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
--
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
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