Dear Paolo,<br>Thanks .<br>I then check input settings for opium , and find the wavefunctions 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 ld1.x ?<br>
<br><br>Regards,<br><br>Hai-Ping<br><br><br><div class="gmail_quote">On Mon, Jul 20, 2009 at 4:49 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</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;"><div class="im">lan haiping wrote:<br>
<br>
> I wonder whether QE still support NCPP format<br>
<br>
</div>it does, otherwise it would have issued a different message<br>
<div class="im"><br>
> or other special consideration needs to take into for opium's pp ?<br>
<br>
</div>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>
<font color="#888888">--<br>
Paolo Giannozzi, Democritos and University of Udine, Italy<br>
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</font></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>