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<div>I need help to plot band structure with HF </div><div>According to UG :</div><div>1. Creat klist band</div><div>2. Execut run_bandplothf_lapw but in this step They comment (but tout still need a filé .machines) ??? How come ? </div><div>3. Creat case.insp</div><div>4. x spaghetti -hf</div><div><br></div><div>I need correct steps plz. And thanks in advance</div>
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Le vendredi 15 janvier 2021 à 17:24:56 UTC+1, Peter Blaha <pblaha@theochem.tuwien.ac.at> a écrit :
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<div><div dir="ltr">For hybrid-DFT calculations you cannot run a plain x kgen<br clear="none"><br clear="none">Since you never tell us everything you did (did you run lapw1 and hf <br clear="none">after running kgen ??), it is not so clear how to solve your problem.<br clear="none"><br clear="none">In principle you should have saved the calculation before doing <br clear="none">band structure. If so, just execute restore_lapw<br clear="none">Then I would run one scf cycle:<br clear="none">run_lapw -hf<br clear="none">x lapw2 -hf -qtl<br clear="none">x tetra -hf<br clear="none"><br clear="none">If you want to calculate the DOS with a different (finer) k-mesh, you <br clear="none">cannot just run x kgen, but follow the procedure in the UG <br clear="none">(usersguide) using run_kgenhf -newklist and at least one iteration.<br clear="none"><br clear="none">You should be able to find this in the UG even without knowing the page <br clear="none">number. TIPP: Use search in the pdf file viewer.<br clear="none"><br clear="none"><br clear="none">Am 14.01.2021 um 21:53 schrieb Serhat Ayık:<br clear="none">> In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. <br clear="none">> After this calculation I did a Bandstructure before DOS. There is no <br clear="none">> error and problem in Bandstructure.<br clear="none">> In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in <br clear="none">> DOS calculation for denser k-mesh.<br clear="none">> How can I solve this problem?<br clear="none">> What are UG suggestions? and page number?<br clear="none">> <br clear="none">> Peter Blaha <<a shape="rect" href="mailto:pblaha@theochem.tuwien.ac.at" rel="nofollow" target="_blank">pblaha@theochem.tuwien.ac.at</a> <br clear="none">> <mailto:<a shape="rect" href="mailto:pblaha@theochem.tuwien.ac.at" rel="nofollow" target="_blank">pblaha@theochem.tuwien.ac.at</a>>>, 14 Oca 2021 Per, 22:37 tarihinde <br clear="none">> şunu yazdı:<br clear="none">> <br clear="none">> Two tips:<br clear="none">> <br clear="none">> Did you do a bandstructure before the DOS ?? Then the vectorhf file<br clear="none">> may<br clear="none">> not be on a terahedral mesh.<br clear="none">> Also make sure that you did not change the k-mesh for HF<br clear="none">> calculations in<br clear="none">> the trivial way only (just x kgen) but follow the UG suggestions.<br clear="none">> <br clear="none">> It looks as if the qtl file has the qtls on a different kmesh !!<br clear="none">> <br clear="none">> Then view case.qtl. Does it look as it should ???<br clear="none">> Do you really have 8311 bands ??? I doubt.<br clear="none">> How many k-points do you have ?<br clear="none">> Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do<br clear="none">> you have ?<br clear="none">> <br clear="none">> <br clear="none">> Am 14.01.2021 um 11:13 schrieb Serhat Ayık:<br clear="none">> > Dear Wien2k users,<br clear="none">> > In DOS calculation with -hf flag,<br clear="none">> ><br clear="none">> > I do this steps<br clear="none">> ><br clear="none">> > x lapw2 -qtl -hf<br clear="none">> > LAPW2 END<br clear="none">> > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w<br clear="none">> ><br clear="none">> > x tetra -hf<br clear="none">> > qtl-reading error 0.0000000E+00 4 0.9992300 <br clear="none">> 0.0000000E+00<br clear="none">> > 0.4996100 0.0000000E+00 0.0000000E+00 0.0000000E+00<br clear="none">> 0.0000000E+00<br clear="none">> > 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00<br clear="none">> 0.0000000E+00<br clear="none">> > 0.0000000E+00 0.0000000E+00 0.0000000E+00 BAND 8311 K=<br clear="none">> > 23<br clear="none">> > ISORT= 2<br clear="none">> > error reading qtl-file<br clear="none">> > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w<br clear="none">> ><br clear="none">> > Is there any problem "error reading qtl- file" message?<br clear="none">> > If there is a problem, please let me know how I solve this problem?<br clear="none">> ><br clear="none">> > Respects<br clear="none">> ><br clear="none">> > _______________________________________________<br clear="none">> > Wien mailing list<br clear="none">> > <a shape="rect" href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">> <mailto:<a shape="rect" href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">> > <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="nofollow" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> <<a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="nofollow" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br clear="none">> > SEARCH the MAILING-LIST at:<br clear="none">> <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="nofollow" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> <<a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="nofollow" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br clear="none">> ><br clear="none">> <br clear="none">> -- <br clear="none">> --------------------------------------------------------------------------<br clear="none">> Peter BLAHA, Inst.f. 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