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/ --+
