Dear Luke,<br><br>I tested this pseudopotential for Zinc bulk (Hex), and got well comparable lattice constants 2.65 , 4.97 \AA, and the bulk module is 74.2 KBar by fitting Murnaghan Equation (Energy cutoff was set to 50 Hartree) . Opium's test also gives small differences for eigenvalues from different configurations. <br>
<br>Is there any way to improve the quality or remove the kink you mentioned ? I forgot to check ionic potential, and just found it indeed has a large kink .<br><br>thanks.<br><br>regards,<br><div class="gmail_quote">On Mon, Jul 20, 2009 at 10:38 PM, Luke Shulenburger <span dir="ltr"><<a href="mailto:lshulenburger@ciw.edu">lshulenburger@ciw.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;">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>
<font color="#888888">Luke Shulenburger<br>
(<a href="mailto:lshulenburger@ciw.edu">lshulenburger@ciw.edu</a>)<br>
Geophysical Laboratory<br>
Carnegie Institution of Washington<br>
5251 Broad Branch Rd. NW<br>
Washington, DC 20015<br>
</font><div><div></div><div class="h5"><br>
<br>
On Mon, Jul 20, 2009 at 8:28 AM, lan haiping<<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 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 <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
> 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 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>
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><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>
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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>