[QE-users] vc-relax with PBE0 not converging

[Bidault, Xavier]

Hello,

I have a molecular crystal (1 unit cell = 56 atoms). I use SG15 ONCV 1.2 pseudopotential and Grimme D2 correction.
Using vc-relax with PBE, the structure converges, no problem.
But with PBE0, density and pressure oscillate without dampening (see figure below - Pressure remains negative, and not close to zero). Is there any particular strategy with PBE0?

  *   vc-relax with PBE and then starting from the result and use PBE0?
  *   relax with PBE0 and then vc-relax?
  *   any simulation parameter to change (ion dynamics and/or cell dynamics - currently BFGS)?
  *   any strategy with PBE0?

[cid:ff10511e-c1ff-4370-a85d-f491329e2243]
Thank you,
Xavier

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