different PPs for same atom type
Posted: Tue May 02, 2017 1:15 pm
Is it possible in abinit to have atoms with the same nuclear charge described by different pseudopotentials?
yes - you can define
natom 2
ntypat 2 # 2 atomic types
typat 1 2 # one atom of each type
znucl 14 14 # both silicon
and in the files file you put 2 psp files.