[QE-users] Generating fractional charged hydrogen PPs

[Felix Mayr]

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: felix.mayr at tum.de