<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 Mateo,</div><div><br></div><div>Thank you very much.</div><div><br></div><div>Trinh</div><div><br></div><span id="OLK_SRC_BODY_SECTION"><div style="font-family:Calibri; font-size:11pt; text-align:left; color:black; BORDER-BOTTOM: medium none; BORDER-LEFT: medium none; PADDING-BOTTOM: 0in; PADDING-LEFT: 0in; PADDING-RIGHT: 0in; BORDER-TOP: #b5c4df 1pt solid; BORDER-RIGHT: medium none; PADDING-TOP: 3pt"><span style="font-weight:bold">From: </span> Matteo Cococcioni <<a href="mailto:matteo@umn.edu">matteo@umn.edu</a>><br><span style="font-weight:bold">Reply-To: </span> PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br><span style="font-weight:bold">Date: </span> Tue, 13 Sep 2011 14:41:56 -0700<br><span style="font-weight:bold">To: </span> PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br><span style="font-weight:bold">Subject: </span> Re: [Pw_forum] Cu PP for LDA+U<br></div><div><br></div><br><br><div class="gmail_quote">On Tue, Sep 13, 2011 at 1:46 PM, Vo, Trinh (388C) <span dir="ltr"><<a href="mailto:Trinh.Vo@jpl.nasa.gov">Trinh.Vo@jpl.nasa.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div style="word-wrap:break-word;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 style="font-family:monospace;white-space:pre-wrap">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></pre></div></blockquote><div><br>Dear Trinh,<br><br>
no. actually the code now normalizes the atomic wfcs whose norm is not one at the beginning of the calculation. So <br>whether atomic wfcs are normalized or not should not matter at all.<br><br>I don't know much about PAW so I cannot help with the rest.<br><br>regards,<br><br>Matteo<br><br> </div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap: break-word; color: rgb(0, 0, 0); font-size: 14px; font-family: Calibri,sans-serif;"><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></div><br>_______________________________________________<br>
Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br></blockquote></div><br><br clear="all"><br>-- <br><font color="#888888">Matteo Cococcioni<br>
Department of Chemical Engineering and Materials Science,<br>
University of Minnesota<br>
421 Washington Av. SE<br>
Minneapolis, MN 55455<br>
Tel. +1 612 624 9056 Fax +1 612 626 7246</font><br></span></body></html>