<div>Dear Gabriele£¬</div>
<div>thanks for your sincerely suggestions. It's a good lesson for me.</div>
<div> </div>
<div><font face="comic sans ms,sans-serif" color="#666666"> Robin H</font></div>
<div><font face="comic sans ms,sans-serif" color="#666666"> Department of physics, Tongji University</font></div>
<div><font face="comic sans ms,sans-serif" color="#666666"> NO.1239, Siping raod,Shanghai,China<br></font></div><br>
<br>
<div class="gmail_quote">2011/8/4 Gabriele Sclauzero <span dir="ltr"><<a href="mailto:gabriele.sclauzero@epfl.ch">gabriele.sclauzero@epfl.ch</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div style="WORD-WRAP: break-word">Dear Robin,
<div><br></div>
<div> the message looks quite self-explanatory to me. If it does not mean anything to you, then you need to go through the theory of Ultrasoft (US) pseudopotentials and have a look at the documentation of the ld1 code.</div>
<div> If you want to pseudize a channel in the norm-conserving recipe, while keeping the others in the US style, then you have to specify the rcutus equal to rcut for that channel, </div>
<div>for instance:</div>
<div><br></div>
<div>4P 2 1 1.00 0.00 1.80 1.80</div>
<div><br></div>
<div>works with no warnings.</div>
<div>Moreover, also your input produces the same US PP even if you get that warning, because the code tries to understand what you really wanted, and it does correctly.</div>
<div><br></div>
<div>HTH</div>
<div><br></div>
<div>GS</div>
<div><br></div>
<div>
<div style="MARGIN: 0px"><span style="FONT-SIZE: medium">Il giorno 04/ago/2011, alle ore 11.30, Robin H ha scritto:</span></div>
<div><br>
<blockquote type="cite">
<div>
<div></div>
<div class="h5">
<div><font color="#6600cc">Dear all,anyone who used revPBE to creat PP has meet the warning like this :</font></div>
<div> !!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!!!!!<br> Message from routine ld1_readin:<br> US requires at least two energies per channel 4P<br> !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</div>
<div> </div>
<div><font color="#6600cc">I am anxious to know how to resolve it. Welcome any suggestion.</font></div>
<div>my input is :</div>
<div> &input<br> title='Zn'<br> zed=30.<br> rel=1,<br> config='[Ar] 3d10.00 4s1.00 4p1.00',<br> iswitch=3,<br> dft='revPBE'<br> /<br> &inputp<br> lloc=1,<br> pseudotype=3,<br>
tm=.true.,<br> file_pseudopw='Zn.revPBE.UPF',<br> /<br>5<br>3D 3 2 10.00 0.00 1.80 2.00<br>3D 3 2 0.00 0.05 1.80 2.00<br>4S 1 0 1.00 0.00 1.80 2.00<br>4S 1 0 0.00 0.05 1.80 2.00<br>
4P 2 1 1.00 0.00 1.80 2.10</div></div></div>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
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<div><span style="FONT-SIZE: 16px; COLOR: rgb(126,126,126); FONT-STYLE: italic"><br>¡́ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div>
<div><font color="#7e7e7e"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></div></span><br></div></span><br></div></span><br></div></span><br></div></span><br><br></div><br></font></div></div><br>_______________________________________________<br>
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