[Pw_forum] unneeded pseudopotentials?

[Lorenzo Paulatto]

On Monday, January 25, 2016 06:29:58 PM Евгений Пермяков wrote:
> Hello!
> I need to perform a series of computations, varing the central atom of my
> system. I want to go through 6 different metals. Since I generate input
> files automatically, it is tempting to include pseudopotentials for all
> metals into input file.
> 
> So, I need to know: Is there a performance and/or memory requirement
> penalty for inclusion of unneeded pseudopotentials in a job file for pwscf
> ? How bad it is? How it scales with increase of number of processes ?

Every unused pseudopotential will use around 1MB of memory, maybe a bit more 
for elements with many states in valence, but practically no cpu time. Unless 
there is some weird bug.

hth

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05