[Wien] help NaN error

[Peter Blaha]

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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-- 
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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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