spline problem with GENPOT

daniel.... at gmail.com daniel.... at gmail.com
Fri Sep 4 13:18:48 UTC 2015

I am doing alchemical transformations in FIST using GENPOT, and run into an 
error when the potential that I specify in GENPOT becomes too “exotic”:

*** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) *** 

*** GEOMETRY wrong or EMAX_SPLINE too small! *** 

Typically, this is because atoms are “too close” together, but given the 
potential that I specified (which contains partially annihilated 
particles), there *should* occasionally be atoms very close together. The 
only solution that I have found is to add the following to the input 

R0_NB 0.00001 
NPOINTS 500000 

The problem is that, even at very high values of "NPOINTS", there are still 
convergence problems. Is there a better way to do this? 


Daniel Sadowsky 
Ecole Polytechnique Fédérale de Lausanne 
Environmental Chemistry Modeling Laboratory 

GR C2 555 (Bâtiment GR) 
Station 2 
CH- 1015 Lausanne 
+41 21 69 38074 
daniel.... at epfl.ch
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150904/72c4f66c/attachment.htm>

More information about the CP2K-user mailing list