VASP Adsorption Setup Coaching

I am midway through a DFT study on how ethylene-glycol molecules adsorb onto a Ni(111) slab and I would like an expert to sit with me—remotely and in real time—to ensure every step of the initial setup is done correctly. The focus is the pre-processing stage rather than post-processing or error fixing. What I want to achieve during our sessions • Build and visualise a clean Ni(111) surface in VESTA, confirm lattice parameters, and cleave the correct supercell. • Import and orient an ethylene-glycol molecule, edit bond lengths/angles where necessary, and place it in several plausible adsorption geometries. • Convert the final scene into accurate POSCAR (and related) input files, verifying atom ordering, vacuum spacing and selective-dynamics flags. Although VESTA is my primary environment, you should feel comfortable cross-checking structures in Avogadro or similar if it speeds things up. Session format Live screen-share (Zoom, Teams or your preferred platform), with me performing the clicks while you guide. I expect to book 2–3 short sessions first; we can extend if needed once the basic workflow is locked down. Deliverable At the end of our time I will have: 1. A validated VESTA file and POSCAR for the clean surface. 2. One or more POSCARs of the molecule–surface systems ready for VASP relaxation runs. 3. A short written checklist of the key steps we covered so I can reproduce the process alone. If you have hands-on experience preparing surface adsorption calculations in VASP and can explain concepts clearly as we go, I look forward to learning from you.

Project ID: 40531260