Re: [Wien] Constrained DFT for excited state calculations

Dear Dr. Hashemifar, My answer might be slightly too late, but might be of some help to you. You can take a look at our papers J. Phys.: Condens. Matter 27 (2015) 206003 (7pp) and Journal of Magnetism and Magnetic Materials 563 (2022) 169885. This can be done. Our implementation is to change

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

Re: [Wien] Constrained DFT

Thank you very much for all these answers 2018-03-03 16:37 GMT+01:00 Gavin Abo : > I only know the reason given in Constraint_U.pdf: > > "The original Anisimov and Gunnarsson[2] force everything but the impurity > d states to be non-spinpolarized. This is not really

Re: [Wien] Constrained DFT

I only know the reason given in Constraint_U.pdf: "The original Anisimov and Gunnarsson[2] force everything but the impurity d states to be non-spinpolarized. This is not really necessary and would make our calculations more complicated. We therefore run the calculation spinpolarized, but

Re: [Wien] Constrained DFT

Thank you very much Prof. Gavin Abo I have another question about this query case.inst file also contains the occupations with their spins, if we remove electrons from the valence layer, their occupations remain unchanged in case.inst file. I ask you to explain to me why we do not modify the file

Re: [Wien] Constrained DFT

I think you mean case.in2 instead of case.inst. Yes, if you add 8.5 [4.5 up + 4 dn] d core electrons to case.incup and case.incdn to get NiO.incup_+.50 and NiO.incdn_+.50.  You need to remove 8.5 d valence electrons by reducing the total number of electrons from 176 to 167.5 [= 176 - 8.5] in