Dear Payami, I think, the error is related to the type of pseudo potential you are using. pseudotype=1 is single-projector PP. So you can not define both 2S and 3S or 2P and 3P simultaneously.
Yours, Mohaddeseh, University of Tehran . On Fri, Nov 4, 2011 at 5:01 PM, Mahmoud Payami Shabestari < mpayami at aeoi.org.ir> wrote: > Dear QE Users and Developers, > > I am trying to generate a pseudopotential for Al. I am using the following > input: > --- > &input > iswitch=3, > > rlderiv=2.1, > eminld=-11.0, > emaxld=2.0, > deld=0.01d0, > nld=5, > > rel=0, > zed=14.0, > config="[He] 2s2 2p6 3s2 3p1 3d-1" > dft='LDA', > / > &inputp > lloc=2, > pseudotype=1, > file_pseudopw='Al.rrkj3_plus_core.UPF', > zval=11.0, > / > 5 > 2S 1 0 2.00 0.00 2.40 2.40 > 2P 2 1 6.00 0.00 2.40 2.40 > 3S 3 0 2.00 0.00 2.40 2.40 > 3P 4 1 1.00 0.00 2.40 2.40 > 3D 5 2 0.00 -0.10 2.40 2.40 > --- > > But I receive the error message: > > ...... > task # 0 > from ld1_readin :error # 1 > Two wavefunctions for the same l > ...... > > I would be grateful for any hints. > Best regards, > Mahmoud Payami > > Physics Group, AEOI,Tehran-Iran > E-mail: mpayami at aeoi.org.ir > -------------------------------------------------- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111104/f3570eae/attachment.htm
