<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div><font size="3" face="宋体">
</font><p style="margin: 0cm 0cm 0pt;" class="MsoNormal"><span lang="EN-US"><font face="Calibri">Dear Paulatto and Paolo</font></span></p><font size="3" face="宋体">
</font><p style="margin: 0cm 0cm 0pt;" class="MsoNormal"><span lang="EN-US"><o:p><font face="Calibri"> </font></o:p></span></p><font size="3" face="宋体">
</font><p style="margin: 0cm 0cm 0pt;" class="MsoNormal"><span lang="EN-US"><font face="Calibri">Thank you for your kind reply.</font></span></p><font size="3" face="宋体">
</font><p style="margin: 0cm 0cm 0pt;" class="MsoNormal"><span style="color: black; font-family: " Cambria="" mso-ascii-theme-font:="" major-latin="" mso-hansi-theme-font:="" major-latin="" lang="EN-US">Another
question, for the pseudo Ni.pz-nd-rrkjus.UPF</span><span lang="EN-US"><font face="Calibri">, which <span style="color: black;">was generated with a Scalar-Relativistic Calculation, is it
generated with spin-polarized as there are two electronic channels for each angular momentum shell (such as 4S, 4P, and 3D).</span></font></span></p><font size="3" face="宋体">
</font><p style="margin: 0cm 0cm 0pt;" class="MsoNormal"><span lang="EN-US"><o:p><font face="Calibri"> </font></o:p></span></p><font size="3" face="宋体">
</font><p style="margin: 0cm 0cm 0pt;" class="MsoNormal"><span lang="EN-US"><font face="Calibri">Regards.</font></span></p><font size="3" face="宋体">
</font><p style="margin: 0cm 0cm 0pt;" class="MsoNormal"><span lang="EN-US"><font face="Calibri">Fei</font></span></p><font size="3" face="宋体">
</font><p style="margin: 0cm 0cm 0pt;" class="MsoNormal"><span lang="EN-US"><font face="Calibri">USC, China</font></span></p><font size="3" face="宋体">
</font><br><br><br><br><br></div><div style="position: relative; zoom: 1;"></div><div id="divNeteaseMailCard"></div><div><br></div>At 2015-08-28 14:48:02, "Paolo Giannozzi" <p.giannozzi@gmail.com> wrote:<br> <blockquote style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;" id="isReplyContent"><div dir="ltr"><br><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Aug 26, 2015 at 5:26 AM, evan <span dir="ltr"><<a href="mailto:ewan26@126.com" target="_blank">ewan26@126.com</a>></span> wrote:<br><br><blockquote style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;" class="gmail_quote"><div style="color: rgb(0, 0, 0); line-height: 1.7; font-family: Arial; font-size: 14px;"><div><font size="3" face="宋体"></font><p style="margin: 0cm 0cm 0pt;" class="MsoNormal"><span lang="EN-US"><b>Thank you for your kind reply. </b></span><span lang="EN-US"><b>In the directory of espresso-5.2.0/PW/tests,
after typing the following commands,</b><u></u><u></u></span></p><font size="3" face="宋体">
</font><p style="margin: 0cm 0cm 0pt;" class="MsoNormal"><span lang="EN-US"> </span></p><font size="3" face="宋体">
</font><p style="margin: 0cm 0cm 0pt;" class="MsoNormal"><span lang="EN-US">$ pw.x <
<a href="http://b3lyp-h2o.in" target="_blank">b3lyp-h2o.in</a> >& out.log</span></p></div></div></blockquote><div><br></div><div>"./check-pw.x,j <a href="http://b3lyp-h2o.in">b3lyp-h2o.in</a>" is the correct command. It sets the directory where pseudopotential files are. Likely, the code is looking somewhere else and finding incorrect PP files.<span lang="EN-US"><br><br></span></div><blockquote style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;" class="gmail_quote"><div style="color: rgb(0, 0, 0); line-height: 1.7; font-family: Arial; font-size: 14px;"><div><font size="3" face="宋体">
</font><p style="margin: 0cm 0cm 0pt;" class="MsoNormal"><span lang="EN-US"><span> </span>Error in routine read_ncpp (2):<u></u><u></u></span></p><font size="3" face="宋体">
</font><p style="margin: 0cm 0cm 0pt;" class="MsoNormal"><span lang="EN-US"><span> </span>Wrong nlc or nnl</span></p></div></div></blockquote><div><font size="2"><span style="font-family: arial,helvetica,sans-serif;"><br></span></font></div><div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt; direction: ltr;"><font size="2"><span style="font-family: arial,helvetica,sans-serif;">The meaning of </span></font><span style="font-family: " Cambria="" font-size:="" lang="EN-US"><font size="2"><span style="font-family: arial,helvetica,sans-serif;">“SLA
PZ NOGX NOGC” is explained in the header of Modules/funct.f90<br><br></span></font></span></div><div style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 10pt;"><span style="font-family: " Cambria="" font-size:="" lang="EN-US"><font size="2"><span style="font-family: arial,helvetica,sans-serif;">Paolo<br></span></font></span></div></div><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><span><span><font color="#888888">Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" target="_blank" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" target="_blank" value="+390432558222">+39-0432-558222</a></font></span></span></div></div></div></div>
</div></div>
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