Thank you for your reply. I will try again.<div><br></div><div><div>Best wishes,  </div><div>Evelyn</div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, March 31, 2021 at 7:15:20 PM UTC+8 jgh 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>yes you can turn the check off:
<br>
<br>CP2K_INPUT / FORCE_EVAL / DFT / QS / XTB  --> CHECK_ATOMIC_CHARGES False
<br>
<br>If you do this, you have to check that the program converged on a physically
<br>meaningful state by inspecting the Mulliken charges.
<br>Often you can switch back to the default once you have converged your system
<br>once and you proceed using restarts.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>--------------------------------------------------------------
<br>Juerg Hutter                         Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a>
<br>Institut für Chemie C                FAX   : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a>
<br>Universität Zürich                   E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<br>From: "Evelyn Navarro" 
<br>Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a>
<br>Date: 03/30/2021 04:46AM
<br>Subject: [CP2K:15039] CHECK_ATOMIC_CHARGES
<br>
<br>Hello,All
<br>
<br>I would like to know about CHECK_ATOMIC_CHARGES, which is used in XTB.Can't it be turned off?If it's F, does it have to be the wrong answer?Are there any cases where it's F?
<br>
<br>Best wishes,  
<br>Evelyn
<br>
<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">cp...@googlegroups.com</a>.
<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0e5a077b-1e87-4145-93d3-a9fb6a5691fcn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/0e5a077b-1e87-4145-93d3-a9fb6a5691fcn%2540googlegroups.com&source=gmail&ust=1617352644893000&usg=AFQjCNGvwLwvnsfNge-9xlplbKhFBrKVPw">https://groups.google.com/d/msgid/cp2k/0e5a077b-1e87-4145-93d3-a9fb6a5691fcn%40googlegroups.com</a>.
<br> 
<br></blockquote></div>