<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div><div>Dear all, especially Mr. Smogunov and Mr.<font class="Apple-style-span" color="#323232" face="arial, helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 18px; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;"> Dal Corso,</span></font></div><div><font class="Apple-style-span" color="#323232" face="arial, helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 18px; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;"><br></span></font></div><div><font class="Apple-style-span" color="#323232" face="arial, helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 18px; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;">I have treated several systems containing the element Bi - the scf calculations went well. For now I am interested in the complex bandstructure and every time pwcond interrupted with the error message:</span></font></div><div><font class="Apple-style-span" color="#323232" face="arial, helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 18px; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;"><br></span></font></div><div><font class="Apple-style-span" color="#323232" face="arial, helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 18px; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;">from four : error #1</span></font></div><div><font class="Apple-style-span" color="#323232" face="arial, helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 18px; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;">ls not programmed</span></font></div><div><font class="Apple-style-span" color="#323232" face="arial, helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 18px; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;"><br></span></font></div><div><font class="Apple-style-span" color="#323232" face="arial, helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 18px; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;">After some investigations in the code I found out, that the calculation of the complex bstr. is only possible up to an angular momentum of l=2 (esp. the bidimensional FT of the beta function) and the pseudo Bi has contributions of f-orbitals - so the error can be understood.</span></font></div><div><font class="Apple-style-span" color="#323232" face="arial, helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 18px; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;">So my question is whether it is possible to omit the expansion of l>2 per parameter, as they are not physically relevant for my system or the other case to implement the FT for l=3. In the latter case is there some explaining literature?</span></font></div><div><font class="Apple-style-span" color="#323232" face="arial, helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 18px; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;"><br></span></font></div><div><font class="Apple-style-span" color="#323232" face="arial, helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 18px; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;">Thanks in advance...</span></font></div><div><font class="Apple-style-span" color="#323232" face="arial, helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 18px; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;"><br></span></font></div><div><font class="Apple-style-span" color="#323232" face="arial, helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 18px; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;">Nicki </span></font></div><div><br></div><div><br></div><div>-------------------------------------------------------------</div><div>Nicki Frank Hinsche, Dipl. Phys.</div><div>Institute of physics - Theoretical physics,</div><div>Martin-Luther-University Halle-Wittenberg,</div><div>Von-Seckendorff-Platz 1, Room 1.07<br>D-06120 Halle/Saale, Germany<br>Tel.: ++49 345 5525460</div></div>-------------------------------------------------------------</div><div><br></div></div></body></html>