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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