I want to play around with using different types of xc functionals, so I've couple of questions about the libxc implementation in Elk...
I noticed that the exchange and correlation parts of the funcitonal have to be set independently, but there are functionals in the libxc_funcs.f90 file that look like they include both (based on the naming conventions). So if I want to use one of these does my elk.in flag look like:
xctype
100 64 64
or:
xctype
100 64
Also, are all of the functionals listed in libxc_funcs.f90 fully implemented? Some of them seem to work, but for others I get an error like the following:
Error(xcdata_libxc): unsupported libxc meta-GGA type
for example. I'm currently using Elk version 4.0.15, so is it an issue with my current build?
Any help is appreciated, thanks in advance!
Harry
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Hi All,
I want to play around with using different types of xc functionals, so I've couple of questions about the libxc implementation in Elk...
I noticed that the exchange and correlation parts of the funcitonal have to be set independently, but there are functionals in the libxc_funcs.f90 file that look like they include both (based on the naming conventions). So if I want to use one of these does my elk.in flag look like:
or:
Also, are all of the functionals listed in libxc_funcs.f90 fully implemented? Some of them seem to work, but for others I get an error like the following:
for example. I'm currently using Elk version 4.0.15, so is it an issue with my current build?
Any help is appreciated, thanks in advance!
Harry