On 08/01/2011 11:01 AM, Peter Koval wrote:
Dear Zahra,
please try this input. I think it should work well.
This input file is wrong in format, at least, the following block should
looks like:
%block AtomicCoordinatesAndAtomicSpecies
2.26130498 -0.71988749 2.49378713 1
...
%endblock AtomicCoordinatesAndAtomicSpecies
Perhaps siesta will just ignore the fields which appeared in the
original one. But it's a non-standard example.
In addition, this input file will give the following errors when running
it with siesta-3.0-rc2:
------------
MINVEC: BASIS VECTORS ARE LINEARLY DEPENDENT
------------
But I don't know how to re-correct it ;-(
Regards
Best regards,
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
