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

2023-03-09 Thread Fabrizio Ferrari Ruffino
the subroutine 'set_libxc_ext_param' in XClib. Cheers, Fabrizio CNR-IOM From: users on behalf of Peter Lai via users Sent: Thursday, March 9, 2023 5:27 PM To: users@lists.quantum-espresso.org Subject: [QE-users] How to Obtain External Parameters calculated through

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

2023-03-09 Thread Peter Lai via users
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