[Pw_forum] PW86PBE

Thomas Brumme thomas.brumme at uni-leipzig.de
Thu Aug 10 16:54:00 CEST 2017

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 
> (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: thomas.brumme at uni-leipzig.de

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