Dear Mohaddeseh,
Thank you very much for your answer. As you suggested, I changed to "pseudotype=2", and the new error appeared: Supplied (11.0) and calculated (12.0) valence charge do not match. I included "dx=0.008" in the namelist &INPUT, but no new result. So densing the radial mesh did not cure it. Where does the extra charge come from? Best regards, Mahmoud Payami -------------------------------------------------- Mahmoud Payami Physics Group, AEOI, Tehran-Iran E-mail : mpayami at aeoi.org.ir -------------------------------------------------- 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 [mailto: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 [mailto:mpayami at aeoi.org.ir] -------------------------------------------------- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org [mailto:Pw_forum at pwscf.org] http://www.democritos.it/mailman/listinfo/pw_forum [http://www.democritos.it/mailman/listinfo/pw_forum] -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111104/4c022122/attachment.htm
