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:[email protected]
Website:https://lucianfilip.wordpress.com/
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