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