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
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
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