I am in the process of trying to automate the self-consistent value of Hubbard U for a structure hence, I am attempting to use the LDAU related keywords in the user_incar_settings dictionary. The structure is a 32 atom supercell which has the magnetic moments specified.
incar_settings={'LMAXMIX':4,'ICHARG':0,'LDAU':True,'LDAUTYPE':3, 'LDAUL':{'Mn1':2,'Mn':2,'Te':-1},
'LDAUU':{'Mn1':0.2,'Mn':0.0,'Te':0.0},'LDAUJ':{'Mn1':0.0,'Mn':0.0,'Te':0.0},'LDAUPRINT':2}
I then generated a static run using the MPStaticSet
static = MPStaticSet(structure,user_incar_settings=incar_settings)
But I find that the LDAU related keys are missing, e.g.
static.incar.keys()
dict_keys(['ALGO', 'EDIFF', 'ENCUT', 'IBRION', 'ISIF', 'ISMEAR', 'ISPIN', 'LASPH', 'LORBIT', 'LREAL', 'LWAVE', 'NELM', 'NSW', 'PREC', 'SIGMA', 'MAGMOM', 'LMAXMIX', 'ICHARG', 'LAECHG', 'LCHARG', 'LVHAR'])
Any idea of what is going on and how to fix it?