The calculation I made in Materials Studio CASTEP was constantly giving errors, so I did the same calculation by choosing DFT-D and this time it did not give an error. Does the fact that I have done it with DFT-D cause a problem for me to compare with my other results without choosing DFT-D?
Hi Ahmet,
What sort of system / properties are you looking at?
An honest answer to this question requires more information.
Best wishes,
Rob
Hi Robert,
Thank you so much for your reply,
In an intermetallic compound composed of Al, Fe, and B, I subtracted the Fe element in a certain proportion and add transition metals such as V as the fourth alloying element. But in this system, when I ticked the optimized cell my geometric optimization calculation gives me an error and when I use DFT-D correction, it didint give me an error. In addition, before the geometric optimization, a convergence test was performed for both the cut-off energy and the k-points.
Hi Ahmet,
Glad to hear you have done your convergence testing.
What does the error say when you don't use DFT-D?
Robert
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