<div dir="ltr">Dear Prof. Blaha,<div>Thank you very much for your response.</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jun 2, 2023 at 7:55 PM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">During init_lapw (or x lstart) you can only select LDA, PBE, PBEsol or WC.<br>
<br>
After the initialization you have to edit case.in0 and put in your <br>
desired functional as described in the UG.<br>
<br>
Or, if using a hybrid functional, you should run init_hf ;<br>
if using a mGGA (self-consistently) run init_mgga<br>
if using mBJ run init_mbj<br>
<br>
<br>
(lstart is not connected to libxc, and only these standard functionals <br>
are implemented. It only provides a starting density and the selection <br>
of core/valence states (in1, in2 and inc files).<br>
<br>
<br>
Am 02.06.2023 um 18:22 schrieb Natalia Andreeva:<br>
> I am running WIEN2k version 21.1 on AMD Ryzen Threadripper 2990WX <br>
> 32-Core Processor, Linux CentOS.works.lan 4.18.0-240.22.1.el8_3.x86_64 <br>
> #1 SMP Thu Apr 8 19:01:30 UTC 2021 x86_64 x86_64 x86_64 GNU/Linux, <br>
> fortran compiler gfortran.<br>
> <br>
> I am running a bulk cubic BaTiO3 case using command x lstart. There was <br>
> a problem connecting the new XC-functional via LIBXC version 5.1.0 to <br>
> WIEN2k. When calling x lstart from a terminal, WIEN2k prompts you to <br>
> select four built-in functions. The manual says that I can enter my <br>
> XC-functional by entering its name: XC_HYB_GGA_XC_B1WC (as it is <br>
> specified in the /SRC0_lapw0/xc_func.h file). After starting the <br>
> introduction of the name of the functional and setting the cutoff <br>
> energy, the XC_PBE functional is entered into the case.in0_st file, and <br>
> not the one that I specify; in the case.outputst file, the values are <br>
> also calculated as for the PBE, and not for the B1WC I specified.<br>
> <br>
> I have already tried to use input like "XC_LIBXC(XC_NAME, id=000)" or <br>
> only "NAME" but it did not make any difference. How should I enter the <br>
> name of the XC-functional so that the values in case.outputst are <br>
> calculated in accordance with the XC-functional I have chosen?<br>
> <br>
> <br>
> <br>
> -- <br>
> Best Regards,<br>
> Natalia Andreeva.<br>
> <br>
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<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
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</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature">Best Regards,<br>Natalia Andreeva.<br></div>