<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear all,<div class=""><br class=""></div><div class="">I’m trying to make a test calculation of a crystal containing the Gd atom. I use the DFT+U scheme.</div><div class="">However, as the program starts, I’ve immediately facing the following error:</div><div class=""><br class=""></div><div class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class=""> Error in routine offset_atom_wfc (2):<br class=""> wrong offset<br class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">I’ve browsed the PW/src/offset_atom_wfc.f90 routine. It seems (that is what I have understood) that while in Modules/set_hubbard_l.f90 it is set </div><div class=""><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">hubbard_l = 3</span> for that atomic species, in the pseudo potential file (see e.g. <a href="http://www.quantum-espresso.org/upf_files/Gd.pbe-spdn-kjpaw_psl.1.0.0.UPF" class="">http://www.quantum-espresso.org/upf_files/Gd.pbe-spdn-kjpaw_psl.1.0.0.UPF</a>)</div><div class="">the l=3 wave function is not found.</div><div class="">The atomic configuration of Gd is Xe 4f7 5d1 6s2.</div><div class=""><br class=""></div><div class="">So my question is:</div><div class=""><br class=""></div><div class="">i) it is sufficient to solve the problem or wrong to set hubbard_l = 2 in <span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">Modules/set_hubbard_l.f90?</span></div><div class=""><font color="#000000" class=""><span style="caret-color: rgb(0, 0, 0);" class="">ii) more importantly (sorry for the basic question, I’v never considered systems with f electrons): why f electrons are not considered in the pseudo file?</span></font></div><div class=""><font color="#000000" class="">Should the Hubbard U be more important for those l=3 electronic states than for l=2 states?</font></div><div class=""><font color="#000000" class=""><br class=""></font></div><div class=""><font color="#000000" class="">Thanks for any answer you could provide.</font></div><div class=""><font color="#000000" class=""><br class=""></font></div><div class=""><font color="#000000" class="">Giovanni</font></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> <a href="mailto:gcantele@gmail.com" class="">gcantele@gmail.com</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele" class="">https://sites.google.com/view/giovanni-cantele</a></div></div></div></div>
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