Your first project

First steps: The literature review

Make sure you master all the basics of DFT calculations in VASP, the VASP documentation, and the content of our internal wiki relevant to your project.
Print 20-50 papers related to your project. Give priority to those recent, published in high-impact journals, and cover both theoretical and experimental ones.
Read these papers (Seriously!). Highlight all information relevant to you. Start at least with the 20-25 you find more relevant.
Sketch some ideas: What you can and cannot get from DFT (and related) simulations. What information will be useful to you.
Update your paper list each week, including at least one new paper. Keep reading throughout all your project.

Establish your research objectives in the light of the ideas you got from literature, your supervisor, and your colleagues.
Plan which calculations you need to submit to cover these objectives.
Plan how you want to process such data.

Write a first draft of the paper, even a crude one, containing at least the objective, the methods, and a backbone of the discussion.
Include an early abstract and conclusions. Do not be afraid to strongly edit those later on if your initial impressions were wrong.
Identify any potential gap in logic that would need to be filled, and cover it (Akin to Feynman's technique).
Select a target journal in the light of the expected impact. Adopt the format of such a Journal early on.
Update your coworkers and collaborators on a regular basis. Mind uploading your draft into iciq's mysharepoint (for Word) or Overleaf (for LaTeX).
Use an automated reference manager. Recommended: Mendeley (Word) and Bibtex (LaTeX).
Do all line art in Origin. Mind the Colour_codes standard in the group.
See recent group publications and adapt your style (colours, structures in Blender or xcrysden, nomenclature, etc.) to the group.

Be humble when you write your Reply to reviewers. Keep reviewing all previous steps.
Once you get your paper accepted, and before publication, contact the Scientific Communication department at ICIQ and prepare relevant notes.