Hi Axel,
I am using the MMAPS module to fit the ABNiO2 system (A=Ln, B=Ca, Sr).But I realized that I need to apply a +U correction to the d orbitals of the A site or Ni atoms in the system.
Here are my lat.in file
3.88000 3.88000 3.27000 90.00 90.00 90.00
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000 Ni
0.00000000 0.50000000 0.00000000 O
0.50000000 0.00000000 0.00000000 O
0.50000000 0.50000000 0.50000000 Sm,Eu,Ca,Sr
and vasp.wrap file.
[INCAR]
PREC = Accurate
ISMEAR = 0
SIGMA = 0.1
NSW = 100
IBRION = 2
ISIF = 3
ENCUT = 600
ISPIN = 1
USEPOT = PAWPBE
EDIFFG = -2E-02
EDIFF = 1E-08
SUBATOM= s/Sm$/Sm_3/g
SUBATOM= s/Eu$/Eu_2/g
SUBATOM= s/Ca$/Ca_pv/g
SUBATOM= s/Sr$/Sr_sv/g
KPPRA = 5000
DOSTATIC
Do I still need to add parameters such as LDAU = .TRUE., LDAUTYPE = 2, LDAUL = 2 -1, LDAUU, LMAXMIX = 4 in the vasp.wrap file? I don’t know if the energy calculated by adding U to systems with different numbers of atoms still makes sense.