Re: [SIESTA-L] How to optimize the bulk with SIESTA

2004-05-18 Thread Andrei Postnikov
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

[SIESTA-L] How to optimize the bulk with SIESTA

2004-05-13 Thread Hsin-Yen Chen
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