<div dir="ltr">I simulated the same at the DZVP-GTH basis set then it did not provide an abrupt result with the same functional, but when I changed the basis set to aug-DZVP-GTH basis set then the result is abnormal.<br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font face="arial, sans-serif">with regards</font><div><font face="arial, sans-serif" color="#999999"><i>Amit Kumar <br>Research Scholar<br>Department of Chemistry<br>MNIT Jaipur</i></font><br></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 25, 2023 at 2:12 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</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">Hi<br>
<br>
your XC section asks for a non complete functional. See the examples for correct definition of<br>
functionals.<br>
I would also strongly advice to test new setups on smaller systems before starting MD on<br>
such large systems.<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
From: 'AMIT KUMAR' via cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br>
Sent: Wednesday, January 25, 2023 6:24 AM<br>
To: cp2k<br>
Subject: [CP2K:18381] problem with basis set<br>
<br>
I want to simulate the water molecule at aug--DZVP-GTH basis set with blyp functional, but<br>
after one step there is a drastic change in temperature and kinetic energy occurs.<br>
I have attached the input file and energy file below. what I have done wrong.<br>
<br>
Thanks a lot<br>
<br>
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