VASP2CIF(1)

✨ VASP2CIF ✨

okay bestie, gather round, because this is the lil tool that takes your VASP POSCAR+POTCAR/OUTCAR files and turns them into straight-up CIF format files 💖 it's a User Commands girly and honestly? she ate.

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🌸 NAME 🌸

vasp2cif — the tool that makes CIF format files out of VASP POSCAR+POTCAR/OUTCAR files. that's it. that's the job. she does it and she does it well 🫶

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🎀 SYNOPSIS 🎀

vasp2cif [options]

no positional args, no drama, just vibes and options. periodt 💅

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🌈 OPTIONS 🌈

• -h, --help — shows this help message and then dips. classic. ✨
• -v, --verbose — prints the CIF straight to stdout. like, loud and proud, no file needed 💬
• -o FILE, --output=FILE — saves the CIF to the named file instead of just screaming it into your terminal. very demure, very mindful 📁
• -e list of elements, --elements=list of elements — supply elements if there's no POTCAR hanging around. for example:

--elements="Fe,Co,Ni"

no POTCAR? no problem, bestie, just tell her who's in there 🧪

• --occupancies=list of occupanciess — supplies the concentrations of the elements. must match the elements in POSCAR. for example:

--occupancies="1.0,0.5,0.5"

match them up, don't freestyle it, fr fr ⚖️

• --displacement-vector=[x,y,z] — a vector in relative coordinates that displaces all the atoms before they get output to the .cif file. everybody moves together, it's giving choreography 💃
• --findsym-tolerance=FINDSYMTOL — the tolerance used for FINDSYM. default is 0, which is the minimal value. tiny tolerance, big precision energy 🔍
• --no-findsym — don't run FINDSYM to find the symmetry of the crystal. sometimes you just don't wanna know 🚫

lowkey important: --occupancies has to match the elements in POSCAR or it's not gonna be a good time, okay? 🫠

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mwah, that's the whole page! 💜

this gorgeous thing is vasp2cif version 2.1.0+dfsg, dated February 2024, and she's out here serving under User Commands. go make some CIFs, bestie, you've got this 👑💖