Hi Eduardo,<div><br></div><div>This is because pseudopotential(PP), in need to choose a PP that include semicore states p in valance. I think you can use <span class="Apple-style-span" style="font-family: Verdana, Arial, Helvetica, sans-serif; font-size: 12px; color: rgb(92, 106, 92); line-height: 15px; "><a href="http://www.pwscf.org/pseudo/1.3/UPF/Ni.pbe-sp-mt_gipaw.UPF" class="aranciolink" style="color: rgb(255, 153, 0); font-size: 12px; line-height: 15px; font-weight: bold; text-decoration: underline; font-family: Verdana, Arial, Helvetica, sans-serif; ">Ni.pbe-sp-mt_gipaw.UPF</a>, download this from the QE website.</span></div>
<div><font class="Apple-style-span" color="#5C6A5C" face="Verdana, Arial, Helvetica, sans-serif" size="3"><span class="Apple-style-span" style="font-size: 12px; line-height: 15px;"><br></span></font></div><div><font class="Apple-style-span" color="#5C6A5C" face="Verdana, Arial, Helvetica, sans-serif" size="3"><span class="Apple-style-span" style="font-size: 12px; line-height: 15px;"><br>
</span></font><br><div class="gmail_quote">On Thu, Nov 11, 2010 at 4:45 PM, Eduardo Ariel Menendez Proupin <span dir="ltr"><<a href="mailto:eariel99@gmail.com">eariel99@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div><div>Hi,</div><div>I am doing a tutorial example of calculation of the projected DOS in Ni. It produces the PDOS projected on S and D states, but not on P. </div><div>There are no bound P valence states in nickel. Is that the cause for not having a P partial DOS? </div>
<div><br></div><div>States with P-symmetry component may be present in an empty band. Is there an option to produce the P-PDOS?</div><div><br></div><div><br></div><div>Support information:</div><div>this is from the help file INPUT_PROJWFC.txt</div>
<div><br></div><div> In the collinear case and the non-collinear, non spin-orbit case</div><div> projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),</div><div> where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f</div>
<div> (one file per atomic wavefunction found in the pseudopotential file)</div></div><div><br></div><div><br></div><div>this is the head of the pseudopotential</div><div><PP_INFO></div><div>Generated using Andrea Dal Corso code (rrkj3) </div>
<div>Author: Andrea Dal Corso Generation date: unknown </div><div>Info: Ni </div><div> 1 The Pseudo was generated with a Scalar-Relativistic Calculation</div>
<div> 1.70000000000E+00 Local Potential cutoff radius</div><div>nl pn l occ Rcut Rcut US E pseu</div><div>4S 1 0 1.00 2.00000000000 2.50000000000 0.00000000000</div>
<div>4S 1 0 0.00 2.00000000000 2.50000000000 0.00000000000</div><div>4P 2 1 0.00 2.40000000000 2.60000000000 0.00000000000</div><div>4P 2 1 0.00 2.40000000000 2.60000000000 0.00000000000</div>
<div>3D 3 2 9.00 1.60000000000 2.50000000000 0.00000000000</div><div>3D 3 2 0.00 1.60000000000 2.50000000000 0.00000000000</div><div></PP_INFO></div><div><br></div><div><br></div>
Thanks<br>-- <br><div><br></div>
<div><br></div>Eduardo Menendez<br>Departamento de Fisica<br>Facultad de Ciencias<br>Universidad de Chile<br>Phone: (56)(2)9787439<br>URL: <a href="http://fisica.ciencias.uchile.cl/~emenendez" target="_blank">http://fisica.ciencias.uchile.cl/~emenendez</a>
<div><br></div>
<div>They did it!</div><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Best regards, <br>-------------------------------------- <br>Juan M. Lopez Encarnacion<br>Research associate, Institute of Physics, Universidad Autónoma de Santo Domingo, Dominican Republic<br>
Graduate Student Doctoral Program in Chemical Physics, University of Puerto Rico, Rio Piedras Campus <br>P.O.Box 23343 <br>San Juan, PR 00931-3343 <br><br>
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