<div dir="ltr">I have run your job and cannot reproduce your problem<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Sep 12, 2017 at 12:55 PM, Madhurya Chandel <span dir="ltr"><<a href="mailto:madhurya.svnit@gmail.com" target="_blank">madhurya.svnit@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"><div><div><div><div><div>Respected Sir, <br><br></div>One more thing I am still not able to get the solution of the error<br><br> forrtl: severe (24): end-of-file during read, unit 27, file /home/f2013877/QE/Madhurya/pws<wbr>cf.update<br>Image PC Routine Line Source<br>pw.x 0000000000B8E509 Unknown Unknown Unknown<br>pw.x 0000000000BC68CD Unknown Unknown Unknown<br>pw.x 0000000000BC492E Unknown Unknown Unknown<br>pw.x 000000000044061C extrapolation_mp_ 63 update_pot.f90<br>pw.x 000000000040679A run_pwscf_ 146 run_pwscf.f90<br>pw.x 00000000004064A5 MAIN__ 30 pwscf.f90<br>pw.x 000000000040641E Unknown Unknown Unknown<br>libc.so.6 00007FF3CA052B15 Unknown Unknown Unknown<br>pw.x 0000000000406329 Unknown Unknown Unknown<br><br><br></div>Why this "pwscf.update" file is generating after getting incomplete output file along with above mention error? <br></div><br></div>Thanking you<br><br></div><span class="">With regards <br>Madhurya <br><div>Research scholar<br></div>BITS Pilani Goa Campus (INDIA)<div><div><div><div><div><br><br></div></div></div></div></div></span><div><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Sep 12, 2017 at 4:16 PM, Madhurya Chandel <span dir="ltr"><<a href="mailto:madhurya.svnit@gmail.com" target="_blank">madhurya.svnit@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><div><div><div><div><div><div>Respected Sir, <br><br></div>As you said in the previous mail that due to Fe-O and O-O distance my molecule will not converge. <br></div>1) So to make it converge what are the changes I have to do?<br></div>2) How will it affect the molecule converge? Is there any relation between distance and converge?<br><br></div>Please help me to clear these point. <br><br></div><div>Thanking you<br></div><div><br></div>With regards <br></div>Madhurya <br></div><div>Research scholar<br></div>BITS Pilani Goa Campus (INDIA)<br><div><div><div><div><div><br></div></div></div></div></div></div><div class="gmail_extra"><div><div class="m_-6317022468820503100gmail-h5"><br><div class="gmail_quote">On Mon, Sep 11, 2017 at 12:19 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><span>On Sun, Sep 10, 2017 at 4:05 PM, Madhurya Chandel <span dir="ltr"><<a href="mailto:madhurya.svnit@gmail.com" target="_blank">madhurya.svnit@gmail.com</a>></span> wrote:<br></span><div class="gmail_extra"><div class="gmail_quote"><span><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><div><div> From where did you get this (<b>your input has Fe-O distance 0.17 A, O-O distance 0.28 A</b>)?<span class="m_-6317022468820503100gmail-m_-3035560604610741900m_-5418969239691520831m_-5070093607321040680gmail-HOEnZb"><font color="#888888"><span style="color:rgb(0,0,0)"> </span></font></span></div></div></div></div></blockquote><div><br></div></span><div>from auxiliary code "dist.x", distributed with QE<br> <br></div><span><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><div><div>Ho<span class="m_-6317022468820503100gmail-m_-3035560604610741900m_-5418969239691520831m_-5070093607321040680gmail-HOEnZb"><font color="#888888"><span style="color:rgb(0,0,0)">w this is creating the problem in my calculation?</span></font></span></div></div></div></div></blockquote><div><br></div></span><div>it will not converge<br><br clear="all"></div></div><span>-- <br><div class="m_-6317022468820503100gmail-m_-3035560604610741900m_-5418969239691520831gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. <a href="https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+33100+Udine,+Italy&entry=gmail&source=g" target="_blank">Udine, via delle Scienze 208, 33100 Udine, Italy</a><br>Phone <a href="tel:+39%200432%20558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:+39%200432%20558222" value="+390432558222" target="_blank">+39-0432-558222</a><br><br></div></div></div></div></div>
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</blockquote></div><br><br clear="all"><br></div></div><span class="m_-6317022468820503100gmail-">-- <br><div class="m_-6317022468820503100gmail-m_-3035560604610741900gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><p style="margin:0px 0px 0.0001pt"><span style="font-size:10pt"><b><font face="arial, helvetica, sans-serif">Madhurya Chandel</font></b></span></p><font face="arial, helvetica, sans-serif"><b>Research Scholar <br></b></font></div><div><font face="arial, helvetica, sans-serif"><b>Department of Chemistry <br></b></font></div><div><font face="arial, helvetica, sans-serif"><b>BITS PILANI, GOA campus<br></b></font></div><div dir="ltr"><p style="margin:0px 0px 0.0001pt"><b><font face="arial, helvetica, sans-serif"><a href="tel:+91%2075075%2046773" value="+917507546773" target="_blank">+91-7507546773</a></font></b></p></div></div></div></div></div></div></div></div></div></div>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="m_-6317022468820503100gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><p style="margin:0px 0px 0.0001pt"><span style="font-size:10pt"><b><font face="arial, helvetica, sans-serif">Madhurya Chandel</font></b></span></p><font face="arial, helvetica, sans-serif"><b>Research Scholar <br></b></font></div><div><font face="arial, helvetica, sans-serif"><b>Department of Chemistry <br></b></font></div><div><font face="arial, helvetica, sans-serif"><b>BITS PILANI, GOA campus<br></b></font></div><div dir="ltr"><p style="margin:0px 0px 0.0001pt"><b><font face="arial, helvetica, sans-serif"><a href="tel:+91%2075075%2046773" value="+917507546773" target="_blank">+91-7507546773</a></font></b></p></div></div></div></div></div></div></div></div></div></div>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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