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["Saniz Balderrama Rolando" <Rolando.Saniz@ua.ac.be>]

Dear all,

 

I'm trying to perform an optrdiver=3 calculation for a supercell with 64 atoms. I'm using gwcomp=1. The calculation is running, but in the log file I'm getting the following warning message:

 

 gwcompleteness.F90:195:WARNING
  Number of G1-G2 pairs outside the G-sphere for Wfns = *****

 

I'm not sure how problematic this is. Would increasing ecutwfn be necessary. I had optimised ecutwfn (=20) in the simple-cell case by converging the GW corrections to the eigenvalues to ~ 0.01 eV.

 

Any comments will sure be useful.

 

Thanks for your time!

Rolando Saniz

 

 

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