Dear Felix, a few months ago I had the same question. As you can read in the archive entry posted from Paolo. After generating pseudopotentials in the same way Paolo suggested I moved on and tried the same procedure with the PSlibrary ld1.x input files for hydrogen. I just simply replaced zed, config, zval and ocs (in the PseudoPotentialGenerationCard (see also the ld1.x input description)) to these fractional charges I was interested in. Below is my input for the generation of a NC-PBE hydrogen pseudopotential with a fractional charge of 0.5.
&input title='H' zed=0.5 rel=0 config='1s0.5' iswitch=3 dft='PBE' / &inputp zval=0.5 lpaw=.false. pseudotype=1 file_pseudopw='/home/Dominik/Desktop/PP/H.pbe-nc_0.5.UPF' lloc=0 tm=.true. / 1 1S 1 0 0.50 0.00 0.80 1.00 0.0 But beware! Afterwards I worked on some other topics and never really had the time to check the convergence and transferability and therefor can't give you a statement how good these are. Although the produced geometries and electronic structures were reasonable for my systems. For the generation of USPP and PAW pseudopotentials I ran into some errors which I weren't able to solve. So if you are generating some I would kindly ask you to keep me updated about that since I'm interested in that topic as well (but as mentioned don't have time for that right now)? Best regards Dominik Dominik Voigt, M.Sc. PhD Student Münster University of Applied Sciences Email: [email protected] >> On Mon, May 13, 2019 at 11:26 AM Felix Mayr <[email protected]> wrote: >> >> Dear qe-users, >> >> I'm running slab calculations of polar surfaces and I am currently using >> some old pz-pseudopotentials ("recommended" in an old post on this list) >> with fractional charges for saturating the bottom layer of the slab >> together with the PSlibrary-PAW-potentials. While this approach is >> validated by the fact that it reproduces a reasonable electronic >> structure, I am still a little bugged by the fact that this PPs are >> basically just there and I can't reproduce them. A while ago, I tried >> creating some ld.x-input files but didn't figure out how to specify the >> fractional charges; however I successfully created some PPs for >> dSCF-bonding-energy-simulation. So: does anyone have a working >> (ld1.x)recipe for creating such PPs or has any hints on input-file >> generation? >> >> Best Regards >> -- >> >> Felix Mayr, B.Sc. >> research assistant >> >> Technical University of Munich >> Department of Electrical and Computer Engineering >> Simulation of Nanosystems for Energy Conversion >> >> Arcisstraße 21 >> 80333 Munich, Germany >> >> email: [email protected] >> _______________________________________________ >> 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 > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > _______________________________________________ > 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 _______________________________________________ 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
