DFT+U - Input

.cell file

A $U$ value can be specified in the .cell file as follows:

%BLOCK hubbard_u
Ni d : 6
Er f : 5
%ENDBLOCK hubbard_u

This will apply a $6$ eV Hubbard $U$ potential to the d states of all Ni atoms in the system. Similarly a $5$ eV potential for all Er atoms. The units can also be specified as follows:

%BLOCK hubbard_u
eV
Ni d : 6
Er f : 5
%ENDBLOCK hubbard_u

When omitted, the default units are eV.