[QE-users] Parallelizing SCF Calculation

Ankit Sharma ankitub31 at gmail.com
Wed Dec 26 20:23:25 CET 2018

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
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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