Hi JH,<div>thank you for the reply! I managed to get it working, however my SE calculations and my DFT calculations takes about the same time for the same structure. I was wondering how to fix this, perhaps maybe some sources that would help? Because I was under the impression that SE is order of magnitudes faster.</div><div><br /></div><div>Thank you so much once again!</div><div>Stefani </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, January 4, 2024 at 9:36:42 AM UTC Jürg Hutter wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>you need to choose another preconditioner for the OT method.
<br>See
<br>FORCE_EVAL/DFT/SCF/OT/PRECONDITIONER
<br>for options. I would suggest to use
<br>FULL_SINGLE_INVERSE
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Alexandria Setiono <<a href data-email-masked rel="nofollow">stefani.a...@gmail.com</a>>
<br>Sent: Wednesday, January 3, 2024 12:01 AM
<br>To: cp2k
<br>Subject: [CP2K:19693] help: Full_kinetic not available for semi-empirical methods
<br>
<br>Dear CP2K community, I am a first year PhD Student new to CP2K. I am trying to use the Semi Empirical methods to get MD trajectories, however, I was returned with the following error:
<br>'Full_kinetic not available for semi-empirical methods'
<br>
<br>I am wondering where I can find further informations about semi-empirical methods on cp2k or a way to fix this error. Any help is welcomed! :)
<br>thank you so much in advance!
<br>
<br>Many thanks,
<br>Stefani
<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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>.
<br>To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0623481b-e2c9-41af-999b-80beb0df898dn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/0623481b-e2c9-41af-999b-80beb0df898dn%2540googlegroups.com&source=gmail&ust=1705617460464000&usg=AOvVaw0j3d30qgea-N2tAb68RtLH">https://groups.google.com/d/msgid/cp2k/0623481b-e2c9-41af-999b-80beb0df898dn%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/0623481b-e2c9-41af-999b-80beb0df898dn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/0623481b-e2c9-41af-999b-80beb0df898dn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1705617460464000&usg=AOvVaw2RRHH-SPB5AagAkPdYxbYd">https://groups.google.com/d/msgid/cp2k/0623481b-e2c9-41af-999b-80beb0df898dn%40googlegroups.com?utm_medium=email&utm_source=footer</a>>.
<br></blockquote></div>

<p></p>

-- <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+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/74241591-0cc1-4e79-a081-7e1ad5c799f5n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/74241591-0cc1-4e79-a081-7e1ad5c799f5n%40googlegroups.com</a>.<br />