ABINIT Discussion Forums

Dear Abinit Users

I would like to do geometry optimization and band structure calculation using GGA of PBE exchange correlation functional with PAW pseudopotentials for describing the electron-ion interactions. Till now, I was using norm conserving pseudpotentials in GGA.

For using PAW pseudopotentials in place of norm conserving TM pseudopotentials, whether I need to add any specific input variable in the input file. Can it be done by using PAW atomic data files for the desired elements and changing their names in the "filename.files" file.

Could anyone please guide me in this regard.

Thanks and Regards
Seba

Dear Seba,

For PAW, you can read Tutorial PAW1 here
To sum-up :
change your files.file with the .paw atomic data.
Add pawecutdg (with twice your ecut value just so it runs) in your input file and run some convergence tests on this variable (pawecutdg > ecut) (also read the doc for this input variable)

But you have to chose PAW (X)OR NC. All of your atoms must be described in the same framework.

Cheers

Dear Jordan

Thank you for your reply.

Hope I could perform the calculation with PAW atomic data files using PBE XC of GGA.


Regards
Seba