[CPMD-list] P-RFO

[Salomon Billeter]

Hi,

possibly, this is caused by the size of your box. It looks much too small.
This could cause a problem especially if you are studying molecular
decompositiion where the space between the molecules you are forming is
very important. The Hockney Poisson solver (default for isolated system)
requires the density to disappear at the border. For practical hints on the
box size, you can have a look at the posting of 17 Aug 2002 by J. Hutter in
this list. Do you see any negative eigenvalue of the Hessian at the
transition state geometry from the literature?

Best regards,
Salomon