<div dir="ltr"><br>Thanks Frederick for your contribution.<div>Actually I did some changes based on your comment and now is running but very slowly. I am wondering if this might be the reason?</div><div><br></div><div>I attached the modified input file. would you please have a look and give me your comment?</div><div><br></div><div>Cheers</div><div>Farzaneh<br><br><br><br><br>On Thursday, August 8, 2019 at 1:20:47 PM UTC+2, Frederick Stein wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Farzaneh,<div><br></div><div>You have to set up a Hartree-Fock section and use a different vdW potential. You need basically the same setup like with its metaGGA version wB97XM-V (<a href="https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/ARya5uM-pA4/2wt5PgtkAQAJ" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/ARya5uM-pA4/2wt5PgtkAQAJ';return true;" onclick="this.href='https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/ARya5uM-pA4/2wt5PgtkAQAJ';return true;">https://groups.google.com/<wbr>forum/#!searchin/cp2k/wb97x%<wbr>7Csort:date/cp2k/ARya5uM-pA4/<wbr>2wt5PgtkAQAJ</a>).<br><br><br>Regards</div><div>Frederick</div></div></blockquote></div></div>