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.bl...@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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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
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