[Pw_forum] use of different pseudopotentials

ehsan targholi targholi at gmail.com
Tue Feb 4 20:33:16 CET 2014


Dear all
i have one calculation of pw.x that it has tree type of  atom (C , Cl , Br
) . i want to use of pw91 type of pseudopotentials. but there is no one
type of pw91 pseudopotentials for all of the them. if i use
for Cl and Br.pw91-mt.UPF<http://www.quantum-espresso.org/wp-content/uploads/upf_files/Br.pw91-mt.UPF>
Br and C.pw91-van_ak.UPF<http://www.quantum-espresso.org/wp-content/uploads/upf_files/C.pw91-van_ak.UPF>
C , is wrong? or no any problem of this?

best regard
graduate student of iust
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