[CP2K-user] Free surface creation

Travis polla... at gmail.com
Mon Nov 16 18:51:26 UTC 2020


A list of some software for generating slabs,

Commercial: VirtualNanoLab, MedeA, Materials Studio, Amsterdam modeling 
Free: atomsk, burai, pymatgen, Atomic Simulation Environment, check 
Materials Project for VASP pre-optimized surface (rescale the coordinates 
and lattice parameters to match your CP2K results), supposedly Avogadro and 
VESTA can do it as well but I've never used them for slab generation, check 
SI of papers using the same surface for coordinates


On Monday, November 16, 2020 at 1:24:50 PM UTC-5 raj... at gmail.com wrote:

> Hi all,
> This is Rajorshi from IIT Kharagpur. I am trying to create a free surface 
> of silicon dioxide in order to simulate contact angle between water and 
> silicon dioxide. Only the molecules on one face of the surface interacts 
> with water molecules while the molecules on the other face remain fixed. 
> iWhile I know how to create cubical simulation boxes, I have no idea how to 
> create a free surface. Can anyone please help me out ? Thanks in advance.
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