Re: [Wien] Need help ; LDA+U for Ge

It does NOT make sense to apply U to delocalized Ge s and p states. Some people have used it for the low lying Ge 3d states, but I doubt that this is the proper way to do a calculation. Am 08.01.2016 um 16:29 schrieb Yongbeom Cho: Hi, all I have some questions about the orbital dependent

[Wien] Need help ; LDA+U for Ge

Hi, all I have some questions about the orbital dependent potential. To optimize Ge’s volume, I’ve heard that LDA+U needs to be applied. So I want to set the input file “.inorb” I had put the values that are related with orbital into the input file “.inorb”. I know that peripheral electrons

Re: [Wien] Need help ; LDA+U for Ge

you may try reproducing the NiO results by Novak madsen...use userguide and the instructions together for the selection of patameters in calculation.. it should be possible... On 08-Jan-2016 9:00 pm, "Yongbeom Cho" wrote: > Hi, all > > I have some questions about the orbital