Dear Masoud,<div><br></div><div>You are correct in that the pseudopotential was generated in the state 3d9 4s1. </div><div><br></div><div>One minor point is that according to NIST (<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 experimental atomic energy levels of Ni are:</div>
<div><br></div><div>^3F(3d84s2) ~0 and ^3D(3d94s1) ~ <0.1 eV, ^1D(3d94s1) ~ <0.5 eV.</div><div><br></div><div>However, the good news is that, the state in which the pseudopotential was generated should not prevent you from accurately describing states that have 3d84s2 character since the core electrons from a 3d94s1 and 3d84s2 Ni should be described fairly similarly. </div>
<div><br></div><div>You can also verify the character of your electronic states using any of the postprocessing codes (e.g. projected density of states from projwfc.x)</div><div><br></div><div>Note: A more serious problem is that if your extended system (i.e. more than one atom) has numerous solutions close in energy comparable to the character of the atomic system, most x-c functionals will likely fail to predict the correct ordering. </div>
<div><br></div><div>You should try comparing the relative energies you get for a few representative systems to experimental data where possible to identify if the GGA (or LDA) suffers from any particular bias in the relative ordering of these states.</div>
<div><br></div><div><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; "><div>Hope that helps!</div><div>--</div><div>Heather K</div><div>Postdoc at Stanford University</div>
<div><br></div></span></div><div><br><div class="gmail_quote">On Wed, Dec 15, 2010 at 12:31 AM, Masoud Nahali <span dir="ltr"><<a href="mailto:masoudnahali@live.com" target="_blank">masoudnahali@live.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Quantum Espresso Users<br><br>I have used Ni.pbe-nd-rrkjus.UPF pseudo-potential for nickel in my project. In the info part of this pseudopotential has been written :<br><br>Info: Ni PBE 3d9 4s1 RRKJ3 US<br><br>But I know that the well established electron configuration for nickel is "3d8 4s2" and now I am too worry that it may cause an error in my work. May it ?<br>
I appreciate your help to understand the point in advance. Many Thanks <br><br clear="all"><br><div> <div> <span style="font-family:comic sans ms,sans-serif">Best Wishes</span><br>
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<p style="margin:0in 0in 0pt;line-height:normal"><font size="2"><i><span style="color:rgb(0, 0, 102);font-family:'Comic Sans MS'">-----------------</span></i><span style="font-family:'Times New Roman','serif'"></span></font></p>
<p style="margin:0in 0in 0pt;line-height:normal"><font size="2"><i><span style="color:rgb(0, 0, 102);font-family:'Comic Sans MS'">Masoud Nahali <span> </span></span></i><span style="font-family:'Times New Roman','serif'"></span></font></p>
<p style="margin:0in 0in 0pt;line-height:normal"><i><font color="#000000"><font size="2"><span style="line-height:115%;font-family:'Times New Roman','serif'">PhD Student of Physical Chemistry<br>Sharif University of Technology</span></font></font></i></p>
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