Dear WIEN2k users,
As already announced before, this year our traditional WIEN2k workshop
will be held as a Satellite meeting to the European Crystallography
meeting ECM2019 from 13.-17. August 2019 in Vienna.
Topics of the workshop:
. Introduction to density functional theory
.
What you are trying to do is generate an estimate of the energy dV*Q where
dV is the potential offset, and Q is your charge. The atoms by the charged
defect will not be close to the same as the bulk, you want one which is far
enough away that it is a viable reference state. You then compare this
Dear Prof Laurence,
First of all, thank you for stepping into the discussion and for clarifying the
difference between a pseudo-potential calculation and an all-electron code in
this situation.
Can I then use the core energies obtained using for example "grep :1S case.scf”?
By the way, I have
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