[QE-users] How to Obtain External Parameters calculated through Self-Consistency calculations

Peter Lai p3lai at ucsd.edu
Thu Mar 9 17:27:16 CET 2023


Hello whomever this may concern,

I am currently using the TB09 and TPSS exchange-correlation for a
self-consistency calculation for Strontium Hexaboride (SrB6). We use Libxc
for these calculatiosn as well. An important value I would like to find is
the self-consistent calculated parameters used for TB09 and TPSS. While
there are default values given by xc_infos.x (as stated in the User Guide),
they are not the external values calculated by the self-consistency
calculations (scf). I would like to know if there is a way to find these
external parameters given a self-consistency calculation. Thank you!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230309/194d036b/attachment.html>


More information about the users mailing list