[Wien] help NaN error

[naincy Pandit]

previously also i worked on it and have not faced this type of problem

and yes. i have completed this optics work for more than 4 compounds and
completely worked
previously case.inkram file contains this

  0.1    Gamma: broadening of interband spectrum
  0.0    energy shift (scissors operator)
  0      add intraband contributions? yes/no: 1/0
 12.60   plasma frequencies  (from joint, opt 6)
  0.20   Gammas for Drude terms

and in the folder where it did not work also have the same things

  0.1    Gamma: broadening of interband spectrum
  0.0    energy shift (scissors operator)
  0      add intraband contributions? yes/no: 1/0
 12.60   plasma frequencies  (from joint, opt 6)
  0.20   Gammas for Drude terms

both the files have same thing so how can i say my previous work or steps
are wrong?

at this time this is not working  there is Not a number (NaN) problem.

On Tue, 3 Jan 2023 at 17:35, Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> We (you) have first to find out if this is the first error, or the
> problem is already in previous steps.
>
> Use opticplot and plot "J", i.e. the unbroadened eplsilon-2 in
> case.joint.  Is this ok or already in this file some NaNs ....? Then we
> know that the steps before kram are ok.
>
> If this is ok, maybe your case.inkram is wrong ?
>
> PS: Have you ever done optics for another case ? Did it work there ?
> Maybe your compilation of kram is wrong.
>
>
> Am 03.01.2023 um 12:05 schrieb naincy Pandit:
> > D*ear Prof. Blaha Sir and Wien2k users,*
> >
> > i am working with Wien2k_19.1 version with Ubuntu 22.04 i need to get
> some suggestions for optical properties of chalcogenide perovskites of
> orthorhombic phase.
> >
> > i have constructed the structural file with space group p_1.
> >
> > the purpose of my calculation is to get optical parameters.
> >
> > after doing the scf calculation i started working on optical at w2web
> but at the end i got this type of error mentioned below
> >
> > Commandline: *x kram*
> > Program input is: *""*
> >
> >   xx
> >   yy
> >   zz
> >    Energy units:  [eV]
> >    Lorentzian broadening with gamma:   0.100000000000000       [eV]
> >          2001  data points
> >    ENERGY INCREMENT:   1.360999999999990E-002
> >   losmo1 called to perform KK for Im to Re
> >   losmo1 called to perform KK for Im to Re
> >   losmo1 called to perform KK for Im to Re
> >   sum rule 1: Int(sigma)dw                        NaN
>  NaN
> >                       NaN
> >   sum rule 2: Int(eloss.w)dw                      NaN
>  NaN
> >                       NaN
> >   sum rule 3: Int(eloss/w)dw                      NaN
>  NaN
> >                       NaN
> >   KK with broadening done
> > 0.0u 0.0s 0:00.06 50.0% 0+0k 2120+1192io 17pf+0w
> >
> > Please give your valuable suggestions. How to get rid of this error.
> >
> > Thanks & Regards
> > Naincy Pandit
> >
> >
> > _______________________________________________
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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
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