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Published 20 hours ago • verified publisher icon OrderN

Optimise pseudopotentials

Open davidbowler opened this issue 5 years ago • 0 comments

The Hamann ONCVPSP code has a number of issues that we would like to work around:

  1. It seems to require partial core corrections (PCC) in many cases (it produces instabilities near the origin in the XC potential when PCC are not included - documented by SG15 library)
  2. It is very hard to generate potentials without semi-core states (which would be very useful for slightly lower accuracy calculations)

davidbowler avatar Jan 28 '20 14:01 davidbowler