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Hello

I'm getting into the band gap business and had a test run with Si. With a regular DFT, I get only 0.54 eV. So I tried with LDA+U.

I made a INCAR file based on what I read from the manual (I wish it had more easy to follow examples), but my calculation just doesn't start. Can someone provide a simple INCAR file for LDA+U method?

Thanks!

Please set LDAU=.TRUE. and LDAUTYPE, LDAUL, LDAUU and LDAUJ in INCAR A simple example is given in excercise 4.3: NiO +LSDAU of the vasp-workshop tutorials, you can download this file from our homepage http://cms.mpi.univie.ac.at/vasp-workshop, it is untarred from Handson4.tgz . However, please note that the underestimation of the bandgap is a known feature of all standard DFT methods, and that Si is certainly not a strongly correlated system (as would be suitable for LDAU). The implementation of exact exchange contributions (hybrid functionals) as will be incuded in vasp.5.1, gives a significant improve of the calculated band gap widths.

Hello, when this significant improve can be make true for normal users?. When will vasp.5.1 be finally distributed?

we will inform all registered VASP users as soon as the release date and conditions to vasp.5.1 are fixed. It will be this year.