06250000000000 35.453 > 33 35 Cl 0.04312294370784 0.69456670838594 0.06250000000000 35.453 > 33 36 Cl 0.54312294370784 0.69456670838594 0.06250000000000 35.453 > 33 37 Cl 0.04312294370784 0.19456670838594 0.31250000000000 35.453 > 33 38 Cl 0.54312294370784 0.19456670838594 0.31250000000000 35.453 > 33 39 Cl 0.04312294370784 0.69456670838594 0.31250000000000 35.453 > 33 40 Cl 0.54312294370784 0.69456670838594 0.31250000000000 35.453 > 33 41 Cl 0.04312294370784 0.19456670838594 0.56250000000000 35.453 > 33 42 Cl 0.54312294370784 0.19456670838594 0.56250000000000 35.453 > 33 43 Cl 0.04312294370784 0.69456670838594 0.56250000000000 35.453 > 33 44 Cl 0.54312294370784 0.69456670838594 0.56250000000000 35.453 > 33 45 Cl 0.04312294370784 0.19456670838594 0.81250000000000 35.453 > 33 46 Cl 0.54312294370784 0.19456670838594 0.81250000000000 35.453 > 33 47 Cl 0.04312294370784 0.69456670838594 0.81250000000000 35.453 > 33 48 Cl 0.54312294370784 0.69456670838594 0.81250000000000 35.453 > 33 49 Cl 0.34855623532190 0.04312294370784 0.18750000000000 35.453 > 49 50 Cl 0.84855623532190 0.04312294370784 0.18750000000000 35.453 > 49 51 Cl 0.34855623532190 0.54312294370784 0.18750000000000 35.453 > 49 52 Cl 0.84855623532190 0.54312294370784 0.18750000000000 35.453 > 49 53 Cl 0.34855623532190 0.04312294370784 0.43750000000000 35.453 > 49 54 Cl 0.84855623532190 0.04312294370784 0.43750000000000 35.453 > 49 55 Cl 0.34855623532190 0.54312294370784 0.43750000000000 35.453 > 49 56 Cl 0.84855623532190 0.54312294370784 0.43750000000000 35.453 > 49 57 Cl 0.34855623532190 0.04312294370784 0.68750000000000 35.453 > 49 58 Cl 0.84855623532190 0.04312294370784 0.68750000000000 35.453 > 49 59 Cl 0.34855623532190 0.54312294370784 0.68750000000000 35.453 > 49 60 Cl 0.84855623532190 0.54312294370784 0.68750000000000 35.453 > 49 61 Cl 0.34855623532190 0.04312294370784 0.93750000000000 35.453 > 49 62 Cl 0.84855623532190 0.04312294370784 0.93750000000000 35.453 > 49 63 Cl 0.34855623532190 0.54312294370784 0.93750000000000 35.453 > 49 64 Cl 0.84855623532190 0.54312294370784 0.93750000000000 35.453 > 49 65 Cl 0.19456670838594 0.15144376467810 0.18750000000000 35.453 > 65 66 Cl 0.69456670838594 0.15144376467810 0.18750000000000 35.453 > 65 67 Cl 0.19456670838594 0.65144376467810 0.18750000000000 35.453 > 65 68 Cl 0.69456670838594 0.65144376467810 0.18750000000000 35.453 > 65 69 Cl 0.19456670838594 0.15144376467810 0.43750000000000 35.453 > 65 70 Cl 0.69456670838594 0.15144376467810 0.43750000000000 35.453 > 65 71 Cl 0.19456670838594 0.65144376467810 0.43750000000000 35.453 > 65 72 Cl 0.69456670838594 0.65144376467810 0.43750000000000 35.453 > 65 73 Cl 0.19456670838594 0.15144376467810 0.68750000000000 35.453 > 65 74 Cl 0.69456670838594 0.15144376467810 0.68750000000000 35.453 > 65 75 Cl 0.19456670838594 0.65144376467810 0.68750000000000 35.453 > 65 76 Cl 0.69456670838594 0.65144376467810 0.68750000000000 35.453 > 65 77 Cl 0.19456670838594 0.15144376467810 0.93750000000000 35.453 > 65 78 Cl 0.69456670838594 0.15144376467810 0.93750000000000 35.453 > 65 79 Cl 0.19456670838594 0.65144376467810 0.93750000000000 35.453 > 65 80 Cl 0.69456670838594 0.65144376467810 0.93750000000000 35.453 > 65 81 Cl 0.30543329161406 0.34855623532190 0.06250000000000 35.453 > 81 82 Cl 0.80543329161406 0.34855623532190 0.06250000000000 35.453 > 81 83 Cl 0.30543329161406 0.84855623532190 0.06250000000000 35.453 > 81 84 Cl 0.80543329161406 0.84855623532190 0.06250000000000 35.453 > 81 85 Cl 0.30543329161406 0.34855623532190 0.31250000000000 35.453 > 81 86 Cl 0.80543329161406 0.34855623532190 0.31250000000000 35.453 > 81 87 Cl 0.30543329161406 0.84855623532190 0.31250000000000 35.453 > 81 88 Cl 0.80543329161406 0.84855623532190 0.31250000000000 35.453 > 81 89 Cl 0.30543329161406 0.34855623532190 0.56250000000000 35.453 > 81 90 Cl 0.80543329161406 0.34855623532190 0.56250000000000 35.453 > 81 91 Cl 0.30543329161406 0.84855623532190 0.56250000000000 35.453 > 81 92 Cl 0.80543329161406 0.84855623532190 0.56250000000000 35.453 > 81 93 Cl 0.30543329161406 0.34855623532190 0.81250000000000 35.453 > 81 94 Cl 0.80543329161406 0.34855623532190 0.81250000000000 35.453 > 81 95 Cl 0.30543329161406 0.84855623532190 0.81250000000000 35.453 > 81 96 Cl 0.80543329161406 0.84855623532190 0.81250000000000 35.453 > 81 97 Ac 0.16666666666667 0.33333333333333 0.18750000000000 227.000 > 97 98 Ac 0.66666666666667 0.33333333333333 0.18750000000000 227.000 > 97 99 Ac 0.16666666666667 0.83333333333333 0.18750000000000 227.000 > 97 100 Ac 0.66666666666667 0.83333333333333 0.18750000000000 227.000 > 97 101 Ac 0.16666666666667 0.33333333333333 0.43750000000000 227.000 > 97 102 Ac 0.66666666666667 0.33333333333333 0.43750000000000 227.000 > 97 103 Ac 0.16666666666667 0.83333333333333 0.43750000000000 227.000 > 97 104 Ac 0.66666666666667 0.83333333333333 0.43750000000000 227.000 > 97 105 Ac 0.16666666666667 0.33333333333333 0.68750000000000 227.000 > 97 106 Ac 0.66666666666667 0.33333333333333 0.68750000000000 227.000 > 97 107 Ac 0.16666666666667 0.83333333333333 0.68750000000000 227.000 > 97 108 Ac 0.66666666666667 0.83333333333333 0.68750000000000 227.000 > 97 109 Ac 0.16666666666667 0.33333333333333 0.93750000000000 227.000 > 97 110 Ac 0.66666666666667 0.33333333333333 0.93750000000000 227.000 > 97 111 Ac 0.16666666666667 0.83333333333333 0.93750000000000 227.000 > 97 112 Ac 0.66666666666667 0.83333333333333 0.93750000000000 227.000 > 97 113 Ac 0.33333333333333 0.16666666666667 0.06250000000000 227.000 > 113 114 Ac 0.83333333333333 0.16666666666667 0.06250000000000 227.000 > 113 115 Ac 0.33333333333333 0.66666666666667 0.06250000000000 227.000 > 113 116 Ac 0.83333333333333 0.66666666666667 0.06250000000000 227.000 > 113 117 Ac 0.33333333333333 0.16666666666667 0.31250000000000 227.000 > 113 118 Ac 0.83333333333333 0.16666666666667 0.31250000000000 227.000 > 113 119 Ac 0.33333333333333 0.66666666666667 0.31250000000000 227.000 > 113 120 Ac 0.83333333333333 0.66666666666667 0.31250000000000 227.000 > 113 121 Ac 0.33333333333333 0.16666666666667 0.56250000000000 227.000 > 113 122 Ac 0.83333333333333 0.16666666666667 0.56250000000000 227.000 > 113 123 Ac 0.33333333333333 0.66666666666667 0.56250000000000 227.000 > 113 124 Ac 0.83333333333333 0.66666666666667 0.56250000000000 227.000 > 113 125 Ac 0.33333333333333 0.16666666666667 0.81250000000000 227.000 > 113 126 Ac 0.83333333333333 0.16666666666667 0.81250000000000 227.000 > 113 127 Ac 0.33333333333333 0.66666666666667 0.81250000000000 227.000 > 113 128 Ac 0.83333333333333 0.66666666666667 0.81250000000000 227.000 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4305002 -0.0000003 0.0000000 0.0000003 3.4305002 0.0000000 0.0000000 0.0000000 3.7095981 -------------------------- Born effective charges -------------------------- 1 Cl -1.5165652 -0.4791681 0.0000000 -0.4666088 -0.9366946 0.0000000 0.0000000 0.0000000 -1.4801445 2 Cl -0.6721289 -0.0209268 0.0000000 -0.0083675 -1.7811310 0.0000000 0.0000000 0.0000000 -1.4801445 3 Cl -1.5165652 -0.4791681 0.0000000 -0.4666088 -0.9366946 0.0000000 0.0000000 0.0000000 -1.4801445 4 Cl -0.6721289 -0.0209268 0.0000000 -0.0083675 -1.7811310 0.0000000 0.0000000 0.0000000 -1.4801445 5 Cl -1.4911957 0.4812559 0.0000000 0.4938152 -0.9620642 0.0000000 0.0000000 0.0000000 -1.4801445 6 Cl -1.4911957 0.4812559 0.0000000 0.4938152 -0.9620642 0.0000000 0.0000000 0.0000000 -1.4801445 7 Ac 3.6798898 0.0188390 0.0000000 -0.0188390 3.6798898 0.0000000 0.0000000 0.0000000 4.4404336 8 Ac 3.6798898 0.0188390 0.0000000 -0.0188390 3.6798898 0.0000000 0.0000000 0.0000000 4.4404336 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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: 0.00000021 (xxx) 0.00000021 (xxx) 0.00000021 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000006 (xy) -0.00000006 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:40:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:40:33]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.599276986463023 0.000000000000000 0.000000000000000 b -3.799638493231511 6.581166920671431 0.000000000000000 c 0.000000000000000 0.000000000000000 4.495076010000000 Atomic positions (fractional): 1 Cl 0.91375411258432 0.61086658322812 0.75000000000000 35.453 2 Cl 0.30288752935620 0.91375411258432 0.25000000000000 35.453 3 Cl 0.08624588741568 0.38913341677188 0.25000000000000 35.453 4 Cl 0.69711247064380 0.08624588741568 0.75000000000000 35.453 5 Cl 0.38913341677188 0.30288752935620 0.75000000000000 35.453 6 Cl 0.61086658322812 0.69711247064380 0.25000000000000 35.453 7 Ac 0.33333333333333 0.66666666666667 0.75000000000000 227.000 8 Ac 0.66666666666667 0.33333333333333 0.25000000000000 227.000 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.198553972926046 0.000000000000000 0.000000000000000 b -7.599276986463022 13.162333841342862 0.000000000000000 c 0.000000000000000 0.000000000000000 17.980304040000000 Atomic positions (fractional): 1 Cl 0.45687705629216 0.30543329161406 0.18750000000000 35.453 > 1 2 Cl 0.95687705629216 0.30543329161406 0.18750000000000 35.453 > 1 3 Cl 0.45687705629216 0.80543329161406 0.18750000000000 35.453 > 1 4 Cl 0.95687705629216 0.80543329161406 0.18750000000000 35.453 > 1 5 Cl 0.45687705629216 0.30543329161406 0.43750000000000 35.453 > 1 6 Cl 0.95687705629216 0.30543329161406 0.43750000000000 35.453 > 1 7 Cl 0.45687705629216 0.80543329161406 0.43750000000000 35.453 > 1 8 Cl 0.95687705629216 0.80543329161406 0.43750000000000 35.453 > 1 9 Cl 0.45687705629216 0.30543329161406 0.68750000000000 35.453 > 1 10 Cl 0.95687705629216 0.30543329161406 0.68750000000000 35.453 > 1 11 Cl 0.45687705629216 0.80543329161406 0.68750000000000 35.453 > 1 12 Cl 0.95687705629216 0.80543329161406 0.68750000000000 35.453 > 1 13 Cl 0.45687705629216 0.30543329161406 0.93750000000000 35.453 > 1 14 Cl 0.95687705629216 0.30543329161406 0.93750000000000 35.453 > 1 15 Cl 0.45687705629216 0.80543329161406 0.93750000000000 35.453 > 1 16 Cl 0.95687705629216 0.80543329161406 0.93750000000000 35.453 > 1 17 Cl 0.15144376467810 0.45687705629216 0.06250000000000 35.453 > 17 18 Cl 0.65144376467810 0.45687705629216 0.06250000000000 35.453 > 17 19 Cl 0.15144376467810 0.95687705629216 0.06250000000000 35.453 > 17 20 Cl 0.65144376467810 0.95687705629216 0.06250000000000 35.453 > 17 21 Cl 0.15144376467810 0.45687705629216 0.31250000000000 35.453 > 17 22 Cl 0.65144376467810 0.45687705629216 0.31250000000000 35.453 > 17 23 Cl 0.15144376467810 0.95687705629216 0.31250000000000 35.453 > 17 24 Cl 0.65144376467810 0.95687705629216 0.31250000000000 35.453 > 17 25 Cl 0.15144376467810 0.45687705629216 0.56250000000000 35.453 > 17 26 Cl 0.65144376467810 0.45687705629216 0.56250000000000 35.453 > 17 27 Cl 0.15144376467810 0.95687705629216 0.56250000000000 35.453 > 17 28 Cl 0.65144376467810 0.95687705629216 0.56250000000000 35.453 > 17 29 Cl 0.15144376467810 0.45687705629216 0.81250000000000 35.453 > 17 30 Cl 0.65144376467810 0.45687705629216 0.81250000000000 35.453 > 17 31 Cl 0.15144376467810 0.95687705629216 0.81250000000000 35.453 > 17 32 Cl 0.65144376467810 0.95687705629216 0.81250000000000 35.453 > 17 33 Cl 0.04312294370784 0.19456670838594 0.06250000000000 35.453 > 33 34 Cl 0.54312294370784 0.19456670838594 0.06250000000000 35.453 > 33 35 Cl 0.04312294370784 0.69456670838594 0.06250000000000 35.453 > 33 36 Cl 0.54312294370784 0.69456670838594 0.06250000000000 35.453 > 33 37 Cl 0.04312294370784 0.19456670838594 0.31250000000000 35.453 > 33 38 Cl 0.54312294370784 0.19456670838594 0.31250000000000 35.453 > 33 39 Cl 0.04312294370784 0.69456670838594 0.31250000000000 35.453 > 33 40 Cl 0.54312294370784 0.69456670838594 0.31250000000000 35.453 > 33 41 Cl 0.04312294370784 0.19456670838594 0.56250000000000 35.453 > 33 42 Cl 0.54312294370784 0.19456670838594 0.56250000000000 35.453 > 33 43 Cl 0.04312294370784 0.69456670838594 0.56250000000000 35.453 > 33 44 Cl 0.54312294370784 0.69456670838594 0.56250000000000 35.453 > 33 45 Cl 0.04312294370784 0.19456670838594 0.81250000000000 35.453 > 33 46 Cl 0.54312294370784 0.19456670838594 0.81250000000000 35.453 > 33 47 Cl 0.04312294370784 0.69456670838594 0.81250000000000 35.453 > 33 48 Cl 0.54312294370784 0.69456670838594 0.81250000000000 35.453 > 33 49 Cl 0.34855623532190 0.04312294370784 0.18750000000000 35.453 > 49 50 Cl 0.84855623532190 0.04312294370784 0.18750000000000 35.453 > 49 51 Cl 0.34855623532190 0.54312294370784 0.18750000000000 35.453 > 49 52 Cl 0.84855623532190 0.54312294370784 0.18750000000000 35.453 > 49 53 Cl 0.34855623532190 0.04312294370784 0.43750000000000 35.453 > 49 54 Cl 0.84855623532190 0.04312294370784 0.43750000000000 35.453 > 49 55 Cl 0.34855623532190 0.54312294370784 0.43750000000000 35.453 > 49 56 Cl 0.84855623532190 0.54312294370784 0.43750000000000 35.453 > 49 57 Cl 0.34855623532190 0.04312294370784 0.68750000000000 35.453 > 49 58 Cl 0.84855623532190 0.04312294370784 0.68750000000000 35.453 > 49 59 Cl 0.34855623532190 0.54312294370784 0.68750000000000 35.453 > 49 60 Cl 0.84855623532190 0.54312294370784 0.68750000000000 35.453 > 49 61 Cl 0.34855623532190 0.04312294370784 0.93750000000000 35.453 > 49 62 Cl 0.84855623532190 0.04312294370784 0.93750000000000 35.453 > 49 63 Cl 0.34855623532190 0.54312294370784 0.93750000000000 35.453 > 49 64 Cl 0.84855623532190 0.54312294370784 0.93750000000000 35.453 > 49 65 Cl 0.19456670838594 0.15144376467810 0.18750000000000 35.453 > 65 66 Cl 0.69456670838594 0.15144376467810 0.18750000000000 35.453 > 65 67 Cl 0.19456670838594 0.65144376467810 0.18750000000000 35.453 > 65 68 Cl 0.69456670838594 0.65144376467810 0.18750000000000 35.453 > 65 69 Cl 0.19456670838594 0.15144376467810 0.43750000000000 35.453 > 65 70 Cl 0.69456670838594 0.15144376467810 0.43750000000000 35.453 > 65 71 Cl 0.19456670838594 0.65144376467810 0.43750000000000 35.453 > 65 72 Cl 0.69456670838594 0.65144376467810 0.43750000000000 35.453 > 65 73 Cl 0.19456670838594 0.15144376467810 0.68750000000000 35.453 > 65 74 Cl 0.69456670838594 0.15144376467810 0.68750000000000 35.453 > 65 75 Cl 0.19456670838594 0.65144376467810 0.68750000000000 35.453 > 65 76 Cl 0.69456670838594 0.65144376467810 0.68750000000000 35.453 > 65 77 Cl 0.19456670838594 0.15144376467810 0.93750000000000 35.453 > 65 78 Cl 0.69456670838594 0.15144376467810 0.93750000000000 35.453 > 65 79 Cl 0.19456670838594 0.65144376467810 0.93750000000000 35.453 > 65 80 Cl 0.69456670838594 0.65144376467810 0.93750000000000 35.453 > 65 81 Cl 0.30543329161406 0.34855623532190 0.06250000000000 35.453 > 81 82 Cl 0.80543329161406 0.34855623532190 0.06250000000000 35.453 > 81 83 Cl 0.30543329161406 0.84855623532190 0.06250000000000 35.453 > 81 84 Cl 0.80543329161406 0.84855623532190 0.06250000000000 35.453 > 81 85 Cl 0.30543329161406 0.34855623532190 0.31250000000000 35.453 > 81 86 Cl 0.80543329161406 0.34855623532190 0.31250000000000 35.453 > 81 87 Cl 0.30543329161406 0.84855623532190 0.31250000000000 35.453 > 81 88 Cl 0.80543329161406 0.84855623532190 0.31250000000000 35.453 > 81 89 Cl 0.30543329161406 0.34855623532190 0.56250000000000 35.453 > 81 90 Cl 0.80543329161406 0.34855623532190 0.56250000000000 35.453 > 81 91 Cl 0.30543329161406 0.84855623532190 0.56250000000000 35.453 > 81 92 Cl 0.80543329161406 0.84855623532190 0.56250000000000 35.453 > 81 93 Cl 0.30543329161406 0.34855623532190 0.81250000000000 35.453 > 81 94 Cl 0.80543329161406 0.34855623532190 0.81250000000000 35.453 > 81 95 Cl 0.30543329161406 0.84855623532190 0.81250000000000 35.453 > 81 96 Cl 0.80543329161406 0.84855623532190 0.81250000000000 35.453 > 81 97 Ac 0.16666666666667 0.33333333333333 0.18750000000000 227.000 > 97 98 Ac 0.66666666666667 0.33333333333333 0.18750000000000 227.000 > 97 99 Ac 0.16666666666667 0.83333333333333 0.18750000000000 227.000 > 97 100 Ac 0.66666666666667 0.83333333333333 0.18750000000000 227.000 > 97 101 Ac 0.16666666666667 0.33333333333333 0.43750000000000 227.000 > 97 102 Ac 0.66666666666667 0.33333333333333 0.43750000000000 227.000 > 97 103 Ac 0.16666666666667 0.83333333333333 0.43750000000000 227.000 > 97 104 Ac 0.66666666666667 0.83333333333333 0.43750000000000 227.000 > 97 105 Ac 0.16666666666667 0.33333333333333 0.68750000000000 227.000 > 97 106 Ac 0.66666666666667 0.33333333333333 0.68750000000000 227.000 > 97 107 Ac 0.16666666666667 0.83333333333333 0.68750000000000 227.000 > 97 108 Ac 0.66666666666667 0.83333333333333 0.68750000000000 227.000 > 97 109 Ac 0.16666666666667 0.33333333333333 0.93750000000000 227.000 > 97 110 Ac 0.66666666666667 0.33333333333333 0.93750000000000 227.000 > 97 111 Ac 0.16666666666667 0.83333333333333 0.93750000000000 227.000 > 97 112 Ac 0.66666666666667 0.83333333333333 0.93750000000000 227.000 > 97 113 Ac 0.33333333333333 0.16666666666667 0.06250000000000 227.000 > 113 114 Ac 0.83333333333333 0.16666666666667 0.06250000000000 227.000 > 113 115 Ac 0.33333333333333 0.66666666666667 0.06250000000000 227.000 > 113 116 Ac 0.83333333333333 0.66666666666667 0.06250000000000 227.000 > 113 117 Ac 0.33333333333333 0.16666666666667 0.31250000000000 227.000 > 113 118 Ac 0.83333333333333 0.16666666666667 0.31250000000000 227.000 > 113 119 Ac 0.33333333333333 0.66666666666667 0.31250000000000 227.000 > 113 120 Ac 0.83333333333333 0.66666666666667 0.31250000000000 227.000 > 113 121 Ac 0.33333333333333 0.16666666666667 0.56250000000000 227.000 > 113 122 Ac 0.83333333333333 0.16666666666667 0.56250000000000 227.000 > 113 123 Ac 0.33333333333333 0.66666666666667 0.56250000000000 227.000 > 113 124 Ac 0.83333333333333 0.66666666666667 0.56250000000000 227.000 > 113 125 Ac 0.33333333333333 0.16666666666667 0.81250000000000 227.000 > 113 126 Ac 0.83333333333333 0.16666666666667 0.81250000000000 227.000 > 113 127 Ac 0.33333333333333 0.66666666666667 0.81250000000000 227.000 > 113 128 Ac 0.83333333333333 0.66666666666667 0.81250000000000 227.000 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4305002 -0.0000003 0.0000000 0.0000003 3.4305002 0.0000000 0.0000000 0.0000000 3.7095981 -------------------------- Born effective charges -------------------------- 1 Cl -1.5165652 -0.4791681 0.0000000 -0.4666088 -0.9366946 0.0000000 0.0000000 0.0000000 -1.4801445 2 Cl -0.6721289 -0.0209268 0.0000000 -0.0083675 -1.7811310 0.0000000 0.0000000 0.0000000 -1.4801445 3 Cl -1.5165652 -0.4791681 0.0000000 -0.4666088 -0.9366946 0.0000000 0.0000000 0.0000000 -1.4801445 4 Cl -0.6721289 -0.0209268 0.0000000 -0.0083675 -1.7811310 0.0000000 0.0000000 0.0000000 -1.4801445 5 Cl -1.4911957 0.4812559 0.0000000 0.4938152 -0.9620642 0.0000000 0.0000000 0.0000000 -1.4801445 6 Cl -1.4911957 0.4812559 0.0000000 0.4938152 -0.9620642 0.0000000 0.0000000 0.0000000 -1.4801445 7 Ac 3.6798898 0.0188390 0.0000000 -0.0188390 3.6798898 0.0000000 0.0000000 0.0000000 4.4404336 8 Ac 3.6798898 0.0188390 0.0000000 -0.0188390 3.6798898 0.0000000 0.0000000 0.0000000 4.4404336 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000021 (xxx) 0.00000021 (xxx) 0.00000021 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 8 8 11 ] 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: 0.68, Number of G-points: 271, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) --------------------