Hello again, I checked , and found the work of Tromach 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 http://www.rsc.org/suppdata/c9/cp/c9cp02455g/c9cp02455g3.zip ) . Is there a viable way to convert POTCAR files into format suitable for Quantum Espresson ? Best, Miro ________________________________ Od: users <[email protected]> v mene používateľa Lorenzo Paulatto <[email protected]> Odoslané: nedeľa 5. júla 2020 16:35 Komu: [email protected] <[email protected]> Predmet: Re: [QE-users] pseudopotentials up to Z=118 ? Hello, you can find some pseudopotentials for some heavier elements by selecting another library in the left column of the web page. A part from that, building pseudpotentials for these heavy elements is a very difficult task. I doubt that anybody will tackle it (especially for the non-existing elements) without a strong return (money, publications or at least glory) cheers On 7/4/20 5:18 PM, Ilias Miroslav, doc. RNDr., PhD. wrote: > Dear all, > > I checked the available pseudopotentials at > http://www.quantum-espresso.org/pseudopotentials and I wonder if there > would be fully relativistic PP up to Z=118 (currently these are up to Z=94). > > Miro > > _______________________________________________ > Quantum ESPRESSO is supported by MaX > (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Lorenzo Paulatto - Paris _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
