<div dir="ltr">Thanks, Prof. Hutter. That will be a helpful addition.<br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font size="1" color="#000000">--------------------------------------------------------------------<br><font face="arial, helvetica, sans-serif">SRK <b>Chaitanya</b> Sharma, Yamijala.</font></font></div><div dir="ltr"><font size="1" color="#000000"><font face="arial, helvetica, sans-serif"><a href="http://www.bmwong-group.com/group-members/" target="_blank">http://www.bmwong-group.com/group-members/</a></font></font></div><div dir="ltr"><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Sep 14, 2018 at 7:21 AM,  <span dir="ltr"><<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<br>
<br>
no, such an option is not available. However, we will take it <br>
as something to add for a future version.<br>
<br>
You can stop a run at any point during an MD by creating a file<br>
with the name EXIT in the run directory.<br>
<br>
regards<br>
<br>
Juerg<br>
------------------------------<wbr>------------------------------<wbr>--<br>
Juerg Hutter                         Phone : ++41 44 635 4491<br>
Institut für Chemie C                FAX   : ++41 44 635 6838<br>
Universität Zürich                   E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a><br>
Winterthurerstrasse 190<br>
CH-8057 Zürich, Switzerland<br>
------------------------------<wbr>------------------------------<wbr>---<br>
<br>
-----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----<br>
To: "cp2k" <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>><br>
From: "Sharma SRK Chaitanya Yamijala" <br>
Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br>
Date: 09/12/2018 09:13PM<br>
Subject: [CP2K:10725] How to stop MD, if SCF (inner/outer) doesn't converge?<br>
<br>
Hi,<br>
<br>
Is there a way to stop the MD run, if SCF (inner/outer) doesn't converge? After going through the "motion/MD" section in the reference manual, I couldn't find it (Maybe I have overlooked!).<br>
<br>
Thanks,<br>
Sharma.<br>
<br>
  -- <br>
 You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
 To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br>
 To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br>
 Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br>
 For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br>
<span class="HOEnZb"><font color="#888888"> <br>
<br>
-- <br>
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br>
To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/W1EGL1vGhC0/unsubscribe" rel="noreferrer" target="_blank">https://groups.google.com/d/<wbr>topic/cp2k/W1EGL1vGhC0/<wbr>unsubscribe</a>.<br>
To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br>
To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br>
</font></span></blockquote></div><br></div>