different PPs for same atom type  [SOLVED]

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kdd
Posts: 2
Joined: Thu Dec 11, 2014 5:13 pm

different PPs for same atom type

Post by kdd » Tue May 02, 2017 1:15 pm

Is it possible in abinit to have atoms with the same nuclear charge described by different pseudopotentials?

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: different PPs for same atom type  [SOLVED]

Post by mverstra » Tue May 09, 2017 10:59 pm

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.
Matthieu Verstraete
University of Liege, Belgium

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