On 07/28/2011 10:45 AM, krishna Mohan Grangadhran Prasanna wrote:
Dear List,
I am optimizing a Graphene+TCNE ((CN)2C=C(CN)2)) Diels-Alder adduct
using the .fdf file and geometries attached in this mail.
I use CG for the minimizing, and it done only the initial step and it
got crashed.
The issue is caused by the wrong formatted myFDFpart.fdf file.
Just remove all of the leading white space from all of the %block and
%endblock lines and try again.
I don't know whether this is the bug/restriction of the siesta code, I
use siesta-3.0-rc2 and can run your example smoothly with the above
revision.
Regards
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
