Hello! I am a student and I am new to using Quantum Espresso in Linux. My question is when performing DFT, is it possible to export the effective potential (Veff(r)) to be able to use this for calculations in MATLAB or via C code? And if this is possible, is there a way to then import results, such as a solved wave equation back into the DFT for calculating the Total Energy, eigenvalues, etc.? Any help would be greatly appreciated. I am new to Quantum Espresso and these sorts of calculations so any help is greatly appreciated. Thank you!
For the potential, you should be looking at the PP (PostProcessing) code that is available in the QE distribution. That allows you to plot different quantities from the self consistent calculations.
As for using your results as a base for QE calculation', that I don't know. I assume you should write your results in such a way that QE finds enough information for restarting the calculation from them. Not easy I presume as it requires the accurate knowledge on how QE writes its own files.
Some scalar quantities (VH, V_tot , LDOS, ...) can be exported into a cube file format, and 3d array. You can work with these quantities by your own script.
But If you want to do DFT with these exported data libxc libraries (python or C) can help you to form your own functionals.
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