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by manUT
Tue Feb 19, 2019 3:43 pm
Forum: eOn
Topic: Pseudo hydrogens in VASP+eon
Replies: 0
Views: 15528

Pseudo hydrogens in VASP+eon

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 corre...