spline problem with GENPOT

[daniel.... at gmail.com]

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 
section:

&SPLINE 
R0_NB 0.00001 
NPOINTS 500000 
&END SPLINE 

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

Thanks, 

Daniel Sadowsky 
Ecole Polytechnique Fédérale de Lausanne 
Environmental Chemistry Modeling Laboratory 

EPFL ENAC IIE LMCO 
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>