VASP Adsorption Setup Coaching -- 2

$30-250 AUD

Closed

Posted 7 days ago

$30-250 AUD

Paid on delivery

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.

Engineering

Matlab and Mathematica

Mechanical Engineering

Finite Element Analysis

Project ID: 40531364

About the project

7 proposals

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Active 4 days ago

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7 freelancers are bidding on average $119 AUD for this job

@sabayijs

I have all software installed on my work station. I can draw for you the molecules at different locations using either Julia script or xtb in orca combined with orca. I will also make for you the Molecule in vesta. I will provide all the steps to make poscar file. Dft is my thing, if you would also like to use software like gaussian and orca I can help.

$250 AUD in 7 days

4.3

(12 reviews)

4.6

@trm66614

I can help you set up your DFT study on ethylene-glycol adsorption on Ni(111). My experience in Matlab and Mathematica enables me to assist with the VESTA setup. We will ensure a clean Ni(111) surface is built correctly, confirming lattice parameters and cleaving the right supercell. I'll guide you on orienting the ethylene-glycol molecule, adjusting bond lengths and angles, and placing it in feasible adsorption geometries. We can use screen-share sessions to ensure you understand each step. At the end, you will have a validated VESTA file, accurate POSCAR files, and a checklist for future use. What specific aspects of the adsorption process do you want to focus on the most? What current challenges are you facing in your DFT study? How confident are you in using VESTA for setting up the surface? What specific aspects of the adsorption process do you want to focus on the most? Do you prefer a particular platform for the sessions?

$30 AUD in 11 days

5.0

(1 review)

3.1

@rakhshanz3

My name is Rakhshan and I'm an AI-enthusiast with nearly 20 years of experience in academia, software engineering, and leadership. My extensive background in teaching, research, and problem-solving make me the perfect candidate to guide you through your VASP adsorption setup. My deep understanding of Artificial Intelligence and Machine Learning would allow me to explain complex concepts in a way that's easily digestible for you. Moreover, I have hands-on experience with similar computational tasks including computer vision, image processing, data science, and predictive analytics. This means that not only can I help you build and validate the VESTA file and POSCAR accurately for the clean surface but also create one or more POSCARs of the molecule-surface systems ready for VASP relaxation runs

$30 AUD in 7 days

0.0

(0 reviews)

0.0

@graphicart466

Hello, I am confident in guiding you through your DFT study setup, especially with expertise in mechanical engineering principles applied to surface and molecular modeling. My experience extends to detailed visualization in VESTA and similar tools, ensuring proper lattice parameters, supercell cleaving, and accurate POSCAR generation. I will effectively cross-check structures in Avogadro, optimize the attachment process of ethylene-glycol molecules, and verify adsorption geometries. Our sessions will be systematic with clear checklists, making your process reproducible and reliable. I look forward to assisting you remotely via screen-share, ensuring precise setup for your VASP calculations. Thanks, Gourav What specific challenges or concerns do you have about the ethylene-glycol adsorption setup that I can help clarify during our sessions?.

$30 AUD in 1 day