Dear Jos? Only a final remark: H.pbe-rrkjus.UPF H.pbe-van_ak.UPF H.pbe-van_bm.UPF O.pbe-van_ak.UPF O.pbe-rrkjus.UPF O.pbe-van_bm.UPF C.pbe-van_ak.UPF C.pbe-van_bm.UPF C.pbe-rrkjus.UPF Cl.pbe-n-van.UPF
A combination of the above (ultrasoft) PPs may be the right one... However, there is plenty of pseudopotentials in the new library: http://qe-forge.org/projects/pslibrary/ The above ones are in the online library since... ages ago! So they may be considered as "tested", even if nothing is really tested until you really use it. HTH Giuseppe Giuseppe Mattioli ISM-CNR Italy Quoting Axel Kohlmeyer <akohlmey at gmail.com>: > 2012/2/6 Jos? Alberto Pires Fernandes <jafernandes at ua.pt>: >> 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. > > H.blyp-vbc.UPF > > is consistent with the "mt" potentials, > since it is a norm-conserving potential as well. > > > axel. > >> >> >> 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 > > > > -- > Dr. Axel Kohlmeyer > akohlmey at gmail.com ?http://goo.gl/1wk0 > > College of Science and Technology > Temple University, Philadelphia PA, USA. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
