<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Dear
Paolo<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">After I have
exchanged the </span><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">occupancies
of 4p and 3d states in Ti.pbe-mt_fhi.UPF, I perform the LDA+U calculation with
the Ti.pbe-mt_fhi.UPF, the errors appears as:</span><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";mso-ascii-theme-font:
major-latin;mso-hansi-theme-font:major-latin"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin"> Error in routine offset_atom_wfc (1):<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin"> wrong offset<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin"> </span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin"> stopping ...<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin"> </span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">I also try a
similar calculation with V.pbe-mt_fhi.UPF, it seems OK. Can you give me some
suggestions to solve the problem.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Thank you in
advance.</span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Evan<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">USC, China<o:p></o:p></span></p><br><br><br><br><div style="position:relative;zoom:1"></div><div id="divNeteaseMailCard"></div><br>At 2016-11-27 22:26:19, "Paolo Giannozzi" <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div dir="ltr"><div>FHI pseudopotentials do not contain information on the reference atomic configuration used in their generation. This is manually provided during the conversion to UPF format. It looks like a mistake. Just exchange the occupancies of 4p and 3d states: they are used only when generating the starting charge for self-consistency, and as a check to prevent usage of non-bound aromic states as Hubbard manifold.<br><br></div><div>Paolo<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Nov 27, 2016 at 2:42 PM, Hanghui Chen <span dir="ltr"><<a href="mailto:chenhanghuipwscf@gmail.com" target="_blank">chenhanghuipwscf@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">To whom it may concern,<div> I noticed an anomaly with the psp Ti.pbe-mt_fhi.UPF in the library. Its valence configuration reads as:</div><div><br></div><div><pre style="color:rgb(0,0,0);word-wrap:break-word;white-space:pre-wrap"> nl pn l occ Rcut Rcut US E pseu
4s 4 0 2.00 0.000 0.000 0.000000
4p 4 1 2.00 0.000 0.000 0.000000
3d 3 2 0.00 0.000 0.000 0.000000
4f 4 3 0.00 0.000 0.000 0.000000</pre><pre style="color:rgb(0,0,0);word-wrap:break-word;white-space:pre-wrap"><div style="color:rgb(34,34,34);font-family:arial,sans-serif;white-space:normal"> I personally think the occupancy for 4p and 3d are incorrect. The correct occupancy might be 4p: 0.00 and 3d: 2.00. <span style="color:rgb(0,0,0);white-space:pre-wrap">I am not sure whether this is indeed the correct psp or a bug in the psp. </span>I want to double check with the community, since it is a psp converted from the Abinit web site. </div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;white-space:normal"> </div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;white-space:normal"> A related question to this problem is that in the current implementation of DFT+U in QE, the occupancy for the 'correlated orbital' must have an occupancy larger than 0. Therefore for this psp of Ti, I can not turn on U on its d orbital. I am just curious, is "occupancy of the correlated orbital > 0" a strict condition? Can we make it "occupancy of the correlated orbital >= 0"? I manually changed the source code and it seems that there is no major difference as I have observed. </div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;white-space:normal"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;white-space:normal"> Thank you very much for your time.</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;white-space:normal"> Best regards.</div><span class="HOEnZb"><font color="#888888"><div style="color:rgb(34,34,34);font-family:arial,sans-serif;white-space:normal"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;white-space:normal">Hanghui Chen</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;white-space:normal">Assistant Professor of Physics</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;white-space:normal">New York University Shanghai</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;white-space:normal">Email: <a href="mailto:hanghui.chen@nyu.edu" target="_blank">hanghui.chen@nyu.edu</a></div></font></span></pre></div></div>
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