VASP Adsorption Setup Coaching -- 2
Budget: $30 – $250 AUD
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.
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.