a question for you... which xc functional are you trying to use in the first calculation ? which one are you using in the second one ? stefano
On 05/07/2013 08:25 PM, Yantao Wu wrote: > Dear QE helpers and users, > > I'm running a vc-relax calculation on a six-element alloy. First I used the > following list as pseudo potentials: > > Al 27.D0 Al.pz-vbc.UPF > Ti 48.D0 Ti.pz-sp-van_ak.UPF > Cr 52.D0 Cr.pbe-mt_fhi.UPF > Fe 56.D0 Fe.pz-nd-rrkjus.UPF > Co 59.D0 Co.pbe-mt_fhi.UPF > Ni 59.D0 Ni.rel-pbe-nd-rrkjus.UPF > > But it crushed and said " Error in routine set_dft_value(1): two > conflicting matching values". Then I used a new list of pseudo potentials > as the following: > > Al 27.D0 Al.pz-vbc.UPF > Ti 48.D0 Ti.pz-sp-van_ak.UPF > Cr 52.D0 Cr.pz-hgh.UPF > Fe 56.D0 Fe.pz-nd-rrkjus.UPF > Co 59.D0 Co.pz-nd-rrkjus.UPF > Ni 59.D0 Ni.pz-sp-hgh.UPF > > Then it runs. Is it because that in the second time, the pseudo potentials > I used are of the same kind? If so why is it necessary in a DFT > calculation? > > Thank you very much. > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130507/759b6601/attachment.html