Thanks for your clarification to me , Professor Isaev. <br>I am new to pseudopotential generation, <br>which seems needing much experience to obtain a 'good' pp. <br>i will try to dig more about this subject.<br><br>Cheers，
<br>Hai-Ping<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;">
Hi again,<br><br>OK, now it is more clear what do you mean "test".<br>I used ld1 for a while ago, and forgot about this one.<br><br><br>If I understand correctly &test section in the code<br>(ld1) means "take a pseudopotential generated and test
<br> atomic configurations specified, i.e. compare energy<br>levels calculated using all-electron method and a<br>pseudopotential shown as file_pseudo." This serves as<br>a transferability test.<br>As example, for Al there are four configurations to be
<br>tested and in ./references you can find al.out file<br>and see how Al.rrkj3 pseudopotential reproduces<br>all-electron energies for these valence states.<br><br>So, to me it seems very strange generate a<br>pseudopotential, and then take another one for test
<br>purpose.<br><br>Bests,<br>Eyvaz.<br><br>--- lan haiping <<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>> wrote:<br><br>> Thank you , Prof Isaev.<br>> I just surveyed atomic_doc,<br>> and found the '&test' process could take other
<br>> pseudopotentials as configuration.<br>> So i wonder is it possible for a ncpp to take uspp<br>> as reference<br>> configuration?<br>> Is such process necessary for pseudopotential<br>> testing ?<br>
> :), i will do the testing you mentioned for<br>> generated pseudopotentials, and<br>> thank you for your<br>> suggestion.<br>><br>> Regards,<br>> Hai-Ping<br>><br>><br>><br>> On 10/25/07, Eyvaz Isaev <
<a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>><br>> wrote:<br>> ><br>> > 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<br>> one ?
<br>> > ><br>> ><br>> > You can compare (test???) ground state parameters,<br>> as<br>> > lattice parameters, and bulk modulus, but not<br>> total<br>> > energies calculated using different
<br>> 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<br>> <<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<br>> generate<br>> > > ncpp for elements
<br>> > > > > including semicore states .<br>> > > > > Is there any other scheme for norm<br>> conserving<br>> > > pseudopentials can<br>> > > > > take semicore states into account for pwscf
<br>> > > calculation ?<br>> > > ><br>> > > > the pseudopotential code of quantum-espresso<br>> (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<br>> 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>> _______________________________________________<br>> > > > Pw_forum mailing list
<br>> > > > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> > > ><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>> _______________________________________________<br>> > > Pw_forum mailing list
<br>> > > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> > ><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>-------------------------------------------------------------------<br>> > Prof. Eyvaz Isaev,<br>> > Theoretical Physics Department, Moscow State
<br>> Institute of Steel & Alloys,<br>> > Russia, and<br>> > Condensed Matter Theory Group, Uppsala University,<br>> Sweden<br>> > <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
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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>> > _______________________________________________
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<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>