Hello everyone,
I want to do GW calculation for large system (about 100 atoms). Is it possible to finish it? It seems that GW calculation should keep the same NPAR as the DFT calculation (getting WAVECAR for GW).
In DFT part, I can use NPAR=32 and ask for 512 nodes but in GW part the NO. of nodes equals NPAR which means I can only ask for 32 nodes. I tried to increase NPAR to large value like 512 in DFT part, but vasp gives error.
So is it possible for GW calculation to use large nodes? Or is it any other faster way to do GW calculation for large system?
GW calculation for large system
Moderators: Global Moderator, Moderator
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Xueping Jiang
GW calculation for large system
Last edited by Xueping Jiang on Thu Jan 10, 2013 5:07 am, edited 1 time in total.
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support_vasp
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Re: GW calculation for large system
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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