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 <[email protected]> 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 > > Virus-free. www.avg.com > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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