[Wien] Re: info for Kevin Jorissen for problem in tetra

[Peter Blaha]

> what is the problem with 'stop legal end tetra'?
> This is a normal way for a program to finish.
> Do you have output (i.e., reasonable numbers in case.dos1 and case.dos1ev)?
> Is the error file empty?
> >    39 < NMAT <   52   SPIN=2   NATO= 2
> >  JATOM  1  MULT= 1  ISPLIT= 2  tot,0,1,2,D-eg,D-t2g,3
> >  BAND LIMITS OF BAND  1 ARE  -4.19937  -4.18421
> >  BAND LIMITS OF BAND  2 ARE  -4.19391  -4.18421
> >  BAND LIMITS OF BAND  3 ARE  -4.19003  -4.18421
> >  BAND LIMITS OF BAND  4 ARE  -0.17663   0.21961
> >  BAND LIMITS OF BAND  5 ARE   0.17996   0.31310
> >  BAND LIMITS OF BAND  6 ARE   0.26856   0.44104
> >  BAND LIMITS OF BAND  7 ARE   0.30846   0.44902
> >  BAND LIMITS OF BAND  8 ARE   0.35263   0.44999
> >  BAND LIMITS OF BAND  9 ARE   0.38922   0.93355
> >  EMIN, DE, EMAX              :  -0.50000   0.00200   0.38922


This is probably your problem! 
> >   EMAX reduced due to lower HIGHEST BAND-minimum

You need to increase the energy range for printout, probably in both,
case.in1 (EMAX should be large anyway for a SO calculation), but also in
case.inso.


                                      P.Blaha
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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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