Dear Adriana,
it is possible to use the keyword "dft" in the "&input" section for the
ld1.x/atomic code.
Setting it to
dft='PW86PBE'
will create a pseudo - at least it worked for me using QE 6.1
Using the input found in the beginning of the pseudo files of the
pslibrary as starting point it is actually quite simple to create your
own pseudo. Then you can use the article as a test case for your pseudo ;)
Regards
Thomas
On 08/10/17 16:43, Adriana Cabrera R wrote:
Dear PW community,
I am beginner in Quantum Espresso and I want to reproduce an article
that uses the PW86PBE (GGA) exchange-correlation functional, however I
could not find it in the pseudopotentials library
(http://www.quantum-espresso.org/pseudopotentials/) nor generate it
using PSlibrary (ld1.x atomic code),
Is there any other repository of functionals or an alternative way to
generate it?
Thank you.
Adriana Cabrera
Universidad Nacional de Colombia
Colombia
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Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: [email protected]
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