Dear Eric,<br>I tried fhi2upf, it works fine after i stripped off the param file at the end.<br>I still a problem . In opium, the configuration for PP generation only pseudos 3 shells , i.e. , 4s/4p/3d, while fhi2upf inquire me to set 4 shells . What should i deal with this situation ?<br>
<br><br>Best wishes,<br>Hai-Ping<br><div class="gmail_quote">On Mon, Jul 20, 2009 at 10:44 PM, 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>
Ian,<br>
<br>
Does fhi2upf work if you start with the fhi output and strip off the<br>
param file at the end?<br>
<br>
I can try this myself later.<br>
<br>
Eric<br>
<div><div></div><div class="h5"><br>
<br>
<br>
<br>
<br>
<br>
lan haiping wrote:<br>
> Dear Paolo,<br>
> Thanks .<br>
> I then check input settings for opium , and find the wavefunctions<br>
> are 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><div class="im">> <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a> <mailto:<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>>> 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>
> --<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>