<div dir="auto">The material is a cubic spinel...</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Nov 27, 2021, 22:56 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">Is it 2x2x1</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Nov 27, 2021, 21:45 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Dr. Tran,<br><div><br></div><div> How to set the number of k points to 4 as there are three variables nx, ny, nz?</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 27 Nov 2021 at 21:34, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">fabien.tran@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">It would be a wrong procedure. There is no option -hf with lapw1.<br>
"x hf -up" and "x hf -dn" after the two "x lapw1" are missing. <br>
Also, for a hybrid or Hartree-Fock calculation the scripts run(sp)_lapw do a few<br>
more things (like additional "x lapw2" and some "mv" and "cp") that are necessary.<br>
<br>
The correct procedure would be:<br>
(1) save_lapw case_1kpoint<br>
(2) run_kgenhf_lapw -newklist (for 4 kpoints)<br>
(3) runsp_lapw -hf -newklist -i 1 (just one iteration)<br>
(4) x lapw2 -hf -qtl -up<br>
(5) x lapw2 -hf -qtl -dn<br>
(6) x tetra -hf -up<br>
(7) x tetra -hf -dn<br>
<br>
Anyway, maybe you don't need to replot the DOS with more k-points. Your DOS with 1 k-point should be ok<br>
since your cell is large.<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a>><br>
Sent: Saturday, November 27, 2021 4:22 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] Confusion about DOS<br>
<br>
Dear Prof. Blaha,<br>
<br>
I have 56 atoms supercell & it is converged with one k-point. In this regard should I do the following;<br>
(1) save_lapw case_1kpoint<br>
(2) run_kgenhf_lapw for 4 kpoints<br>
(3) x lapw1 -hf -up<br>
(4) x lapw1 -hf -dn<br>
(5) x lapw2 -hf -qtl -up<br>
(6) x lapw2 -hf -qtl -dn<br>
(7) x tetra -hf -up<br>
(8) x tetra -hf -dn<br>
<br>
Looking forward to hearing from you.<br>
<br>
with regards,<br>
<br>
<br>
On Sat, 27 Nov 2021 at 20:40, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">pblaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
> 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 noreferrer noreferrer" target="_blank">case.int</a><<a href="http://case.int" rel="noreferrer noreferrer noreferrer" target="_blank">http://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" rel="noreferrer noreferrer" target="_blank">fabien.tran@tuwien.ac.at</a><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">fabien.tran@tuwien.ac.at</a>> <mailto:<a href="mailto:fabien.tran@tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">fabien.tran@tuwien.ac.at</a><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">fabien.tran@tuwien.ac.at</a>>><br>
> > <mailto:<a href="mailto:fabien.tran@tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">fabien.tran@tuwien.ac.at</a><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">fabien.tran@tuwien.ac.at</a>><br>
> <mailto:<a href="mailto:fabien.tran@tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">fabien.tran@tuwien.ac.at</a><mailto:<a href="mailto:fabien.tran@tuwien.ac.at" rel="noreferrer noreferrer" 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 noreferrer noreferrer" target="_blank">case.int</a><<a href="http://case.int" rel="noreferrer noreferrer noreferrer" target="_blank">http://case.int</a>><br>
> <<a href="http://case.int" rel="noreferrer noreferrer noreferrer" target="_blank">http://case.int</a>> <<a href="http://case.int" rel="noreferrer noreferrer noreferrer" target="_blank">http://case.int</a> <<a href="http://case.int" rel="noreferrer noreferrer 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" rel="noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>><br>
> <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>><br>
> > <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>><br>
> <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>>>> on behalf of<br>
> > shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a>><br>
> <mailto:<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a>>><br>
> > <mailto:<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a>><br>
> <mailto:<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" 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>
> > Wien mailing list<br>
> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
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> ><br>
> ><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>
> > _______________________________________________<br>
> > Wien mailing list<br>
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><br>
> --<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> Email: <a href="mailto:blaha@theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">blaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">blaha@theochem.tuwien.ac.at</a>><br>
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><br>
><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>
> _______________________________________________<br>
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--<br>
--------------------------------------------------------------------------<br>
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">blaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">blaha@theochem.tuwien.ac.at</a>> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer noreferrer noreferrer" target="_blank">http://www.wien2k.at</a><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>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><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>
</blockquote></div>
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