[Wien] question about wein2k and libxc

[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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