Dear QE Users,
i like to use USPP for my system. but for some element i do not find proper
PP in QE web page.
for example i want to study Mn effects in MoS2 layers for this my PP
selection is
Mo : Mo.pbe-spn-rrkjus_psl.0.2.UPF
S : S.pbe-n-rrkjus_psl.0.1.UPF
Mn : Mn.pbe-sp-van.UPF
although all are USPP, these are produced with different methods RRKJ for
Mn and S and Vanderbilt method for Mn
so in QE such a combination of same Functional
exchange-correlation and different generating method is valid?
irrespective of this particular system , it is possible to follow such
combination for other system also ( in case i do not find same methods for
all elements in system )?
Just i want to be very sure about PP selection, your clarification will
help a lot
thank you
-
Muthu Vallinayagam
PhD-student
Helmholtz Zentrum Dresden Rossendorf
-
Note: similar, not exactly, discussion about PP type follows here
http://qe-forge.org/pipermail/pw_forum/2014-February/103209.html
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