[Pw_forum] Re: a question about a calculation on a relatively large system

[umari at democritos.it]

Dear Peter,

If you have to deal with large systems in a supercell
sampled only at the gamma point, you could perform
ionic relaxation using the CPV code cp.x.
For this task you should peform a damped molecular dynamics,
using either a Car-Parrinello or a Born-Oppenheimer
scheme, (the latter should be used for metallic systems).
It works fine with large systems up to hundreds of atoms.

Best regards,

Paolo Umari

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