Re: [Wien] Core electron energy with hybrid functional

Dear Prof. Rubel and Wien2k community, Are you aware of this paperhttps://www.nature.com/articles/srep33914 ? It is InP instead of GaP and does not use hybrids, but I hope it can be useful in your research. All the best, Luis 2018-07-24 18:08 GMT-03:00 Oleg Rubel

Re: [Wien] Core electron energy with hybrid functional

Subject: [Wien] Core electron energy with hybrid functional Dear Wien2k Community, I am trying to get a band offset for a semiconductor heterostructure GaP wurtzite/zinc blende using 1S electron core states of Ga and P as a reference. Wurtzite and zinc blende phases are calculated separately

[Wien] Core electron energy with hybrid functional

Dear Wien2k Community, I am trying to get a band offset for a semiconductor heterostructure GaP wurtzite/zinc blende using 1S electron core states of Ga and P as a reference. Wurtzite and zinc blende phases are calculated separately using the following command: run_lapw -ec 0.1 -cc