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 the lapw2 codes so that the weightfile read into the code is replaced by your desired weight file. There are three places that Wien code reads in the same weight files. I did not change the latest codes. When you try to fill some conduction bands and remove some electrons from valence bands, give some broadening because the self-consistent iteration at the next step may have a strong charge fluctuation, which affects convergence. We tested both statically and dynamically with a laser pulse, and found Wien2k is very stable. If necessary, reducing the mixing in case.inm file. Sometimes, we also reduce the convergence criterion, which must be checked carefully. Best wishes, Guoping On Wed, Jun 14, 2023 at 2:34 PM Seyed Javad Hashemifar wrote: > 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 > > > 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 > > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > ___ > 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
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
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 necessary and > would make our calculations more complicated. We therefore run the > calculation spinpolarized, but start with only > the impurity in a spinpolarized states. This also improves convergence." > It also may be because case.inst contains just the initial spin > configuration, such that it is not the final spin configuration that comes > out of the scf: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html > > On 3/3/2018 6:00 AM, karima Physique wrote: > > 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 case.inst? > > Thank you in advance > > > ___ > 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
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 start with only the impurity in a spinpolarized states. This also improves convergence." It also may be because case.inst contains just the initial spin configuration, such that it is not the final spin configuration that comes out of the scf: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html On 3/3/2018 6:00 AM, karima Physique wrote: 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 case.inst? Thank you in advance ___ 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
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 case.inst? Thank you in advance 2018-03-03 4:03 GMT+01:00 Gavin Abo: > Sorry about the typo, below it should be 3 dn for NiO.incdn_+.5-1. > On 3/2/2018 7:54 PM, Gavin Abo wrote: > > 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 case.in2 to get NiO.in2_+.50. > > Similarly for 4.5 up + 3 dn in NiO.incup/incdn_+.5-1 and 168.5 in > NiO.in2_+.5-1 as described in [1] when doing the NiO calculation [2,3]. > > [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf > > [2] http://wien2k-algerien1970.blogspot.com/2016/08/how-to- > calculate-u-parameter-in-nickel.html > > [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. > at/msg14460.html > On 3/2/2018 6:35 PM, karima Physique wrote: > > Dear Prof. P. Blaha and Wien2k users: > > When using the method described by Georg K. H. Madsen and Pavel Novak for > the calculation of Ueff, should we add the electrons of d-orbital in > case.inst file that we removed from the case.incup/dn file or we only > modify case.incup/dn .?. > > > ___ 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
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 case.in2 to get NiO.in2_+.50. Similarly for 4.5 up + 4 dn in NiO.incup/incdn_+.5-1 and 168.5 in NiO.in2_+.5-1 as described in [1] when doing the NiO calculation [2,3]. [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf [2] http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html On 3/2/2018 6:35 PM, karima Physique wrote: Dear Prof. P. Blaha and Wien2k users: When using the method described by Georg K. H. Madsen and Pavel Novak for the calculation of Ueff, should we add the electrons of d-orbital in case.inst file that we removed from the case.incup/dn file or we only modify case.incup/dn .?. ___ 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