[ase-users] C2 dimer convergence problem

[Huang Bing]

Hi,
I got stuck with the convergence problem of C2 dimer relaxation.
I've tried everything except the last one suggested in the link:
http://beowulf.cheme.cmu.edu/jacapo/troubleshooting.html<http://beowulf.cheme.cmu.edu/jacapo/troubleshooting.html#poor-convergence-of-atoms-molecules>
#poor-convergence-of-atoms-molecules<http://beowulf.cheme.cmu.edu/jacapo/troubleshooting.html#poor-convergence-of-atoms-molecules>

I interpret the lines
"""
So start out with:

ft = 0.2 (or 0.1, whatever works)

iterate for a while and converge the density if possible, and then use:

ft = 0.0001
"""
as first we relax the C2 dimer with ft=0.2 and then we restart the
relaxation based on the optimzed geometry and density with ft=0.001,
I found it not working, is there anything wrong with my understanding?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20101015/ddee51ca/attachment.html>