[Wien] valence-only calculations

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[Wien] Failure in scf run (SPHBES - error)

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[Wien] Number of k points

Dear fellow users, I am a new Wien user and I've got a very general question: I am calculating reaction enthalpies and I read somewhere that when calculating the energies of reactants and products, the number of k points should be the same for all of them in order to be comparable. Does this re

[Wien] Crystal field splitting in empty 3d band of Fe2O3

Dear Yang Ding, care is needed when estimating the crystal field splitting from the LDA+U calculation using the DOS. There are two reasons for it. First, the LDA+U lower the energy of more occupied states and increase the energy of less occupied states. Even if the bands are above Fermi energy,