mirror of https://github.com/phonopy/phonopy.git
29 lines
642 B
Plaintext
29 lines
642 B
Plaintext
INPUT_PARAMETERS
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#Parameters (1.General)
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suffix ABACUS
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calculation scf
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ntype 1
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symmetry 1
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pseudo_type upf201
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#Parameters (2.Iteration)
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ecutwfc 80
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scf_thr 1e-8
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scf_nmax 100
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cal_force 1
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cal_stress 1
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#Parameters (3.Basis)
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basis_type lcao
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#kspacing 0.06
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#Parameters (4.Smearing)
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smearing_method gauss
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smearing_sigma 0.01
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#Parameters (5.Mixing)
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mixing_type pulay
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mixing_beta 0.7
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pseudo_mesh 1
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pseudo_rcut 10.0
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stru_file ./STRU-001
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