BigDFT

BigDFT functionals

Asked by Mamy-Rivo

Hi everyone. According to the tutorial, one can change the functional by tuning the ixc parameter. But I have noticed only ixc=1 for LDA and ixc=11 for PBE work. I have tried ixc=-406 for PBE0 and ixc=-402 for B3LYP, it shows errors, bad file. Please, can someone explains to me what to do? Thank you for any explanation.
All the best.

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William Dawson (william-dawson-g) said : 		#1

Many Rivo,

At the end of the tutorial "First runs with BigDFT" there is some information about performing calculations with hybrid functionals.
http://bigdft.org/Wiki/index.php?title=First_runs_with_BigDFT

(Look for the paragraph that begins "In the same spirit, another calculation can be done with different parameters" )

What you'll see is that extra steps must be taken regarding setting up the pseudo potentials when using hybrid functionals. I think if you follow those steps it will resolve the error. Best of luck!

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Mamy-Rivo (shimumass) said : 		#2

Indeed, I tried as you explained. Acutally I used the hybrid functionals from the PSP files, it works now for PBE0, B3LYP.
Thank you very much.