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: > > > > > > > > > > > > > > > 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 > > http://www.rsc.org/suppdata/c9/cp/c9cp02455g/c9cp02455g2.pdf) . These 8 > potentials are free to use. > > > > > > > > > > Is there a viable way to convert these POTCAR files into format suitable > for Quantum Espresso ? > > > > > > > > Best, Miro > > > > > > > > PS: I asked similar question on Abinit forum, > https://forum.abinit.org/viewtopic.php?t=4469 . > > > > > > > > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > > users mailing list users@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users
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