Thank you , Prof Isaev.<br>I just surveyed atomic_doc, <br>and found the '&test' process could take other pseudopotentials as configuration.<br>So i wonder is it possible for a ncpp to take uspp as reference configuration?
<br>Is such process necessary for pseudopotential testing ? <br>:), i will do the testing you mentioned for generated pseudopotentials, and thank you for your<br>suggestion.<br><br>Regards,<br>Hai-Ping<br><br><br><br><div>
<span class="gmail_quote">On 10/25/07, <b class="gmail_sendername">Eyvaz Isaev</b> <<a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear Hai Ping,<br><br>--- lan haiping <<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>> wrote:<br><br>> Thank you, Paolo. I will try it .<br>> I want to generate a ncpp for Ti atom, is it<br>> possible test the generated pp with ultrasoft one ?
<br>><br><br>You can compare (test???) ground state parameters, as<br>lattice parameters, and bulk modulus, but not total<br>energies calculated using different pseudopotentials.<br><br>If you mean something different I suggested, my
<br>apologies.<br><br>Bests,<br>Eyvaz.<br><br>> cheers ,<br>> Hai.Ping<br>><br>><br>> On 10/24/07, Paolo Giannozzi <<a href="mailto:giannozz@nest.sns.it">giannozz@nest.sns.it</a>><br>> wrote:<br>> >
<br>> ><br>> > On Oct 24, 2007, at 13:09 , lan haiping wrote:<br>> ><br>> > > I just found that opium package cannot generate<br>> ncpp for elements<br>> > > including semicore states .
<br>> > > Is there any other scheme for norm conserving<br>> pseudopentials can<br>> > > take semicore states into account for pwscf<br>> calculation ?<br>> ><br>> > the pseudopotential code of quantum-espresso (in
<br>> atomic/ subdir)<br>> > can do this. It is a little bit tricky, though<br>> ><br>> > Paolo<br>> > ---<br>> > Paolo Giannozzi, Dept of Physics, University of<br>> Udine<br>> > via delle Scienze 208, 33100 Udine, Italy
<br>> > Phone +39-0432-558216, fax +39-0432-558222<br>> ><br>> ><br>> ><br>> > _______________________________________________<br>> > Pw_forum mailing list<br>> > <a href="mailto:Pw_forum@pwscf.org">
Pw_forum@pwscf.org</a><br>> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>> ><br>><br>><br>><br>> --<br>> Hai-Ping Lan<br>
> Department of Electronics ,<br>> Peking University , Bejing, 100871<br>> <a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>> > _______________________________________________
<br>> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
<br>><br><br><br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev,<br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and<br>Condensed Matter Theory Group, Uppsala University, Sweden
<a href="mailto:Eyvaz.Isaev@fysik.uu.se">Eyvaz.Isaev@fysik.uu.se</a>, <a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br><br>__________________________________________________<br>Do You Yahoo!?<br>Tired of spam? Yahoo! Mail has the best spam protection around
<br><a href="http://mail.yahoo.com">http://mail.yahoo.com</a><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum">
http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">
lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a>