Comments (1)
Hello Seba,
Thank you for reaching out. The proposed calculations you have described should be possible within the VASPsol framework. As you have pointed out, the default parameters in VASPsol are for a set of neutral molecules and surfaces. Therefore, I would advise investigating the choice of shape-function parameters and fitting to experimental values where available.
Eric Fonseca
from vaspsol.
Related Issues (20)
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