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 <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Virus-free. www.avg.com <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
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