I did a branch of the DFT calculation to find the stable cell parameter (a) .
I didn't get the smooth curve for energy(E) v.s a. There is some point out of concave curve that I had to repeat calculation for them to get the best energy.
Now I doubt about the result and I look for techniques to test the stability of wave function like like something in GAUSSIAN code.
Dear Jila Amini,
You can run a vc_relax calculation that gives you the best lattice parameters for your structure and then you can compare it to the result you obtain from the minimisation of the energy. This kind of calculation tries to minimise the residual pressure.
On the other hand, the fact that when you run different calculations you obtain different energy vs a values suggests that your parameters are not converged, or that you are somewhat overconverging, i.e. the difference that you see is essentially numerical noise. Without more information about your input files and atomic structure it difficult to be more helpful.
I hope this helps,
Roberto
Dear Roberto D'Agosta.
Thanks for your good recommend. I'll try it. Hope it works
Best
Jila
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