How does VASP determine the frequency range for GW dielectric calculations

Queries about input and output files, running specific calculations, etc.


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jderiseis
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How does VASP determine the frequency range for GW dielectric calculations

#1 Post by jderiseis » Mon Jun 24, 2024 5:46 pm

Basically what the title says...

I'm doing GW calculations to determine the frequency dependent dielectric constant of a bulk semiconductor, and I was wondering how VASP picks the frequency range?

For my output, the highest unoccupied orbital has an energy of of ~80eV, however, the output has dielectric constant values for all the way up until 412eV. This doesn't really make sense to me.

pedro_melo
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Re: How does VASP determine the frequency range for GW dielectric calculations

#2 Post by pedro_melo » Tue Jun 25, 2024 12:15 pm

Dear jderiseis,

Could you provide me with your input files (INCAR,KPOINTS,POSCAR,POTCAR) and OUTCAR file? It will help explaining how the maximum frequency is determined.

Note that you can always set it yourself in the INCAR using OMEGAMAX, see here wiki/index.php/OMEGAMAX.

Kind regards,
Pedro

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