[Wien] help NaN error
naincy Pandit
naincypandit42 at gmail.com
Tue Jan 3 16:20:07 CET 2023
Thank you so much.
On Tue, 3 Jan 2023 at 20:42, Laurence Marks <laurence.marks at gmail.com>
wrote:
>
> https://www.intel.com/content/www/us/en/developer/articles/guide/installation-guide-for-oneapi-toolkits.html
>
> On Tue, Jan 3, 2023 at 8:56 AM naincy Pandit <naincypandit42 at gmail.com>
> wrote:
>
>> 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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>>> >>
>>> > >
>>> > > --
>>> > >
>>> >
>>> --------------------------------------------------------------------------
>>> > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
>>> > Vienna
>>> > > Phone: +43-1-58801-165300
>>> > > Email: 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>>
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>>> > >
>>> >
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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 <mailto:peter.blaha at tuwien.ac.at>
>>>
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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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>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
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