The material is a cubic spinel... On Sat, Nov 27, 2021, 22:56 shamik chakrabarti <shamik15041...@gmail.com> wrote:
> Is it 2x2x1 > > On Sat, Nov 27, 2021, 21:45 shamik chakrabarti <shamik15041...@gmail.com> > wrote: > >> Dear Dr. Tran, >> >> How to set the number of k points to 4 as there are >> three variables nx, ny, nz? >> >> On Sat, 27 Nov 2021 at 21:34, Tran, Fabien <fabien.t...@tuwien.ac.at> >> wrote: >> >>> It would be a wrong procedure. There is no option -hf with lapw1. >>> "x hf -up" and "x hf -dn" after the two "x lapw1" are missing. >>> Also, for a hybrid or Hartree-Fock calculation the scripts run(sp)_lapw >>> do a few >>> more things (like additional "x lapw2" and some "mv" and "cp") that are >>> necessary. >>> >>> The correct procedure would be: >>> (1) save_lapw case_1kpoint >>> (2) run_kgenhf_lapw -newklist (for 4 kpoints) >>> (3) runsp_lapw -hf -newklist -i 1 (just one iteration) >>> (4) x lapw2 -hf -qtl -up >>> (5) x lapw2 -hf -qtl -dn >>> (6) x tetra -hf -up >>> (7) x tetra -hf -dn >>> >>> Anyway, maybe you don't need to replot the DOS with more k-points. Your >>> DOS with 1 k-point should be ok >>> since your cell is large. >>> >>> ________________________________________ >>> From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of >>> shamik chakrabarti <shamik15041...@gmail.com> >>> Sent: Saturday, November 27, 2021 4:22 PM >>> To: A Mailing list for WIEN2k users >>> Subject: Re: [Wien] Confusion about DOS >>> >>> Dear Prof. Blaha, >>> >>> I have 56 atoms supercell & it is converged with one >>> k-point. In this regard should I do the following; >>> (1) save_lapw case_1kpoint >>> (2) run_kgenhf_lapw for 4 kpoints >>> (3) x lapw1 -hf -up >>> (4) x lapw1 -hf -dn >>> (5) x lapw2 -hf -qtl -up >>> (6) x lapw2 -hf -qtl -dn >>> (7) x tetra -hf -up >>> (8) x tetra -hf -dn >>> >>> Looking forward to hearing from you. >>> >>> with regards, >>> >>> >>> On Sat, 27 Nov 2021 at 20:40, Peter Blaha <pbl...@theochem.tuwien.ac.at >>> <mailto:pbl...@theochem.tuwien.ac.at>> wrote: >>> > Is this a calculation with just one k-point ? >>> > >>> > Yes. It is a calculation with one k point >>> >>> Then everything is clear. >>> >>> Obviously, with one k-point in the BZ one cannot use the tetrahedra >>> method. There are no bands (E as funktion of k), but just one eigenvalue >>> "per band". In principle, your DOS consists of a number of >>> delta-functions. So tetra switches automatically to a broadening method >>> (Gaussian by default) with some broadening (see description of tetra and >>> case.int<http://case.int> in UG). >>> With a broadening method of course also your VBM (CBM) will be broadened >>> and this is what you see in the DOS. >>> >>> Of course, a single k-point calculation is valid only for very large >>> supercells.... >>> >>> > >>> > >>> > look into case.outputt >>> > >>> > >>> > Near Fermi Energy: >>> > case.outputtup: 0.00086 664.55 40.0000 0.37 0.0208 >>> > case.outputtdn: 0.00886 851.95 46.0000 0.28 0.0244 >>> > >>> > >>> > These are data without broadening and you should see how many >>> electrons >>> > (integral of DOS, 3rd column) are up to EF. >>> > >>> > In addition, check out the :BAND ranges in scf2 >>> > You should see a correspondence of those with the DOS (in Ry). >>> > >>> > There are 217 bands >>> > >>> > Looking forward to your response. >>> > >>> > with regards, >>> > >>> > >>> > Am 27.11.2021 um 14:08 schrieb shamik chakrabarti: >>> > > Yes, the gap 2.875 eV is the value found from SCF. I have tried >>> with >>> > > broadening 0.001 & also with 0.000...however, it shows no >>> > improvement. >>> > > Is it due to numerical noise & can be neglected? >>> > > >>> > > On Sat, 27 Nov 2021 at 18:30, Tran, Fabien >>> > <fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at> >>> <mailto:fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at>> >>> > > <mailto:fabien.t...@tuwien.ac.at<mailto: >>> fabien.t...@tuwien.ac.at> >>> > <mailto:fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at>>>> >>> wrote: >>> > > >>> > > Is 2.875 eV the value of :GAP in case.scf? If yes, it looks >>> > like if >>> > > the Fermi energy >>> > > is not placed correctly on the DOS, because the gap between >>> the >>> > > valence and >>> > > conduction band seems to be close to 2.875 eV. >>> > > Could it be due to the broadening in case.int< >>> http://case.int> >>> > <http://case.int> <http://case.int <http://case.int>>? Try >>> > > to execute tetra with a reduced (or no) broadening. >>> > > >>> > > ________________________________________ >>> > > From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at<mailto: >>> wien-boun...@zeus.theochem.tuwien.ac.at> >>> > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto: >>> wien-boun...@zeus.theochem.tuwien.ac.at>> >>> > > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto: >>> wien-boun...@zeus.theochem.tuwien.ac.at> >>> > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto: >>> wien-boun...@zeus.theochem.tuwien.ac.at>>>> on behalf of >>> > > shamik chakrabarti <shamik15041...@gmail.com<mailto: >>> shamik15041...@gmail.com> >>> > <mailto:shamik15041...@gmail.com<mailto:shamik15041...@gmail.com>> >>> > > <mailto:shamik15041...@gmail.com<mailto: >>> shamik15041...@gmail.com> >>> > <mailto:shamik15041...@gmail.com<mailto:shamik15041...@gmail.com >>> >>>> >>> > > Sent: Saturday, November 27, 2021 7:54 AM >>> > > To: A Mailing list for WIEN2k users >>> > > Subject: [Wien] Confusion about DOS >>> > > >>> > > Dear Wien2k users, >>> > > >>> > > I have plotted DOS for material with >>> > converged >>> > > SCF using HSE06. I got a bandgap of 2,875 eV. However, in >>> the >>> > > plotted DOS it can be seen that a small amount of DOS from >>> the >>> > > valence band is crossing the Fermi energy. I have attached >>> > the plot >>> > > to this mail. >>> > > >>> > > Is this crossing can be neglected or I should have to >>> change some >>> > > other parameters like broadening etc. >>> > > >>> > > with regards, >>> > > >>> > > -- >>> > > Dr. Shamik Chakrabarti >>> > > Research Fellow >>> > > Department of Physics >>> > > Indian Institute of Technology Patna >>> > > Bihta-801103 >>> > > Patna >>> > > Bihar, India >>> > > _______________________________________________ >>> > > Wien mailing list >>> > > Wien@zeus.theochem.tuwien.ac.at<mailto: >>> Wien@zeus.theochem.tuwien.ac.at> >>> > <mailto:Wien@zeus.theochem.tuwien.ac.at<mailto: >>> Wien@zeus.theochem.tuwien.ac.at>> >>> > <mailto:Wien@zeus.theochem.tuwien.ac.at<mailto: >>> Wien@zeus.theochem.tuwien.ac.at> >>> > <mailto:Wien@zeus.theochem.tuwien.ac.at<mailto: >>> Wien@zeus.theochem.tuwien.ac.at>>> >>> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >>> > > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> > <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 >>> > < >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >>> > > >>> > < >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html < >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>> >>> > > >>> > > >>> > > >>> > > -- >>> > > Dr. Shamik Chakrabarti >>> > > Research Fellow >>> > > Department of Physics >>> > > Indian Institute of Technology Patna >>> > > Bihta-801103 >>> > > Patna >>> > > Bihar, India >>> > > >>> > > _______________________________________________ >>> > > Wien mailing list >>> > > Wien@zeus.theochem.tuwien.ac.at<mailto: >>> Wien@zeus.theochem.tuwien.ac.at> >>> > <mailto:Wien@zeus.theochem.tuwien.ac.at<mailto: >>> Wien@zeus.theochem.tuwien.ac.at>> >>> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> > <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 >>> > < >>> 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: +43-1-58801-165300 FAX: +43-1-58801-165982 >>> > Email: bl...@theochem.tuwien.ac.at<mailto: >>> bl...@theochem.tuwien.ac.at> >>> > <mailto:bl...@theochem.tuwien.ac.at<mailto: >>> bl...@theochem.tuwien.ac.at>> WIEN2k: http://www.wien2k.at >>> > <http://www.wien2k.at> >>> > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> >>> > >>> ------------------------------------------------------------------------- >>> > _______________________________________________ >>> > Wien mailing list >>> > Wien@zeus.theochem.tuwien.ac.at<mailto: >>> Wien@zeus.theochem.tuwien.ac.at> <mailto:Wien@zeus.theochem.tuwien.ac.at >>> <mailto:Wien@zeus.theochem.tuwien.ac.at>> >>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> > <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 >>> > < >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >>> > >>> > >>> > >>> > -- >>> > Dr. Shamik Chakrabarti >>> > Research Fellow >>> > Department of Physics >>> > Indian Institute of Technology Patna >>> > Bihta-801103 >>> > Patna >>> > Bihar, India >>> > >>> > _______________________________________________ >>> > Wien mailing list >>> > Wien@zeus.theochem.tuwien.ac.at<mailto: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: +43-1-58801-165300 FAX: +43-1-58801-165982 >>> Email: bl...@theochem.tuwien.ac.at<mailto:bl...@theochem.tuwien.ac.at> >>> WIEN2k: http://www.wien2k.at >>> WWW: http://www.imc.tuwien.ac.at >>> ------------------------------------------------------------------------- >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at<mailto: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 >>> >>> >>> -- >>> Dr. Shamik Chakrabarti >>> Research Fellow >>> Department of Physics >>> Indian Institute of Technology Patna >>> Bihta-801103 >>> Patna >>> Bihar, India >>> _______________________________________________ >>> 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 >>> >> >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> >
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