<div dir="ltr"><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><span class="gmail_default">D</span>ear All,<br></div><div class="gmail_quote"><div dir="ltr"><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><span class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">i use </span>Sm.pbe-spdn-rrkjus_psl.1.0.0.UPF<span class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">, downloaded from QE web page, </span> for my system which contains Sm atoms. <br></div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">the electronic configuration of Sm contains f orbitals and the configuration is </div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><b style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)">1s2 | 2s2 2p6 | 3s2 3p6 3d10 | 4s2 4p6 4d10 5s2 5p6 4f6 6s2</b><br></div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">when gone through this potential file i could see<br></div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"> Valence configuration:<br> nl pn l occ Rcut Rcut US E pseu<br> 5S 1 0 2.00 1.400 1.700 -3.480513<br> 6S 2 0 1.50 1.400 1.700 -0.320378<br> 5P 2 1 6.00 1.400 1.800 -1.957179<br> 6P 3 1 0.50 1.400 1.800 -0.119872<br> 5D 3 2 1.00 1.400 2.000 -0.238636<br> Generation configuration:<br> 5S 1 0 2.00 1.400 1.700 -3.480555<br> 6S 2 0 1.50 1.400 1.700 -0.320387<br> 5P 2 1 6.00 1.400 1.800 -1.957209<br> 6P 3 1 0.50 1.400 1.800 -0.119877<br> 5D 3 2 1.00 1.400 2.000 -0.238652<br> 5D 3 2 0.00 1.400 2.000 2.000000<br></div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">...</div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">and</div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"> &input<br></div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"> title='Sm',<br> zed=62.0,<br> rel=1,<br> <span class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)"></span>config='[Xe] 4f5.0 5d1.0 6s1.5 6p0.5',<br> iswitch=3,<br> dft='PBE'<br> /<br></div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">...</div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">when i did PDOS calculation<span class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">, </span> i do not see any f orbital contribution. "Valence configuration:" and " Generation configuration: " and the keyword "config" in &input card are different from each other. <span class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">my question is </span></div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><span class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">whether electrons f orbitals are treated as core electron ? if yes the why it is so ?</span><br></div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><br></div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">your explanation would be more help </div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><br></div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">best regards </div><div style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><br></div><div><div dir="ltr" class="m_3424313493853992100gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="tahoma, sans-serif" size="2" color="#0b5394">Muthu Vallinayagam</font></div><div><div style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">PhD - student</div><div style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">HZDR, Germany </div><br></div></div></div></div></div></div></div>
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