[QE-users] relax with assume_isolated='2D'

[Lucian D. Filip]

Hello all,

I am a bit confused about the assume_isolated='2D' option. In the 
documentation it is mentioned:

" - As for ESM above, only in-plane stresses make sense and one

      should usecell_dofree  <https://www.quantum-espresso.org/Doc/INPUT_PW.html#cell_dofree>= '2Dxy' in a*vc-relax*  calculation."

does this apply for calculation = 'relax' ?

I would like to relax a slab in the z direction while keeping x and y positions fixed. Is this something which is allowed by the assume_isolated='2D'? I have tried it and the total energy started to oscillate between two values until the nstep was reached.


Regards,

Lucian
  

-- 
Dr. Lucian Dragos Filip
National Institute of Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail:lucian.filip at infim.ro
Website:https://lucianfilip.wordpress.com/
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