Dear Eric and Luke:<br><br>I have tested the total energy over cutoff , it gives me a 60 Hatree for ZnO to get 0.003 Hatree convergence.<br>It seems a bit large for this configuration , and i will take your suggestion to get a smooth one .<br>
Best wishes,<br><br>Hai-Ping<br><div class="gmail_quote">On Tue, Jul 21, 2009 at 12:45 AM, Eric J. Walter <span dir="ltr"><<a href="mailto:ejwalt@wm.edu">ejwalt@wm.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>
Dear Haiping and Luke,<br>
<br>
The kink is due to the GGA functional and it occurs in both TM and Opt<br>
forms of the psp (and in other psp generation codes as well using similar<br>
parameters). This does not result in a large cut-off energy, which<br>
Haiping may have known since he probably checked the energy<br>
convergence w.r.t. cut-off energy. (?)<br>
<br>
The psp can be regenerated with the directive to smooth the XC potential<br>
before a certain radius. This is done by adding either a positive or<br>
negative (for two different smoothing methods) after "gga" in the XC<br>
block. If I add -0.02, I get a very nice looking potential.<br>
<br>
I think that any further opium questions/discussions should be sent to<br>
the opium mailing list: <a href="mailto:opium-talk@sourceforge.net">opium-talk@sourceforge.net</a><br>
<div class="im"><br>
Hope this helps,<br>
<br>
Eric<br>
<br>
<br>
<br>
lan haiping wrote:<br>
</div><div class="im">> Dear Luke,<br>
><br>
> I tested this pseudopotential for Zinc bulk (Hex), and got well<br>
> comparable lattice constants 2.65 , 4.97 \AA, and the bulk module is<br>
> 74.2 KBar by fitting Murnaghan Equation (Energy cutoff was set to 50<br>
> Hartree) . Opium's test also gives small differences for eigenvalues<br>
> from different configurations.<br>
><br>
> Is there any way to improve the quality or remove the kink you<br>
> mentioned ? I forgot to check ionic potential, and just found it<br>
> indeed has a large kink .<br>
><br>
> thanks.<br>
><br>
> regards,<br>
> On Mon, Jul 20, 2009 at 10:38 PM, Luke Shulenburger<br>
</div><div class="im">> <<a href="mailto:lshulenburger@ciw.edu">lshulenburger@ciw.edu</a> <mailto:<a href="mailto:lshulenburger@ciw.edu">lshulenburger@ciw.edu</a>>> wrote:<br>
><br>
> Hello,<br>
><br>
> I took a quick look at these pseudopotentials. The first thing I<br>
> found is that the problem seems to be related to the augmentation<br>
> functions. I removed the second and third line after KBdesign in the<br>
> Zn input and the potential loads into pwscf without issue. I haven't<br>
> used augmentation functions much, so I'm not sure quite what the<br>
> problem is. I know Eric Walter looks at this list from time to time,<br>
> perhaps he could comment on the reason for this. The other thing is<br>
> that the the output from opium for the Zn pseudopotential looks<br>
> somewhat strange. As an example, the plots of the ionic potential are<br>
> not very smooth at all and there are large kinks near the origin which<br>
> will likely result an a very high plane wave cutoff being necessary to<br>
> get converged results. Has this potential been tested?<br>
><br>
> Sincerely,<br>
> Luke Shulenburger<br>
</div>> (<a href="mailto:lshulenburger@ciw.edu">lshulenburger@ciw.edu</a> <mailto:<a href="mailto:lshulenburger@ciw.edu">lshulenburger@ciw.edu</a>>)<br>
<div class="im">> Geophysical Laboratory<br>
> Carnegie Institution of Washington<br>
> 5251 Broad Branch Rd. NW<br>
> Washington, DC 20015<br>
><br>
><br>
> On Mon, Jul 20, 2009 at 8:28 AM, lan haiping<<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a><br>
</div><div><div></div><div class="h5">> <mailto:<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>>> wrote:<br>
> > Dear Paolo,<br>
> > Thanks .<br>
> > I then check input settings for opium , and find the<br>
> wavefunctions are<br>
> > already arranged by increasing 'l'.<br>
> > The setting for Zn pseudopotential is following:<br>
> > "<br>
> > [Atom]<br>
> > Zn<br>
> > 8 # norb: number of orbitals<br>
> > 100 2.00 - # nlm occ eigen(- means auto-generate)<br>
> > 200 2.00 -<br>
> > 210 6.00 -<br>
> > 300 2.00 -<br>
> > 310 6.00 -<br>
> > 400 1.50 -<br>
> > 410 0.00 -<br>
> > 320 10.00 -<br>
> ><br>
> > [Pseudo]<br>
> > 3 1.87 1.85 1.97<br>
> > opt<br>
> ><br>
> > [Optinfo]<br>
> > 7.07 10<br>
> > 7.07 10<br>
> > 7.07 10<br>
> > [XC]<br>
> > gga # lda[PZ] or gga[PBE]<br>
> ><br>
> > [KBdesign]<br>
> > 0 # local orb<br>
> > 1 # number of aug. operators<br>
> > au 0.1 1.60 -3.05 # unit(gp or au) left right height(Ry)<br>
> > [Loginfo]<br>
> > 0<br>
> > 2.0 -4.0 4.0<br>
> > "<br>
> > and for O is<br>
> > "<br>
> > [Atom]<br>
> > O<br>
> > 3<br>
> > 100 2.00 -<br>
> > 200 2.00 -<br>
> > 210 4.00 -<br>
> > [Pseudo]<br>
> > 2 1.34 1.53<br>
> > opt<br>
> > [Optinfo]<br>
> > 7.07 10<br>
> > 7.07 10<br>
> > conmax<br>
> > [XC]<br>
> > gga<br>
> > "<br>
> ><br>
> > I donot know why these PP cannot be read by pw.x .<br>
> > By the way, is there any simple method to use opium's settings in<br>
> > ld1.x ?<br>
> ><br>
> ><br>
> > Regards,<br>
> ><br>
> > Hai-Ping<br>
> ><br>
> ><br>
> > On Mon, Jul 20, 2009 at 4:49 PM, Paolo Giannozzi<br>
</div></div>> <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a> <mailto:<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>>><br>
<div class="im">> > wrote:<br>
> >><br>
> >> lan haiping wrote:<br>
> >><br>
> >> > I wonder whether QE still support NCPP format<br>
> >><br>
> >> it does, otherwise it would have issued a different message<br>
> >><br>
> >> > or other special consideration needs to take into for opium's<br>
> pp ?<br>
> >><br>
> >> atomic wavefunctions should be in order of increasing l.<br>
> >> Not sure why this is needed and whethere it is really needed.<br>
> >><br>
> >> P.<br>
> >> --<br>
> >> Paolo Giannozzi, Democritos and University of Udine, Italy<br>
> >> _______________________________________________<br>
> >> Pw_forum mailing list<br>
</div>> >> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
<div class="im">> >> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
> ><br>
> ><br>
> ><br>
> > --<br>
> > Hai-Ping Lan<br>
> > Department of Electronics ,<br>
> > Peking University , Bejing, 100871<br>
</div>> > <a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a> <mailto:<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>>,<br>
> <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a> <mailto:<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> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
<div class="im">> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
> ><br>
> ><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
</div>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
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><br>
><br>
><br>
><br>
> --<br>
> Hai-Ping Lan<br>
> Department of Electronics ,<br>
> Peking University , Bejing, 100871<br>
</div>> <a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a> <mailto:<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>
> <mailto:<a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a>><br>
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</div></div></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><br>