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 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 way you get two densities, one of NE-1 electrons and one with 1 electron. However, EF may change and you may have to adapt Emin during this scf cycle. One would need to change the code and read a NBAND_min, PS: I tried this once but failed, because I wanted to occupy the "LUMO" state, which was of p-y character. My hope was, that this would lead to forces and move the atom somewhere else. However, during occupation of this py state it got shifted up in energy and another orbital became the "LUMO", so my relaxation was not due to this additional py electron, but something else Am 14.06.2023 um 17:09 schrieb Seyed Javad Hashemifar: 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, Department of Physics Isfahan University of Technology, Iran Personal web page: https://hashemifar.iut.ac.ir [1] ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html Links: -- [1] https://hashemifar.iut.ac.ir/___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 way you get two densities, one of NE-1 electrons and one with 1 electron. However, EF may change and you may have to adapt Emin during this scf cycle. One would need to change the code and read a NBAND_min, PS: I tried this once but failed, because I wanted to occupy the "LUMO" state, which was of p-y character. My hope was, that this would lead to forces and move the atom somewhere else. However, during occupation of this py state it got shifted up in energy and another orbital became the "LUMO", so my relaxation was not due to this additional py electron, but something else Am 14.06.2023 um 17:09 schrieb Seyed Javad Hashemifar: 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, Department of Physics Isfahan University of Technology, Iran Personal web page: https://hashemifar.iut.ac.ir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 Marks (Laurie) Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Wed, Jun 14, 2023, 18:10 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 > level. > > Bests > > S. Javad Hashemifar > > > -- > -- > S. Javad Hashemifar, PhD > Professor, Department of Physics > Isfahan University of Technology, Iran > Personal web page: https://hashemifar.iut.ac.ir > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 > level. > > Bests > > S. Javad Hashemifar > > > -- > -- > S. Javad Hashemifar, PhD > Professor, Department of Physics > Isfahan University of Technology, Iran > Personal web page: https://hashemifar.iut.ac.ir > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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, Department of Physics Isfahan University of Technology, Iran Personal web page: https://hashemifar.iut.ac.ir [1] Links: -- [1] https://hashemifar.iut.ac.ir/___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
