Pseudo hydrogens in VASP+eon

Current eOn code and boinc distributed computing

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manUT
Posts: 1
Joined: Tue Feb 19, 2019 11:28 am

Pseudo hydrogens in VASP+eon

Post by manUT » Tue Feb 19, 2019 3:43 pm

Dear all

I am trying to run AKMC using eon calling VASP potentials. I have a supercell containing a grain boundary in the middle. The dangling bonds at the sides of the supercell are passivated with pseudo hydrogens of different fractional charges (eg: Z=0.25 and 1.25). In the POTCAR file, the corresponding pseudopotentials for these pseudo hydrogens are provided. The problem is that when I run the eon, it does not distinguish different pseudo hydrogens, and in the POSCAR file created in jobs/scratch/0_0 directory, it lists all the pseudo hydrogens as one type. In doing so, it reads pseudopotential of only one type of pseudo hydrogen from the POTCAR. Does any one know a workaround for such a problem? I will upload any file if needed.

Thank you
Best Regards
Manjusha Chugh

Postdoctoral Researcher
Dynamics of Condensed Matter
Chair of Theoretical Chemisty
University of Paderborn, Germany

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