[Wien] help NaN error

[Gavin Abo]

It "might" be a problem caused by the compiler then.

You mentioned using Intel Fortran compiler (parallel studio) [1].

If you search the list, there were reports in the past of I/O issues 
with big data files with some older Intel Fortran compiler versions.  
One such post is [2].

Your 1_P1 (supercell) may be creating big data compared to the 4 
compounds (unit cells?) that worked fine for you.

Using a different compiler (e.g., gfortran) or using different Intel 
Fortran compiler version (e.g., oneAPI [3]) should resolve it if that is 
cause.

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22179.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21946.html

Kind Regards,
Gavin
WIEN2k user

On 1/3/2023 5:35 AM, naincy Pandit wrote:
> 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
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>     -------------------------------------------------------------------------
>
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