[QE-users] Parallelizing SCF Calculation

Stefano Baroni baroni at sissa.it
Wed Dec 26 21:05:11 CET 2018

I would be surprised if a 1000-atom supercell would require many more than 1 k point for any practical purpose ... SB

Stefano Baroni, Trieste -- http://stefano.baroni.me

> On 26 Dec 2018, at 20:23, Ankit Sharma <ankitub31 at gmail.com> wrote:
> Hi,
> I am working on electron transport calculation in alloys, so for obtaining electronic structure, I created a unit cell with 1000 atoms (for test purpose), but I often run into error regarding memory availability. I have tried changing the ecut and also the Monkhorst Pack grid but the error persists.
> I have access to 8 nodes with 32 cores each and upto 512GB memory on each node and 6TB storage. 
> I want to know what is the best strategy to parallelize the SCF calculation because till now I parallelize using npool (k point parallelization).
> Thank You,
> Ankit Sharma
> University at Buffalo
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