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Dear Paolo,
ok, rather that mimicking non-QR pseudopotentials, I would prefer newly
generated for SHE, based on
https://www.quantum-espresso.org/Doc/pseudo-gen.pdf .
SHE's needs both scalar and spinorbit
On Mon, Aug 17, 2020 at 9:49 PM Ilias Miroslav, doc. RNDr., PhD. <
miroslav.il...@umb.sk> wrote:
Is there a viable way to convert these POTCAR files into format suitable
> for Quantum Espresso ?
>
it depends upon your definition of "viable" :-)
Converting one pseudopotential format into another
Hello Michal,
the point is to make superheavy elelemnts Cn-Og VASP pseudopotentials available
also for Quantum Espresso.
As one can see in https://www.quantum-espresso.org/pseudopotentials ,
pseudopotentials are up to Pu (Z=94), would be good to have them up to Z=118.
Miro
But what is the point if you can use D3 in QE directly? (and D4 via ASE)
Best regards,
Michal Krompiec
Merck KGaA
On Mon, Aug 17, 2020 at 8:49 PM Ilias Miroslav, doc. RNDr., PhD. <
miroslav.il...@umb.sk> wrote:
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Hello,
there is nice the work of Trombach et al., https://doi.org/10.1039/C9CP02455G .
Authors constructed D3 enhanced PAW potentials for some superheavy elements,
but only in VASP POTCAR format (see them in
http://www.rsc.org/suppdata/c9/cp/c9cp02455g/c9cp02455g3.zip , also
