Пример #1
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def cell_relax(vasp: Vasp, structure=None):
    vasp.isif = 3
    vasp.ibrion = 1
    vasp.potim = 0.4
    vasp.ediffg = -0.005
    vasp.add_keyword('iopt', 0)
    return vasp
Пример #2
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def set_isif_2(vasp: Vasp, structure=None):
    vasp.isif = 2
    return vasp
Пример #3
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def set_isif_7(vasp: Vasp, structure=None):
    vasp.ediffg = 1e-4
    vasp.isif = 7
    return vasp