<div dir="ltr"><div>To read data from the previous step you need to set ndr = ndw of the previous step</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Dec 17, 2020 at 8:24 AM Wei Chen <<a href="mailto:chenwei@ipe.ac.cn">chenwei@ipe.ac.cn</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p><font face="Times New Roman"><span style="font-size:12pt">Hello </span><span style="font-size:12pt">Everyone,</span><span style="font-size:12pt"></span></font></p>
<p><font face="Times New Roman"><span style="font-size:12pt"> </span></font></p>
<p><font face="Times New Roman"><span style="font-size:12pt">Greetings!</span><span style="font-size:12pt"></span></font></p>
<p><font face="Times New Roman"><span style="font-size:12pt"> </span></font></p>
<p><font face="Times New Roman"><span style="font-size:12pt">I am
trying to do the Car-Parrinello molecular dynamics of SiC
which </span><span style="font-size:12pt">consist of </span><span style="font-size:12pt">64</span><span style="font-size:12pt"> atoms.</span><span style="font-size:12pt"> I have
successfully performed the first run for electronic
minimization with fixed ions and cell. </span><span style="font-size:12pt">But when I tried to </span><span style="font-size:12pt">rerun the system after having
minimized the electrons by changing restart mode =</span><span style="font-size:12pt"></span></font></p>
<p><font face="Times New Roman"><span style="font-size:12pt">’from
scratch’ to restart mode = ’reset_counters’, I always get the
error:</span></font><i><span style="font-family:宋体;font-style:italic;font-size:12pt"></span></i></p>
<p><i><span style="font-family:宋体;font-style:italic;font-size:12pt"> </span></i></p>
<p><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"> System
geometry initialization</span></i></b><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"></span></i></b></p>
<p><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"> ------------------------------</span></i></b><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"></span></i></b></p>
<p><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"> </span></i></b></p>
<p><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></i></b><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"></span></i></b></p>
<p><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"> Error
in routine cp_read_cell (1):</span></i></b><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"></span></i></b></p>
<p><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"> xml
data file not found</span></i></b><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"></span></i></b></p>
<p><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></i></b><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"></span></i></b></p>
<p><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"> </span></i></b></p>
<p><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"> stopping
...</span></i></b><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"></span></i></b></p>
<p><b><i><span style="font-family:宋体;font-weight:bold;font-style:italic;font-size:12pt"> </span></i></b></p>
<p><font face="Times New Roman"><span style="font-weight:normal;font-size:12pt">However, I could find the
data-file-schema.xml in the outdir.</span></font></p>
<p><font face="Times New Roman"><span style="font-weight:normal;font-size:12pt"><br>
</span></font></p>
<p><font face="Times New Roman"><span style="font-weight:normal;font-size:12pt">In the attachments, SiC_step1.in is the
input file for the first run, and <a href="http://SiC_step1.1.in" target="_blank">SiC_step1.1.in</a> is for
restart.</span><span style="font-weight:normal;font-size:12pt"></span></font></p>
<p><font face="Times New Roman"><span style="font-weight:normal;font-size:12pt"> </span></font></p>
<p><font face="Times New Roman"><span style="font-size:12pt">Your
response is highly appreciated.</span><span style="font-size:12pt"></span></font></p>
<p><font face="Times New Roman"><span style="font-weight:normal;font-size:12pt"> </span></font></p>
<p><font face="Times New Roman"><span style="font-weight:normal;font-size:12pt">Best wishes,</span><span style="font-weight:normal;font-size:12pt"></span></font></p>
<p><font face="Times New Roman"><span style="font-weight:normal;font-size:12pt"> </span></font></p>
<p><font face="Times New Roman"><span style="font-weight:normal;font-size:12pt">Wei</span></font><i><span style="font-family:宋体;font-weight:normal;font-style:italic;font-size:12pt"></span></i></p>
<p>
</p>
<pre cols="72">--
State Key Laboratory of Multi-Phase Complex Systems
Institute of Process Engineering (IPE)
Chinese Academy of Sciences (CAS)
P.O. Box 353, Beijing 100190, China
Tel: +86-10-8254 4839
Fax: +86-10-6255 8065
Email: <a href="mailto:chenwei@ipe.ac.cn" target="_blank">chenwei@ipe.ac.cn</a>
<a href="Http://www.mpcs.cn/emms" target="_blank">Http://www.mpcs.cn/emms</a></pre>
</div>
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