I would like to run HSE06 calculation using libxc. I just want to make sure if it is the correct way to run it.
I perform two runs. The first run uses PBE with normal DFT calculation:
tasks
0
xctype
100 101 130
Then I perform a second with Hartree Fock calculation and set the correlation part (exchange part
has to be 0 else there will be error message, right?) as HSE06 functional:
tasks
5
xctype
100 0 428
Is it the correct way to run HSE06?
Thanks,
Shu-Ting Pi
University of California, Davis
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it's not, because elk does not support screened hybrids. And I don't quite trust the usual hybrids. I remember there were issues and I'm not quite sure if these have been resolved by now.
Regards,
Markus
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hello,
I would like to run HSE06 calculation using libxc. I just want to make sure if it is the correct way to run it.
I perform two runs. The first run uses PBE with normal DFT calculation:
Then I perform a second with Hartree Fock calculation and set the correlation part (exchange part
has to be 0 else there will be error message, right?) as HSE06 functional:
Is it the correct way to run HSE06?
Thanks,
Shu-Ting Pi
University of California, Davis
Hi Shu-Ting,
it's not, because elk does not support screened hybrids. And I don't quite trust the usual hybrids. I remember there were issues and I'm not quite sure if these have been resolved by now.
Regards,
Markus