Dear Jose Fernandes,
the key issue is that the pseudopotentials should all be generated with the same exchange-correlation functional - and there are actually two different H pseudopotentials available generated with BLYP. So basically for Cl/C/O molecule you can do a BLYP calculation (or a LDA calculation, or a PBE calculation, or a PW91 calculation). For a given exchange correlation functional, there are different technologies to generate the pseudopotential, and maybe this confused the matter. They are named in "field 4" of the UPF convention - have a look at this http://www.quantum-espresso.org/wiki/index.php/Naming_convention_for_the_pseudopotential and maybe do some reading on these different techniques. nicola On 06/02/2012 23:56, Jos? Alberto Pires Fernandes wrote: > Hello Giuseppe > > Please considere that in > http://www.quantum-espresso.org/pseudo.php > > the only pseudopotentials available for Cl are > > Cl.blyp-mt.UPF > Cl.pw91-mt.UPF > Cl.pz-bhs.UPF > Cl.pbe-n-van.UPF > > From these pseudopotentials I could find similar for C > and O: > > C.blyp.mt.UPF > > and > > O.blyp.mt.UPF > > but no one in common for hydrogen. > > > Jos? Fernandes > Departamento de Quimica > Universidade de Aveiro > 3810-193 Aveiro > Portugal > Tel: +351234370720 > Fax: +351234370084 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
