[Wien] help NaN error
naincy Pandit
naincypandit42 at gmail.com
Tue Jan 3 15:55:57 CET 2023
can you please guide me on the steps of how to install one API?
On Tue, 3 Jan 2023 at 20:09, Peter Blaha <peter.blaha at tuwien.ac.at> wrote:
> > 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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> > > --
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> >
> --------------------------------------------------------------------------
> > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
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> > --
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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
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