[gpaw-users] LCAO performance - HMOR zeolite

[Ask Hjorth Larsen]

Hi

On Thu, 9 Feb 2012, dbjra at student.dtu.dk wrote:

> Dear Gpaw users,
>
> I need to perform a number of calculations on the H-MOR zeolite and as
> the first step I tried to optimize the positions of the atoms in the unit
> cell. I did the calculation both in the finite-difference and LCAO modes.
> I was a bit surprised that the LCAO mode is only twice as fast. Do you
> have any comments on that?
>
> The relevant part of the code is below. When performing the LCAO
> calculation I only change mode to "lcao". GPAW output files are attached.
>
> Best regards,
> Dominik

Try enabling scalapack:

   GPAW(parallel=dict(sl_default=(4, 2, 64)), ..).

(Also, run it on just one node unless there is more than one k-point in 
the irreducible Brillouin zone.)

Regards
Ask