[Wien] question about wein2k and libxc

[Peter Blaha]

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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-- 
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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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