[Wien] Non reproducibility of previous results: spin-orbit/orbital polarization

[ROBERTO LUIS IGLESIAS PASTRANA]

Thank you very much, Peter. I will perform some checks with some other "old", OP-corrected systems, and see how far does this issue reach.

All the best!

Roberto

----- Mensaje original -----
De: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Fecha: Viernes, Diciembre 19, 2008 1:30 pm
Asunto: Re: [Wien] Non reproducibility of previous results: spin-orbit/orbital polarization

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> On our update page it says somewhere:
> 
> SRC_orb: small fix for orbital polarization.
> 
> This was done by P.Novak, but I would conclude that the older 
> version had some
> (small) bug.
> 
> ROBERTO LUIS IGLESIAS PASTRANA schrieb:
> > Dear all
> > 
> > While trying to reproduce some old tests for the bcc Fe system I 
> bumped into a problem. Before I was using Wien2k_06.4 and now I'm 
> using the latest Wien2k_08.3 release. I tried with exactly the same 
> input files which, in a few cases, meant going back to slightly 
> slower mixing schemes (BROYD instead of MSEC1 in case.inm) and with 
> the new and improved ones as well. In a normal spin-polarized 
> calculation there is no problem. However, when spin-orbit coupling 
> and orbital polarization correction in case.inorb is added, I get 
> different results. After executing initso_lapw, and running dstart, 
> dstart up/dn again, the number of plane waves in case.outputd 
> increases from 112 to 286. The case.inso file reads:
> > 
> > WFFIL
> >  4  1  0                      llmax,ipr,kpot
> >  -10.0000   7.00000           emin,emax (output energy window)
> >    0.  0.  1.                 direction of magnetization (lattice 
> vectors)>  0                           number of atoms for which 
> RLO is added
> >  0 0 0 0 0                    number of atoms for which SO is 
> switch off; atoms
> > 
> > Subsequently,  I ran
> > 
> > runsp_lapw -so -cc 0.0001 ec 0.00001
> > save_lapw -d SOC
> > 
> > I build the right case.inorb
> > 
> >   2  1  0                     nmod, natorb, ipr
> > PRATT  1.0                    BROYD/PRATT, mixing
> >   1 1 2                          iatom nlorb, lorb
> >   1                              nmdep
> >   1                              Ncalc
> >   0. 0. 1.                    direction of M
> > 
> > and case.indmc
> > 
> > -10.                      Emin cutoff energy
> >  1                       number of atoms for which density matrix 
> is calculated
> >  1  1  2      index of 1st atom, number of L's, L1
> >  0 0           r-index, (l,s)index
> > 
> > And
> > runsp_lapw -orb -so -cc 0.0001 -ec 0.00001
> > 
> > I'm not able to reproduce the original results, specially 
> regarding the orbital moment, which is now:
> > 
> > :ORB001:  ORBITAL MOMENT:  0.00000  0.00000  0.06208 PROJECTION 
> ON M  0.06209
> > 
> > and used to be:
> > 
> > :ORB001:  ORBITAL MOMENT:  0.00000  0.00000  0.07793 PROJECTION 
> ON M  0.07793
> > 
> > Now, were there any significant changes in lapwdm or orb between 
> these two Wien2k versions? I found some updates in the web page, of 
> course, but I don't know if they would be significant as to change 
> the orbital moment as much as a 20%.
> > One thing I noticed is that case.in0 has changed the last line from
> >   18  18  18    2.00    min IFFT-parameters, enhancement factor
> > 
> > to
> >   24  24  24    2.00    min IFFT-parameters, enhancement factor
> > 
> > 
> > Please excuse my ignorance, but I don't know if this is relevant 
> or not. I'm using option 13 (PBE) for the XC potential.
> > 
> > Thanks in advance for any suggestions and merry X-mas to you all!
> > 
> > Roberto
> > 
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> -- 
> 
>                                       P.Blaha
> --------------------------------------------------------------------
> ------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: 
> http://info.tuwien.ac.at/theochem/----------------------------------
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