<div dir="ltr">Hi Juerg,<div><br></div><div>Thank you very much.</div><div><br></div><div>Kind regards,</div><div><br></div><div>Nimali</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Sep 23, 2019 at 5:26 PM <<a href="mailto:hut...@chem.uzh.ch">hut...@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>
this should be it. You might want to set additional keywords to<br>
optimize performance.<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
<br>
# vdW-DF-B88:<br>
# J Klimes, DR Bowler, A Michaelides,<br>
# Chemical accuracy for the van der Waals density functional,<br>
# Journal of Physics: Condensed Matter 22, 022201 (2010).<br>
#<br>
# CUTOFF should be optimised for accuracy and efficiency<br>
#<br>
    &XC<br>
      &XC_FUNCTIONAL<br>
        &LIBXC<br>
          FUNCTIONAL XC_GGA_X_OPTB88_VDW<br>
        &END LIBXC<br>
        &PW92<br>
        &END PW92<br>
      &END XC_FUNCTIONAL<br>
      &vdW_POTENTIAL<br>
         DISPERSION_FUNCTIONAL NON_LOCAL<br>
         &NON_LOCAL<br>
           TYPE DRSLL<br>
           VERBOSE_OUTPUT<br>
           KERNEL_FILE_NAME vdW_kernel_table.dat<br>
         &END NON_LOCAL<br>
      &END vdW_POTENTIAL<br>
    &END XC<br>
<br>
--------------------------------------------------------------<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" target="_blank">hut...@chem.uzh.ch</a><br>
Winterthurerstrasse 190<br>
CH-8057 Zürich, Switzerland<br>
---------------------------------------------------------------<br>
<br>
-----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: -----<br>
To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br>
From: "Nimali Rathnayake" <br>
Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br>
Date: 09/23/2019 06:22AM<br>
Subject: [CP2K:12249] How to use optB88-vdW functional correctly in cp2k?<br>
<br>
Dear CP2k users,<br>
<br>
I am trying to use the optB88-vdW function in cp2k for my calculations.<br>
<br>
Can anyone teach me how to put this function under XC subsection?<br>
<br>
Thank you.<br>
<br>
Kind regards,<br>
<br>
Nimali<br>
<br>
<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font color="#073763">Thank you,</font></div><div dir="ltr"><font color="#073763"><br></font></div><div><font color="#073763">Best Regards,</font></div><div><font color="#073763"><br></font></div><div><font color="#073763">Nimali</font></div><div dir="ltr"><font color="#073763"><br></font><div><span style="background-color:rgb(255,255,255)"><font color="#674ea7"><br></font></span></div></div></div></div></div></div></div></div></div>