[CP2K:5835] the effect of XC_GRID section

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Nov 11 09:01:52 UTC 2014


this option leads to smoother convergence of XC wrt the cutoff.
However, it also changes the converged value. You have to decide
what behavior you prefer.
It is not necessary for any type of calculation but again, due
to the smoother convergence might help for geometry optimizations.


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: jiabo le 
Sent by: cp... at googlegroups.com
Date: 11/10/2014 07:51PM
Subject: [CP2K:5835] the effect of XC_GRID section

Does anyone know the effect of  section &XC_GRID for a CP2K input file, is this section necessary for running GEO-OPT? The XC functional I choose is PBE.   &XC_GRID
         XC_SMOOTH_RHO NN10
      &END XC_GRID


You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.

To post to this group, send email to cp... at googlegroups.com.

Visit this group at http://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.

More information about the CP2K-user mailing list