Does anyone know that if there exists any DFT code which can calculate formation energy of charged defects on surfaces? I can only find the method devised by Dr. Komsa et al in PRL 110, 095505 (2013), and PRX 4, 031044 (2014). But I have not found any DFT code (like VASP, CASTEP, WIEN2K, ..., etc) implemented with this method. Or do you know any other code which can process the VASP output files to correct the formation energy of charged defects on surfaces?
Thank you very much for replying and I appreciate your helps!
Hi,
We have recently released a code which can help you: CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations. It can be used to obtain corrections for charged defects in bulk, 2D, slab and 1D systems. This code can take as input cube or xsf files of the potential. There exist utilities that can convert the VASP potential file into the cube format.
The code is obtainable from: http://www.physics.iisc.ernet.in/~mjain/pages/software.html
The associated paper: https://arxiv.org/abs/1705.01491
Please feel free to contact us in case of any trouble during installation or running of the code.
I am having a similar issue. I may implement a solution in python in future.
Or as Mit pointed out, you can try CoFFEE.
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