[Wien] BAND-PLOT BUG

[徐远骥]

Dear Peter Blaha：

     Now I know what happens in my calculations. Yeah, as you mentioned,  the main error in my calculations are I gave  a wrong dmatup (dn) file when using orb in lapw2 with -qtl switch and the extra orb step write a wrong density matrices.

    Thanks very much !


> -----原始邮件-----
> 发件人: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
> 发送时间: 2017-12-16 22:41:54 (星期六)
> 收件人: wien at zeus.theochem.tuwien.ac.at
> 抄送: 
> 主题: Re: [Wien] BAND-PLOT BUG
> 
> After you have done a scf calculation (or use restore_lapw XXX) you 
> should in general NEVER again run
> 
> x lapw0   (why would you create a new potential ???
> x orb -up/dn   (why would you create new vorbup/dn files ??
> 
> For a band structure just do:
> 
> x lapw1 -p -band -up (dn) -orb
> x lapw2 -p -band -up (dn) -qtl   # but NOT -orb !!!
> x spaghetti -p -up (dn)
> 
> for lapw1 the -orb switch adds the LDA+U potential to the hamiltonian. 
> So you clearly need it.
> for lapw2 -orb directs lapw2 to calculate a new dmatup (dn) file. But 
> since you have -qtl, this is done for all states, not just the occupied 
> ones and for a k-mesh along the symmetry lines and not a uniform mesh in 
> the BZ. Thus you "destroy" your density matrices.
> 
> And if you rerun    x orb   afterwards, a new orbital potential (vorb) 
> is calculated from the wrong density matrix (dmat); clearly the results 
> must be wrong.
> 
> It has NOTHING to do with   clean_lapw
> 
> Hopefully, you have issued a   save_lapw xxx   before that, than you can 
> recover using restore xxx; otherwise you have destroyed your scf 
> solution (there might be a case.vorbup_old and case.dmatup_old (dn), 
> which you probably could also copy back.
> 
> 
> Am 15.12.2017 um 21:23 schrieb 徐远骥:
> > Dear all:
> > 
> >     I am doing GGA+U calculations using the newest WIEN2K_17 version 
> > now. After I get the covered GGA+U results, I am using the following 
> > commands to plot the band:
> > 
> >     x lapw0 -p
> >     x orb -up -p
> >     x orb -dn -p
> >     x lapw1 -orb -band -up -p
> >     x lapw1 -orb -band -dn -p
> >     x lapw2 -orb -band -qtl -up -p
> >     x lapw2 -orb -band -qtl -dn -p
> >     x spaghetti -up -p
> >     x spaghetti -dn -p
> > 
> >    and I am get the right results!
> > 
> > 
> >    Then, I using "clean -s" to clean the results and running the 
> > following commands:
> > 
> >     x lapw0 -p
> >     x orb -up -p
> >     x orb -dn -p
> >     x lapw1 -orb -band -up -p
> >     x lapw1 -orb -band -dn -p
> >     x lapw2  -band -qtl -up -p
> >     x lapw2  -band -qtl -dn -p
> >     x spaghetti -up -p
> >     x spaghetti -dn -p
> > 
> >    sure, I am get the wrong results.(This means the new version 
> > WIEN2K_17 is different with WIEN2K_14 when plotting gga+u bands).
> > 
> >    Then I using "clean -s" to clean the results again and running the 
> > following commands again in the same directory:
> > 
> >     x lapw0 -p
> >     x orb -up -p
> >     x orb -dn -p
> >     x lapw1 -orb -band -up -p
> >     x lapw1 -orb -band -dn -p
> >     x lapw2  -orb -band -qtl -up -p
> >     x lapw2  -orb -band -qtl -dn -p
> >     x spaghetti -up -p
> >     x spaghetti -dn -p
> > 
> > But the results is not change again and can't go back to the right results.
> > 
> > I don't know if this situation appears in your calculations ?  If it 
> > appears in your calculations, you should be careful.
> > 
> > Best wishes!
> > 
> > Yours
> > 
> > 
> > 
> > 
> > 
> > --
> > Xu yuanji(徐远骥)
> > T03,Institute of Physics
> > University of Chinese Academy of Sciences (UCAS)
> > Mobile: 0086-153 1372 6987
> > E-mail: yuanjixu at iphy.ac.cn <mailto:yuanjixu at iphy.ac.cn>
> > 
> > 
> > _______________________________________________
> > Wien mailing list
> > Wien at 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: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW: 
> http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- 
> 
> _______________________________________________
> Wien mailing list
> Wien at 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


--
Xu yuanji(徐远骥)
T03,Institute of Physics
University of Chinese Academy of Sciences (UCAS)
Mobile: 0086-153 1372 6987
E-mail: yuanjixu at iphy.ac.cn