Dear Sir, 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? My object is to verify the BaTiO3 phonon properties and investigate the other perovskite ferroelectics.
Would someone provide the demo input to verify the BaTiO3 phonon properties? Thanks! Hsin-Yen Chen Computing Centre, Academia Sinica P.O. Box 1-8, Nankang, Taipei 11529 TAIWAN TEL: 886-2-27899247 FAX: 886-2-27836444 E-mail: [EMAIL PROTECTED]
