[Wien] help NaN error

[Peter Blaha]

You did not read my previous email completely, or at least did not 
answer it:
 >     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.

Can you plot the unbroadened eps-2 (which comes from joint) ??
Please look into case.joint. Are there NaNs ???


Am 03.01.2023 um 13:35 schrieb 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 
> <mailto: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
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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
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