Dear mina
about your question concerning the use of simulate doping
this command is used to compensate the charge in a given system to keep it
neutre in all case so if your system is not charged ( is the case also when you
doping it with neutral impurity) so it is not necessary to use this command.
in the other hand, if your system is a slab or any system wich contain a vaccum
portion (nanotube, nanowire, ...) it is advised and it is necessary to use set
SlabDipoleCorrection .true.
the use of this command will correct the surface dipole
best regards
