[Wien] help NaN error
Peter Blaha
peter.blaha at tuwien.ac.at
Tue Jan 3 15:39:41 CET 2023
> opticplot or J is not possible because numbers are missing from the
> table absorb and others also are having NaN
>
> case.joint. the file is completely ok and having the numbers not NaN
If case.joint is ok, opticplot "J" should be possible.
Only for the other options, the necessary files are created by kram.
> as you suggest downloading one API, is it paid or free?
It is free.
> sir, I'm working on it already and all my data is saved in itself
> (current system), if at this time I will change my compiler then all the
> data will erase and my work vanishes so can you please tell me if there
> is any alternative for this problem.
Why should your files be erased when you use a new compiler ?
You need to learn and understand the dependency of different steps.
A new compiler can even be used alternatively to your old one by just
changing your environment (path) correspondingly. But after
installation, it changes the FORTRAN programs (when you recompile all of
them), but not your data.
>
> On Tue, 3 Jan 2023 at 19:02, Peter Blaha <peter.blaha at tuwien.ac.at
> <mailto:peter.blaha at tuwien.ac.at>> wrote:
>
> 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>
> > <mailto: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
> Phone: +43-1-58801-165300
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Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
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