[Pw_forum] Another SCF convergence problem

Paolo Giannozzi giannozz at nest.sns.it
Wed Oct 3 10:16:44 CEST 2007

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?

-------------- next part --------------
A non-text attachment was scrubbed...
Name: swnt_bndl.pw.inp
Type: application/octet-stream
Size: 2501 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20071003/53029a1c/attachment.obj>
-------------- next part --------------

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

More information about the users mailing list