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
[email protected] 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
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <[email protected]>
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