<div dir="ltr">Dear Prof. Blaha,<br><div><br></div><div> I have 56 atoms supercell & it is converged with one k-point. In this regard should I do the following;</div><div>(1) save_lapw case_1kpoint</div><div>(2) run_kgenhf_lapw for 4 kpoints</div><div>(3) x lapw1 -hf -up</div><div>(4) x lapw1 -hf -dn</div><div>(5) x lapw2 -hf -qtl -up</div><div>(6) x lapw2 -hf -qtl -dn</div><div>(7) x tetra -hf -up</div><div>(8) x tetra -hf -dn</div><div><br></div><div>Looking forward to hearing from you.</div><div><br></div><div>with regards,</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 27 Nov 2021 at 20:40, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">> Is this a calculation with just one k-point ?<br>
> <br>
> Yes. It is a calculation with one k point<br>
<br>
Then everything is clear.<br>
<br>
Obviously, with one k-point in the BZ one cannot use the tetrahedra <br>
method. There are no bands (E as funktion of k), but just one eigenvalue <br>
"per band". In principle, your DOS consists of a number of <br>
delta-functions. So tetra switches automatically to a broadening method <br>
(Gaussian by default) with some broadening (see description of tetra and <br>
<a href="http://case.int" rel="noreferrer" target="_blank">case.int</a> in UG).<br>
With a broadening method of course also your VBM (CBM) will be broadened <br>
and this is what you see in the DOS.<br>
<br>
Of course, a single k-point calculation is valid only for very large <br>
supercells....<br>
<br>
> <br>
> <br>
> look into case.outputt<br>
> <br>
> <br>
> Near Fermi Energy:<br>
> case.outputtup: 0.00086 664.55 40.0000 0.37 0.0208<br>
> case.outputtdn: 0.00886 851.95 46.0000 0.28 0.0244<br>
> <br>
> <br>
> These are data without broadening and you should see how many electrons<br>
> (integral of DOS, 3rd column) are up to EF.<br>
> <br>
> In addition, check out the :BAND ranges in scf2<br>
> You should see a correspondence of those with the DOS (in Ry).<br>
> <br>
> There are 217 bands<br>
> <br>
> Looking forward to your response.<br>
> <br>
> with regards,<br>
> <br>
> <br>
> Am 27.11.2021 um 14:08 schrieb shamik chakrabarti:<br>
> > Yes, the gap 2.875 eV is the value found from SCF. I have tried with<br>
> > broadening 0.001 & also with 0.000...however, it shows no<br>
> improvement.<br>
> > Is it due to numerical noise & can be neglected?<br>
> ><br>
> > On Sat, 27 Nov 2021 at 18:30, Tran, Fabien<br>
> <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a> <mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>><br>
> > <mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a><br>
> <mailto:<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>>>> wrote:<br>
> ><br>
> > Is 2.875 eV the value of :GAP in case.scf? If yes, it looks<br>
> like if<br>
> > the Fermi energy<br>
> > is not placed correctly on the DOS, because the gap between the<br>
> > valence and<br>
> > conduction band seems to be close to 2.875 eV.<br>
> > Could it be due to the broadening in <a href="http://case.int" rel="noreferrer" target="_blank">case.int</a><br>
> <<a href="http://case.int" rel="noreferrer" target="_blank">http://case.int</a>> <<a href="http://case.int" rel="noreferrer" target="_blank">http://case.int</a> <<a href="http://case.int" rel="noreferrer" target="_blank">http://case.int</a>>>? Try<br>
> > to execute tetra with a reduced (or no) broadening.<br>
> ><br>
> > ________________________________________<br>
> > From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>><br>
> > <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>>> on behalf of<br>
> > shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a><br>
> <mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
> > <mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a><br>
> <mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>>><br>
> > Sent: Saturday, November 27, 2021 7:54 AM<br>
> > To: A Mailing list for WIEN2k users<br>
> > Subject: [Wien] Confusion about DOS<br>
> ><br>
> > Dear Wien2k users,<br>
> ><br>
> > I have plotted DOS for material with<br>
> converged<br>
> > SCF using HSE06. I got a bandgap of 2,875 eV. However, in the<br>
> > plotted DOS it can be seen that a small amount of DOS from the<br>
> > valence band is crossing the Fermi energy. I have attached<br>
> the plot<br>
> > to this mail.<br>
> ><br>
> > Is this crossing can be neglected or I should have to change some<br>
> > other parameters like broadening etc.<br>
> ><br>
> > with regards,<br>
> ><br>
> > --<br>
> > Dr. Shamik Chakrabarti<br>
> > Research Fellow<br>
> > Department of Physics<br>
> > Indian Institute of Technology Patna<br>
> > Bihta-801103<br>
> > Patna<br>
> > Bihar, India<br>
> > _______________________________________________<br>
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> ><br>
> > --<br>
> > Dr. Shamik Chakrabarti<br>
> > Research Fellow<br>
> > Department of Physics<br>
> > Indian Institute of Technology Patna<br>
> > Bihta-801103<br>
> > Patna<br>
> > Bihar, India<br>
> ><br>
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> -- <br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>