<div dir="ltr"><div><div><div><div>Dear Michael,<br><br></div> Maybe this would help:<br><a href="http://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#desc_PARAMETER_FILE_NAME">http://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#desc_PARAMETER_FILE_NAME</a><br></div><SRC_ROOT>/tests/QS/dftd3.dat<br><br></div><div> The code reads in all the DFT-D3 parametres like C6 coefficients etc from the file - they are not coded into the CP2K itself so far as I know. (By the way another, shorter way of specifying the functional would be with <a href="http://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#list_REFERENCE_FUNCTIONAL">http://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#list_REFERENCE_FUNCTIONAL</a> )<br></div><div><br></div> Greetings from Paris,<br><br></div> apsi<br></div><div class="gmail_extra"><br><div class="gmail_quote">2014-10-14 15:48 GMT+02:00 Michael B <span dir="ltr"><<a href="mailto:michae...@epfl.ch" target="_blank">michae...@epfl.ch</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<br><br>I am currently running calculations on layered Ni(OH)2. In a first step I used a pure PBE GGA functionals and the calculations finished without problems. In a 2nd step I want to add van-der-Waals corrections to the DFT calculation. Here I am adding Grimme's D3 correction. Doing so results in the following error message:<br><br>---quote---<br>[...]<br> ********************************************<br> *** ERROR in open_file (MODULE cp_files) ***<br> ********************************************<br><br> *** The specified OLD file <DISPERSION_PARAMETERS> cannot be opened. It ***<br> *** does not exist. ***<br><br> *** Program stopped at line number 375 of MODULE cp_files ***<br>[...]<br>---quote---<br><br>To run the the calculation I use the following input:<br><br>---quote---<br>[...]<br>&XC<br>&VDW_POTENTIAL<br>POTENTIAL_TYPE PAIR_POTENTIAL<br>&PAIR_POTENTIAL<br>### D3_SCALING -> scaling parameters taken from <a href="http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html" target="_blank">http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html</a> ; for PBE: 1.0 1.217 0.722<br>D3_SCALING 1.0 1.217 0.722<br>TYPE DFTD3<br>LONG_RANGE_CORRECTION TRUE<br>&END PAIR_POTENTIAL<br>&END VDW_POTENTIAL<br>&XC_FUNCTIONAL PBE<br>&END XC_FUNCTIONAL<br>&END XC<br>[...]<br>---quote---<br><br>The error message seems to be related to a file defined by the command "PARAMETER_FILE_NAME" in the &PAIR_POTENTIAL section.<br><br>a) Which type of parameters does this file contain? (this is unfortunately not explained in the manual)<br>b) Where can I obtain the required parameters?<br><br>Thank you for your help!<br><br>With kind regards<span class="HOEnZb"><font color="#888888"><br><br>Michael<br></font></span></div><span class="HOEnZb"><font color="#888888"> <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+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </font></span></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari Paavo Seitsonen / <a href="mailto:Ari.P.S...@iki.fi" target="_blank">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br> Institut für Chemie der Universität Zürich<br> Tel: +41 44 63 55 44 97 / Mobile: +41 79 71 90 935</div> </div>