<html><head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; color: rgb(0, 0, 0); font-size: 14px; font-family: Calibri, sans-serif; "><div>Dear All,</div><div><br></div><div>I am doing a test calculation for YBa2Cu3O6 compound. I go through all the Pps on PWSCF website. I noticed a comment in a link "details" for the PP "Cu-pbe-d-rrkjus.UPF." a comment,</div><div>"<span class="Apple-style-span" style="font-family: monospace; white-space: pre; ">The original version of this pseudopotential file contained unnormalized</span></div><pre>atomic orbitals, which could be a source of trouble for LDA+U calculations.On April 26, 2006 an updated version, containing normalized atomic orbitals,
was uploaded to the site."</pre><pre>Does it mean that any PP that have unnormalized atomic orbitals will give unreliable results in LDA+U calculation. </pre><pre>I used the PP "Cu-pbe-n-van_gipaw.UPF" for one test calculation, and I got a message in the output </pre><pre>"WARNING: atomic wfc # 6 for atom type 3 has zero norm
WARNING: atomic wfc # 6 for atom type 4 has zero norm
WARNING: atomic wfc # 6 for atom type 5 has zero norm
WARNING: atomic wfc # 2 for atom type 6 has zero norm
WARNING: atomic wfc # 4 for atom type 6 has zero norm"</pre><pre>I guess the message may be the unnormalized atomic wfc. </pre><pre>However, using both Pps above, I still have metallic solution, while it should have been an insulator. I guess the problem is not just unnormalized atomic wfc but other things (e.g occupation matrix,…), and I have to figure it out. </pre><pre>Thank you,</pre><pre>Trinh</pre><pre>Computation Group</pre><pre>JPL/CalTech </pre><pre><br></pre><pre><br></pre></body></html>