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different VASP5.3.3 version, different RPA results

Posted: Tue Feb 04, 2014 6:21 pm
by Nanaxhi
I have to VASP5.3.3 version compiled on two different machines, at different times of the year. They both work fine and give me the exact same results for "normal" calculations of DFT energies.

However, when I run an RPA calculation, the 3rd and the 4th steps ( the "determination of all virtual states by an exact diagonalisation of the DFT Hamiltoninan" and the calculation of the ACFDT-RPA correlation, Ec) report different kinds of values. I've noticed that in the fourth step, the version i think is the latest one, gives "total correlation" instead of "RPA correlation" in the OUTCAR. Does this mean that I have to subtract the RPA correlation from the total? If so, how?

I am using the exact same files (INCAR, POTCAR, POSCAR and KPOINTS).

Any help would be much appreciated.
Best,
N.

Re: different VASP5.3.3 version, different RPA results

Posted: Tue Sep 10, 2024 2:36 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP