<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 class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="line-height:1.7;color:rgb(0,0,0);font-size:14px;font-family:Arial"><div><font face="宋体" size="3"></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 face="宋体" size="3">

</font><p style="margin:0cm 0cm 0pt" class="MsoNormal"><span lang="EN-US"> </span></p><font face="宋体" size="3">

</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 class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="line-height:1.7;color:rgb(0,0,0);font-size:14px;font-family:Arial"><div><font face="宋体" size="3">

</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 face="宋体" size="3">

</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-size:12pt;font-family:"Cambria","serif"" 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-size:12pt;font-family:"Cambria","serif"" 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" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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