Dear Prof. Blaha, Thank you very much for your response.
On Fri, Jun 2, 2023 at 7:55 PM Peter Blaha <peter.bl...@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. > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Best Regards, Natalia Andreeva.
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