Dear Adriana,

it is possible to use the keyword "dft" in the "&input" section for the ld1.x/atomic code.
Setting it to


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 ;)



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 ( 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

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Leipzig University
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