I am trying to do dft calculations on the surface of Heterogeneous catalysts using Quantum espresso code. What would be a good software (free or open-source if available or other paid options) to adsorb molecules on the catalyst surface.
C B Sarath Kumar Balaji
I am talking about periodic systems (which can not be described in gaussian) using slab models and as already mentioned using quantum espresso code. Thank you for your concerns though..
You can do research "DFT study of adsorption of molecules on any kind of materials' surfaces" by Quantum Esspresso. QE is quite good such that calculations.
Alternatively, you can use VASP, Abinit and Castep for similar studies.
Sabuhi Badalov I am aware of the fact that QE is good at these calculations. That's why I am using it. I am asking if there is any software (graphical user interface, not the DFT code) to make input files that can handle crystal information, as well as individual molecules, with proper geometry (rather than providing only crystallographic positions). No more comments about quantum espresso code, please...
Actually, I never used the graphical user interface for QE, because QE also provide some codes for that reasons. You should look examples.
However, there are several links to help some users for it.
If you want to input generate you can use following:
link:https://www.materialscloud.org/work/tools/qeinputgenerator
for K point path:
https://www.materialscloud.org/work/tools/seekpath
for phonon dispersion:
https://www.materialscloud.org/work/tools/interactivephonon
If you will use VASP, you can use "P4Vasp" for this purposes.
There are lot of python code to plot some special purposes in GitHub, you can find it. if you need more special help, you can write to personal message to me. I can help you to built nice collaboration to publication.
You may watch the videos in the foloowing link, they are explaining how to use Vesta for this purpose. hope its helpful.
links:
part1: https://youtu.be/m7IEYUJP-AQ?list=PL987XEDtdIUxZ09a5p5gT2iXUkFpM1w0x
Part2: https://youtu.be/oMXxZBXLGSU
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