Maybe this paper also helps
K. Lejaeghere, V. Van Speybroeck G. Van Oost, and S. Cottenier
Error Estimates for Solid-State Density-Functional
Theory Predictions: An Overview by Means of the
Ground-State Elemental Crystals
Critical Reviews in Solid State and Materials Sciences, 39:1–24, 2014
DOI:
Dear Tran and F. Gerhard
Many thanks for your help. With me the Cohesive Energies for NI and Fe are
5.53 eV/atom and 5.92eV/atom
On Thu, Jan 1, 2015 at 3:36 PM, t...@theochem.tuwien.ac.at wrote:
From the total energies it's difficult to say. It's better to
compare the cohesive energies. My
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