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<p class="pre" style="mso-pagination:widow-orphan;"><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 class="pre" style="mso-pagination:widow-orphan;"><font
face="Times New Roman"><span style="font-size: 12pt;"> </span></font></p>
<p class="pre" style="mso-pagination:widow-orphan;"><font
face="Times New Roman"><span style="font-size: 12pt;">Greetings!</span><span
style="font-size: 12pt;"></span></font></p>
<p class="pre" style="mso-pagination:widow-orphan;"><font
face="Times New Roman"><span style="font-size: 12pt;"> </span></font></p>
<p class="pre" style="mso-pagination:widow-orphan;"><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 class="pre" style="mso-pagination:widow-orphan;"><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="mso-spacerun:'yes';font-family:宋体;font-style:italic;
font-size:12.0000pt;mso-font-kerning:0.0000pt;"></span></i></p>
<p class="pre" style="mso-pagination:widow-orphan;"><i><span
style="mso-spacerun:'yes';font-family:宋体;font-style:italic;
font-size:12.0000pt;mso-font-kerning:0.0000pt;"> </span></i></p>
<p class="pre" style="mso-pagination:widow-orphan;"><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"> System
geometry initialization</span></i></b><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"></span></i></b></p>
<p class="pre" style="mso-pagination:widow-orphan;"><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"> ------------------------------</span></i></b><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"></span></i></b></p>
<p class="pre" style="mso-pagination:widow-orphan;"><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"> </span></i></b></p>
<p class="pre" style="mso-pagination:widow-orphan;"><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></i></b><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"></span></i></b></p>
<p class="pre" style="mso-pagination:widow-orphan;"><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"> Error
in routine cp_read_cell (1):</span></i></b><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"></span></i></b></p>
<p class="pre" style="mso-pagination:widow-orphan;"><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"> xml
data file not found</span></i></b><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"></span></i></b></p>
<p class="pre" style="mso-pagination:widow-orphan;"><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></i></b><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"></span></i></b></p>
<p class="pre" style="mso-pagination:widow-orphan;"><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"> </span></i></b></p>
<p class="pre" style="mso-pagination:widow-orphan;"><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"> stopping
...</span></i></b><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"></span></i></b></p>
<p class="pre" style="mso-pagination:widow-orphan;"><b><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:bold;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"> </span></i></b></p>
<p class="pre" style="mso-pagination:widow-orphan;"><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 class="pre" style="mso-pagination:widow-orphan;"><font
face="Times New Roman"><span style="font-weight: normal;
font-size: 12pt;"><br>
</span></font></p>
<p class="pre" style="mso-pagination:widow-orphan;"><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 SiC_step1.1.in is for
restart.</span><span style="font-weight: normal; font-size:
12pt;"></span></font></p>
<p class="pre" style="mso-pagination:widow-orphan;"><font
face="Times New Roman"><span style="font-weight: normal;
font-size: 12pt;"> </span></font></p>
<p class="pre" style="mso-pagination:widow-orphan;"><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 class="pre" style="mso-pagination:widow-orphan;"><font
face="Times New Roman"><span style="font-weight: normal;
font-size: 12pt;"> </span></font></p>
<p class="pre" style="mso-pagination:widow-orphan;"><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 class="pre" style="mso-pagination:widow-orphan;"><font
face="Times New Roman"><span style="font-weight: normal;
font-size: 12pt;"> </span></font></p>
<p class="pre" style="mso-pagination:widow-orphan;"><font
face="Times New Roman"><span style="font-weight: normal;
font-size: 12pt;">Wei</span></font><i><span
style="mso-spacerun:'yes';font-family:宋体;font-weight:normal;
font-style:italic;font-size:12.0000pt;mso-font-kerning:0.0000pt;"></span></i></p>
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<pre class="moz-signature" 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 class="moz-txt-link-abbreviated" href="mailto:chenwei@ipe.ac.cn">chenwei@ipe.ac.cn</a>
<a class="moz-txt-link-freetext" href="Http://www.mpcs.cn/emms">Http://www.mpcs.cn/emms</a></pre>
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