[DFTB-Plus-User] Error in installation

Akanksha Ashok Sangolkar ark26011_jrf at nitw.ac.in
Mon Oct 5 09:41:30 CEST 2020


Respected sir,
Thank you for the suggestions regarding installation of dftb+.
But now I am facing some weird problem. I tried to reproduce some dos, pdos
and band structure of TiO2 as given in the recipe. Sir, I am able to
generate the pdos and dos results. But I am getting only one weird line as
my band structure. I am a new user to dftb+ and I kept the file as it is
but only changed the path for the slako file. I unable to understand why it
is happening so and even unable rectify the problem, the output is
generated without any error, but I am getting warning in output file as
WARNING!
-> SCC is NOT converged, maximal SCC iterations exceeded. I am unable to
understand why it is giving this warning because i have already copied the
converged charges in the working directory as charge.bin.
I have attached the plot of od and pdos as well as the weird band structure
of TiO2. I would be thankful for all your suggestions.

Thanking you

On Wed, Sep 30, 2020 at 12:35 AM Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Akanksha,
>
> I'd recommend to download the precompiled binary from
>
>
> https://github.com/dftbplus/dftbplus/releases/download/20.1/dftbplus-20.1.x86_64-linux.tar.xz
>
> which would run without any compilation on your computer. Alternatively,
> you can obtain  DFTB+ also via the Anaconda, if you are familiar with
> that package manager.
>
> As for the concrete error: Apparently, you have specified a LAPACK
> library (mkl_gf_lp64) which could not be found on your system. If it is
> not installed in the standard library locations, you can use the
> LAPACK_LIBRARY_DIRS variable to configure its location, so that CMake
> can find it.
>
> Best regards,
>
> Bálint
>
>
> On 29.09.20 11:45, Akanksha Ashok Sangolkar wrote:
> > Dear Sir or madam,
> > I am interested to work on DFTB+, but during installation i am getting
> > the error:
> >
> > CMake Error at cmake/dftbpUtils.cmake:196 (messege):
> >  Could not find library 'mkl_gf_lp64' using library path hints  ' '
> > Call Stack (most recent call first):
> >  CMakeLists.txt:99 (dftbp_create_library_targets)
> >
> > -- Configuration incomplete, error occurred!
> >
> >
> > I don't have any idea regarding this issue but I think may be it is
> > related to some Lapack library. Any help would be appreciated. I would
> > be thankful to all of you for your suggestions to rectify the error.
> >
> > Thanking you
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> >
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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