[QE-developers] cp.x description and usage - technicality

[Massa Dario]

Kind developers,

I write to ask you regarding a technicality in the description and usage of cp.x, in particular regarding metals.

As far as I understood ensemble DFT is a sort of experimental stage, but still, following the input description of cp.x I have some doubt on either how the description suggests to work with it either its actual way of working in the code

Let me write here what I understood from the cp.x page should be done in order to work with CPMD with metals.

Since a smearing is needed, there is the need of setting

  *   occupations='ensemble'

which should force the electron_dynamics to be

  *   electron_dynamics='cg'

and

  *   tcg='.TRUE.'

and the orthogonalization to be set all the time to

  *   othorgonalization='Gram_Schmidt'

which however is not suggested to be used to avoid incurring in incorrect energies and eigenvalues.

Am I losing some detail or is is as I have written? If the only way of doing this is setting Gram Schmidt orthogonalization for all the steps, does it mean that CP with metals is impractical?

Would you suggest moving to BOMD for this kind of problem?

Thank you in advance for your support

Best regards,

Dario Massa

----------------------------
Ph.D. specialist at NOMATEN,
Center of Excellence in Multifunctional Materials
Address: Andrzeja Sołtana 7, 05-400, Otwock, Poland
Cellphone: +48 695 785 698




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