mirror of https://github.com/phonopy/phonopy.git
21 lines
488 B
Plaintext
21 lines
488 B
Plaintext
INPUT_PARAMETERS
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# Created by Atomic Simulation Enviroment
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ntype 1
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calculation scf
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pseudo_rcut 10.0
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pseudo_mesh 1
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ecutwfc 80
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basis_type pw
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ks_solver cg
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smearing_method gaussian
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smearing_sigma 0.01
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mixing_type pulay
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mixing_beta 0.7
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scf_nmax 100
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scf_thr 1e-08
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cal_force 1
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force_thr 0.001
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cal_stress 1
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out_stru 1
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stru_file ./STRU-001
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