Re: [Wien] DOS with -hf
In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. After this calculation I did a Bandstructure before DOS. There is no error and problem in Bandstructure. In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in DOS calculation for denser k-mesh. How can I solve this problem? What are UG suggestions? and page number? Peter Blaha , 14 Oca 2021 Per, 22:37 tarihinde şunu yazdı: > Two tips: > > Did you do a bandstructure before the DOS ?? Then the vectorhf file may > not be on a terahedral mesh. > Also make sure that you did not change the k-mesh for HF calculations in > the trivial way only (just x kgen) but follow the UG suggestions. > > It looks as if the qtl file has the qtls on a different kmesh !! > > Then view case.qtl. Does it look as it should ??? > Do you really have 8311 bands ??? I doubt. > How many k-points do you have ? > Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do > you have ? > > > Am 14.01.2021 um 11:13 schrieb Serhat Ayık: > > Dear Wien2k users, > > In DOS calculation with -hf flag, > > > > I do this steps > > > > x lapw2 -qtl -hf > > LAPW2 END > > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w > > > > x tetra -hf > > qtl-reading error 0.000E+00 4 0.9992300 > 0.000E+00 > >0.4996100 0.000E+00 0.000E+00 0.000E+00 > 0.000E+00 > >0.000E+00 0.000E+00 0.000E+00 0.000E+00 > 0.000E+00 > >0.000E+00 0.000E+00 0.000E+00 BAND8311 K= > > 23 > > ISORT= 2 > > error reading qtl-file > > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w > > > > Is there any problem "error reading qtl- file" message? > > If there is a problem, please let me know how I solve this problem? > > > > Respects > > > > ___ > > 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 > > > > -- > -- > 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.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > 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 > ___ 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
Re: [Wien] DOS with -hf
Two tips: Did you do a bandstructure before the DOS ?? Then the vectorhf file may not be on a terahedral mesh. Also make sure that you did not change the k-mesh for HF calculations in the trivial way only (just x kgen) but follow the UG suggestions. It looks as if the qtl file has the qtls on a different kmesh !! Then view case.qtl. Does it look as it should ??? Do you really have 8311 bands ??? I doubt. How many k-points do you have ? Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do you have ? Am 14.01.2021 um 11:13 schrieb Serhat Ayık: Dear Wien2k users, In DOS calculation with -hf flag, I do this steps x lapw2 -qtl -hf LAPW2 END 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w x tetra -hf qtl-reading error 0.000E+00 4 0.9992300 0.000E+00 0.4996100 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 BAND 8311 K= 23 ISORT= 2 error reading qtl-file 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w Is there any problem "error reading qtl- file" message? If there is a problem, please let me know how I solve this problem? Respects ___ 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 -- -- 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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
[Wien] DOS with -hf
Dear Wien2k users, In DOS calculation with -hf flag, I do this steps x lapw2 -qtl -hf LAPW2 END 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w x tetra -hf qtl-reading error 0.000E+00 4 0.9992300 0.000E+00 0.4996100 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 BAND8311 K= 23 ISORT= 2 error reading qtl-file 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w Is there any problem "error reading qtl- file" message? If there is a problem, please let me know how I solve this problem? Respects ___ 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
