[QE-users] Restart in hibrid calculations

[Lucas Nicolás Lodeiro Moraga]

Hi all!

I ran a HSE calculation with fixed ocupations, and I forget request one
more band to have the CBM value. Then I tried to restart the calculation
using the wfc or/and density to shorten the time calculation but it can not
be possible.
The calculation begin with GGA calculation, then it is not possible.

I think that can be done if for a restart calculation with wfc, the first
step would be calculate the Vx fock. Or in other case if it can be done,
when the calculation is finished the Vx fock could be written just like the
density.

Maybe I do not know enough and this is very dificult or impossible.
There are other forms to restart a hybrid calculation with the same kpoints
and all parameters?

Regards

Lucas Lodeiro
Universidad de Chile
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190509/dfe49f69/attachment.html>