It does not matter, it is only need to be roughly centered -- Lorenzo Paulatto Written on a virtual keyboard with real fingers
On 28 Jul 2017 9:36 p.m., "Dr. Robert Molt Jr." < r.molt.chemical.phys...@gmail.com> wrote: > Good evening, > > I am confused by the "centering" requirements of ESM. It is stated that: > > Requires cell with a_3 lattice vector along z, > normal to the xy plane, with the slab centered > around z=0. Also requires symmetry checking to be > disabled along z, either by setting nosym > <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#nosym> > = .TRUE. > or by very slight displacement (i.e., 5e-4 a.u.) > of the slab along z. > > I have constructed a slab which is symmetric about the xy plane and > centered around z=0 contour. This is fine and good. > > However, once I add the adsorbate molecule, I cannot have > symmetry...unless it is intended that I add the same adsorbate molecule on > the "bottom" of the simulation, too? I am unclear what is meant by the slab > being "centered." Center of mass? Center of symmetry? > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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