HSE06 calculations in VASP 6.6.0 vs VASP 6.3.0

[shivam_sharma]

Hi,

I used vasp 6.6.0 recently with HSE06 hybrid exchange functional. The total energy calculated by vasp 6.6.0 is off by approximately 30eV in comparison to vasp 6.3.0. This affects the band gap and forces significantly. I saw that all other energies are same but exchange energy is off by 30eV and that is reflected in the total energy of the system as well.

I have used same settings for both the versions. What could be the source of this offset?
Let me know if you need more information.

Many thanks,
Shivam

[michael_wolloch]

Dear Shivam Sharma,

Thanks for reaching out.

Please provide all your input and relevant output files (at least OUTCAR) for both your calculations, as per the posting guidelines.

In this case, it will also help if you provide the toolchains you used for your builds, and the makefile.include files if you have them.
Without this information, it is impossible to know what is going on.

We do have a sizable number of regression tests in our validation tests that check hybrid functionals, including HSE06, so you can also run those tests if you want. Set:

Code: Select all

export VASP_TESTSUITE_RUN_HYB=Y

in your .conf file in the testsuite folder to select only the hybrid functional tests.

We, of course, validated VASP 6.6.0 against the full test suite before we released it.

Cheers, Michael