<div dir="ltr">Dear Blaha,<div></div><div><br></div><div>" restore_lapw</div>Then I would run one scf cycle:<br>run_lapw -hf<br>x lapw2 -hf -qtl<br>x tetra -hf" steps worked.<div><br></div><div> Thank you very much. <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>, 15 Oca 2021 Cum, 19:24 tarihinde şunu yazdı:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">For hybrid-DFT calculations you cannot run a plain x kgen<br>
<br>
Since you never tell us everything you did (did you run lapw1 and hf <br>
after running kgen ??), it is not so clear how to solve your problem.<br>
<br>
In principle you should have saved the calculation before doing <br>
band structure. If so, just execute restore_lapw<br>
Then I would run one scf cycle:<br>
run_lapw -hf<br>
x lapw2 -hf -qtl<br>
x tetra -hf<br>
<br>
If you want to calculate the DOS with a different (finer) k-mesh, you <br>
cannot just run x kgen, but follow the procedure in the UG <br>
(usersguide) using run_kgenhf -newklist and at least one iteration.<br>
<br>
You should be able to find this in the UG even without knowing the page <br>
number. TIPP: Use search in the pdf file viewer.<br>
<br>
<br>
Am 14.01.2021 um 21:53 schrieb Serhat Ayık:<br>
> In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. <br>
> After this calculation I did a Bandstructure before DOS. There is no <br>
> error and problem in Bandstructure.<br>
> In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in <br>
> DOS calculation for denser k-mesh.<br>
> How can I solve this problem?<br>
> What are UG suggestions? and page number?<br>
> <br>
> Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>>, 14 Oca 2021 Per, 22:37 tarihinde <br>
> şunu yazdı:<br>
> <br>
> Two tips:<br>
> <br>
> Did you do a bandstructure before the DOS ?? Then the vectorhf file<br>
> may<br>
> not be on a terahedral mesh.<br>
> Also make sure that you did not change the k-mesh for HF<br>
> calculations in<br>
> the trivial way only (just x kgen) but follow the UG suggestions.<br>
> <br>
> It looks as if the qtl file has the qtls on a different kmesh !!<br>
> <br>
> Then view case.qtl. Does it look as it should ???<br>
> Do you really have 8311 bands ??? I doubt.<br>
> How many k-points do you have ?<br>
> Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do<br>
> you have ?<br>
> <br>
> <br>
> Am 14.01.2021 um 11:13 schrieb Serhat Ayık:<br>
> > Dear Wien2k users,<br>
> > In DOS calculation with -hf flag,<br>
> ><br>
> > I do this steps<br>
> ><br>
> > x lapw2 -qtl -hf<br>
> > LAPW2 END<br>
> > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w<br>
> ><br>
> > x tetra -hf<br>
> > qtl-reading error 0.0000000E+00 4 0.9992300 <br>
> 0.0000000E+00<br>
> > 0.4996100 0.0000000E+00 0.0000000E+00 0.0000000E+00<br>
> 0.0000000E+00<br>
> > 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00<br>
> 0.0000000E+00<br>
> > 0.0000000E+00 0.0000000E+00 0.0000000E+00 BAND 8311 K=<br>
> > 23<br>
> > ISORT= 2<br>
> > error reading qtl-file<br>
> > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w<br>
> ><br>
> > Is there any problem "error reading qtl- file" message?<br>
> > If there is a problem, please let me know how I solve this problem?<br>
> ><br>
> > Respects<br>
> ><br>
> > _______________________________________________<br>
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