To obtain reasonable results you have to be fully consistent with everything, e.g. RMT, RKMAX, U's etc.
On Thu, May 12, 2016 at 10:37 AM, Zsolt Rak <zsolt....@gmail.com> wrote: > > Dear users, > > I am calculating the cohesive energy of a series of transition metal (TM) > oxides and I have the following questions: because the energy of the TMO is > calculated within the LDA+U framework should I use the same LDA+U for the > free atoms? Does it make sense to subtract LDA+U/GGA+U energies of oxides > from LDA/GGA energies of free atoms? Does it make sense to use LDA+U/GGA+U > for free atom calculations? > Thanks, > Zsolt > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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