On Thu, 13 May 2004, Hsin-Yen Chen wrote:
| I like to optimize the BaTiO3 bulk in Cublic phase.
| However, the MD.TypeOfRun CG was not converged with MD.NumCGsteps 500.
| Furthermore, I checked that the output file to find the message,
| siesta: System type = molecule. Did it be right?
Not if you wanted to calculate bulk.
Check your lattice parameters and internal coordinates.
SIESTA thinks you have a molecule because your lattice parameters
are too large.
Cubic BaTiO3 has no internal degrees of freedom, so you would be better off
just running a sequence of few volumes, in order to get optimized volume
and bulk modulus, than doing a full CG search.
| My object is to verify the BaTiO3 phonon properties and investigate the other
| perovskite ferroelectics.
Good luck. Check your electronic structure and bulk modulus against
already available calculation data.
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany |
+-- [EMAIL PROTECTED] - http://www.home.uni-osnabrueck.de/apostnik/ --+
