[Pw_forum] Fwd: epsilon.x calculation

[Andrea Ferretti]

Dear Zara,

I suspect PAW are not implemented either (meaning that any trick aimed at 
working around the problem would eventually results in a wrong/incomplete 
output)

take care
Andrea

> Dear all,
> Using epsilon.x command, I would like to calculate optical properties of my system.
> As you know US pseudo-potentials are not implemented for this calculation.
> I used PAW PP but in the first of the PP file both of "is_ultrasoft" and "is_paw" are True.
> So epsilon.x does not work.
> 
> After scf calculations, and finding eigenstates and eigenvalues, can I change the is_ultrasoft="T"  to is_ultrasoft="F"?
> 
> I really appreciate your help.
> 
> ​Best regards,
> Zara​
> 
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> ​

-- 
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it