<pre><font size="2">Dear Heather and QE Users<br><br>Many thanks for your attention and answer. The case of study is a Ni </font><font size="2">atom </font><font size="2">which is connected to 4 carbon atoms in a graphite-like structure. The projected DOS calculation </font><font><font size="2">by projwfc.x </font></font><font><font><font size="4"><font size="2">(lowdin charge analysis) </font></font></font></font><font size="2">after relaxation procedure </font><font size="4"><font size="2"> </font><br>
<font size="2">shows that the Ni electronic configuration is : 4s[0.4023] + 3d[8.8971]. As I know the initial guess of this pseudo-potential is 3d[9] 4s[1] for Ni and I wanna to know </font></font><font><font><font size="4"><font size="2">that if the initial guess<br>
was </font></font></font></font><font><font><font size="4"><font size="2">3d[8] 4s[2]</font></font></font></font><font><font><font size="4"><font size="2">, </font></font></font></font><font><font><font><font><font><font><font size="4"><font size="2">would </font></font></font></font></font></font></font></font><font><font><font size="4"><font size="2">I get </font></font></font></font><font><font><font size="4"><font size="2">4s[0.4023] + 3d[8.8971] again after the relaxation procedure or not ? I appreciate any suggestion in advance. </font></font></font></font><br>
<br></pre><div style="font-family: times new roman,serif;"> <font size="2">Best Wishes<br></font></div>
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<p style="margin: 0in 0in 0pt; line-height: normal; font-family: times new roman,serif;"><font size="2"><i><span style="color: rgb(0, 0, 102);">-----------------</span></i></font></p>
<p style="margin: 0in 0in 0pt; line-height: normal; font-family: times new roman,serif;"><font size="2"><i><span style="color: rgb(0, 0, 102);">Masoud Nahali <span> </span></span></i></font></p>
<p style="margin: 0in 0in 0pt; line-height: normal;"><i><font color="#000000"><font style="font-family: times new roman,serif;" size="2"><span style="line-height: 115%;">PhD Student of Physical Chemistry<br>Sharif University of Technology</span></font><span style="font-size: 6pt; line-height: 115%; font-family: 'Times New Roman','serif';"> </span></font></i></p>
</span></i></font></i></div><pre><br><br></pre><blockquote style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;" class="gmail_quote"> Heather Kulik wrote :<br></blockquote><blockquote style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;" class="gmail_quote">
<div> </div></blockquote><blockquote style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;" class="gmail_quote">
Dear Masoud,<br><br>You are correct in that the pseudopotential was generated in the state 3d9<br>4s1.<br><br>One minor point is that according to NIST (<br><a href="http://physics.nist.gov/PhysRefData/ASD/levels_form.html" target="_blank">http://physics.nist.gov/PhysRefData/ASD/levels_form.html</a>), the low-lying<br>
experimental atomic energy levels of Ni are:<br><br>^3F(3d84s2) ~0 and ^3D(3d94s1) ~ <0.1 eV, ^1D(3d94s1) ~ <0.5 eV.<br><br>However, the good news is that, the state in which the pseudopotential was<br>generated should not prevent you from accurately describing states that have<br>
3d84s2 character since the core electrons from a 3d94s1 and 3d84s2 Ni should<br>be described fairly similarly.<br><br>You can also verify the character of your electronic states using any of the<br>postprocessing codes (e.g. projected density of states from projwfc.x)<br>
<br>Note: A more serious problem is that if your extended system (i.e. more than<br>one atom) has numerous solutions close in energy comparable to the character<br>of the atomic system, most x-c functionals will likely fail to predict the<br>
correct ordering.<br><br>You should try comparing the relative energies you get for a few<br>representative systems to experimental data where possible to identify if<br> the GGA (or LDA) suffers from any particular bias in the relative ordering<br>
of these states.<br><br>Hope that helps!<br>--<br>Heather K<br>Postdoc at Stanford University<br><br><br>On Wed, Dec 15, 2010 at 12:31 AM, Masoud Nahali <<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">masoudnahali at live.com</a>>wrote:<br>
</blockquote><pre><br>><i> Dear Quantum Espresso Users<br></i>><i><br></i>><i> I have used Ni.pbe-nd-rrkjus.UPF pseudo-potential for nickel in my project.<br></i>><i> In the info part of this pseudopotential has been written :<br>
</i>><i><br></i>><i> Info: Ni PBE 3d9 4s1 RRKJ3 US<br></i>><i><br></i>><i> But I know that the well established electron configuration for nickel is<br></i>><i> "3d8 4s2" and now I am too worry that it may cause an error in my work. May<br>
</i>><i> it ?<br></i>><i> I appreciate your help to understand the point in advance. Many Thanks<br></i>><i><br></i>><i><br></i>><i><br></i>><i> Best Wishes<br></i>><i> *<br></i>><i><br></i>><i> -----------------<br>
</i>><i><br></i>><i> Masoud Nahali<br></i>><i><br></i>><i> PhD Student of Physical Chemistry<br></i>><i> Sharif University of Technology<br></i>><i> *<br></i>><i><br></i></pre><div><i><font color="#000066" face="comic sans ms,sans-serif"></font></i> </div>
<div><i><font color="#000066" face="comic sans ms,sans-serif"></font></i> </div><br>