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One of the things that has most pissed me off about these papers is that VASP is proprietary and requires a license to use.
by NotSuspicious 3y ago
One of the things that has most pissed me off about these papers is that VASP is proprietary and requires a license to use.
- montecarl 3y agoSome context on VASP from someone who worked with it for about 10 years. VASP is a very common projector augmented wave (PAW) planewave DFT program in the solid state physics/chemistry community. I used it for about 10 years when I was doing computational chemistry. It is distributed as a tarball of FORTRAN90 files, so in some sense all researchers that use it have access to the source code. The research group I was in maintained a set of patches against the source code to implement additional functionality for transition state searches (useful for modeling solid state reactions). Opensource alternatives exist, but are not as widely accepted (or somehow as fast in my experience). GPAW[1] is one example. It is unfortunate that it is not an opensource program, however, among the large community of scientist with access to the software the source code is available and is well understood and accepted. It is more or less the defacto standard against which other solid state DFT programs are tested. [1] https://wiki.fysik.dtu.dk/gpaw https://wiki.fysik.dtu.dk/gpaw
- DC-3 3y agoFor anyone else totally clueless about chemistry: According to Wikipedia DFT in this context stands for 'Density-functional theory' and not 'Discrete Fourier Transform' as I assumed given the references to waves.
- stabbles 3y agoHow about Quantum Espresso [1] and CP2K [2]? They're both open source [1] https://www.quantum-espresso.org/ https://www.quantum-espresso.org/ [2] https://www.cp2k.org/ https://www.cp2k.org/