[Wien] question about wein2k and libxc

[Natalia Andreeva]

Dear Prof. Blaha,
Thank you very much for your response.






On Fri, Jun 2, 2023 at 7:55 PM Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> During init_lapw (or   x lstart) you can only select LDA, PBE, PBEsol or
> WC.
>
> After the initialization you have to edit case.in0 and put in your
> desired functional as described in the UG.
>
> Or, if using a hybrid functional, you should run   init_hf  ;
>      if using a mGGA (self-consistently) run        init_mgga
>      if using   mBJ                      run        init_mbj
>
>
> (lstart is not connected to libxc, and only these standard functionals
> are implemented. It only provides a starting density and the selection
> of core/valence states (in1, in2 and inc files).
>
>
> Am 02.06.2023 um 18:22 schrieb Natalia Andreeva:
> > I am running WIEN2k version 21.1 on AMD Ryzen Threadripper 2990WX
> > 32-Core Processor, Linux CentOS.works.lan 4.18.0-240.22.1.el8_3.x86_64
> > #1 SMP Thu Apr 8 19:01:30 UTC 2021 x86_64 x86_64 x86_64 GNU/Linux,
> > fortran compiler gfortran.
> >
> > I am running a bulk cubic BaTiO3 case using command x lstart. There was
> > a problem connecting the new XC-functional via LIBXC version 5.1.0 to
> > WIEN2k. When calling x lstart from a terminal, WIEN2k prompts you to
> > select four built-in functions. The manual says that I can enter my
> > XC-functional by entering its name: XC_HYB_GGA_XC_B1WC (as it is
> > specified in the /SRC0_lapw0/xc_func.h file). After starting the
> > introduction of the name of the functional and setting the cutoff
> > energy, the XC_PBE functional is entered into the case.in0_st file, and
> > not the one that I specify; in the case.outputst file, the values are
> > also calculated as for the PBE, and not for the B1WC I specified.
> >
> > I have already tried to use input like "XC_LIBXC(XC_NAME, id=000)" or
> > only "NAME" but it did not make any difference. How should I enter the
> > name of the XC-functional so that the values in case.outputst are
> > calculated in accordance with the XC-functional I have chosen?
> >
> >
> >
> > --
> > Best Regards,
> > Natalia Andreeva.
> >
> > _______________________________________________
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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
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
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-- 
Best Regards,
Natalia Andreeva.
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