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
def vibrations_disp(vasp: Vasp, structure: Structure): vasp.ibrion = 5 vasp.istart = 1 vasp.icharg = 1 vasp.nelmin = 3 vasp.nsw = 1 vasp.potim = 0.015 vasp.ediff = 1e-8 vasp.add_keyword('iopt', 0) return vasp
def no_relax(vasp: Vasp, structure=None): vasp.ibrion = 3 vasp.potim = 0 vasp.nelmin = 5 vasp.nsw = 5000 vasp.nelm = 200 vasp.ediff = 1e-5 vasp.ediffg = 1e-4 vasp.add_keyword('lmaxmix', None) vasp.add_keyword('iopt', 0) return vasp
def single_point_hse(vasp: Vasp, structure=None): vasp.istart = 1 vasp.icharg = 1 vasp.ibrion = -1 vasp.nelmin = 3 vasp.nsw = 0 vasp.potim = 0 vasp.ediff = 1e-5 vasp.ismear = -5 vasp.algo = 'Damped' vasp.add_keyword('lmaxmix', None) vasp.add_keyword('iopt', 0) return vasp
def single_point(vasp: Vasp, structure=None): vasp.istart = 1 vasp.icharg = 1 vasp.ibrion = 3 vasp.potim = 0 vasp.nelmin = 3 vasp.nsw = 5000 vasp.nelm = 30 vasp.ediff = 1e-5 vasp.ediffg = 1e-5 vasp.add_keyword('lmaxmix', None) vasp.add_keyword('iopt', 0) return vasp
def set_iopt_1(vasp: Vasp, structure=None): vasp.ibrion = 3 vasp.add_keyword('potim', 0) vasp.add_keyword('iopt', 1) return vasp