[Pw_forum] Another SCF convergence problem

[Paolo Giannozzi]

On Oct 2, 2007, at 22:51 , Vidur Parkash wrote:

> I'm trying to perform a SCf calculation on a carbon nanotube cluster
> (metallic system), and no matter what i do the results do not  
> converge.

there is a small utility pwtools/dist.x (documentation in the header of
file pwtools/dist.f) that gives you atomic distances and neighbors. It
is not fancy but it accepts input data in a format (see below) that is
very similar to the format of input data for pw.x . What I get with your
data is a C-C distance of 2.45A. Is this what you want?

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Paolo
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222