[QE-users] pseudopotentials implemented in epsilon.x

[Giuseppe Mattioli]

Dear Patrizio
PZ (Perdew-Zunger) refers to the exchange-correlation functional used,  
not to the pseudopotential type. AFAIK, epsilon.x works only with  
norm-conserving pseudopotentials, e.g., Martins-Troullier, RRKJ, ONCV,  
...
HTH
Giuseppe

patrizio.graziosi at cnr.it ha scritto:

> Hello everybody,
>
> I run an electronic structure calculation using relativistic USPP,  
> qe-6.8, after that I run epsilon.x and got the error message that  
> USPP are not implemented. However, in the epsilon.x user manual I am  
> not able to find which pseudopotentials are implemented, which I'd  
> like to know before re-run the calculation.
>
> Here's the question, does someone know which pseudopotentials are  
> implemented in epsilon.x?
>
> I guess from here
> https://www.paradim.org/sites/default/files/2019-05/Band_Structure_and_UV-VIS_Spectra.pdf
> that PZ are supported, but they are not available for all the atomic  
> species I'm interested in...
>
> Thanks in advance,
> Patrizio
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> -- 
>
> Patrizio Graziosi, PhD
>
> Research Scientist
>
> CNR - ISMN
> Institute for the Study of Nanostructured Materials
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>