Re: [Wien] Constrained DFT for excited state calculations

sounds interesting, thank you! --- - S. Javad Hashemifar, PhD Professor, Department of Physics Isfahan University of Technology, Iran Personal web page: https://hashemifar.iut.ac.ir [1] On 2023-06-14 19:56, Peter Blaha wrote: It depends, but when you are lucky and

Re: [Wien] Constrained DFT for excited state calculations

It depends, but when you are lucky and have a reasonable gap: yes. modify case.in2  and reduce NE by one. copy case.in1 to case.in1sc, and the same with case.in2 edit case.in2sc and increase NE by 2 (by one of the original) and put Emin to the previous (scf)  EFermi. run_lapw ... In this

Re: [Wien] Constrained DFT for excited state calculations

Maybe: 1) If it is magnetic, you might be able to use runfsm. 2) it might be possible using the semicore approach with two lapw1 runs, one with an empty and the other with an occupied higher energy state. Both might fail, and without more information it is hard to know. --- Professor Laurence

Re: [Wien] Constrained DFT for excited state calculations

As far as I know, it is not possible. On Wednesday, June 14, 2023, Seyed Javad Hashemifar wrote: > Dear Wien2k developers and users > > Is Wien2k able to perform constrained DFT calculations for excited states > study? > > More specifically, I want to empty the Nth state and occupy the (N+1)th

[Wien] Constrained DFT for excited state calculations

Dear Wien2k developers and users Is Wien2k able to perform constrained DFT calculations for excited states study? More specifically, I want to empty the Nth state and occupy the (N+1)th level. Bests S. Javad Hashemifar -- - S. Javad Hashemifar, PhD Professor,