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
