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

[Fabrizio Ferrari Ruffino]

Hello,
I am not sure what you mean with self-consistent calculated parameters.
The ones you see in xc-infos.x are the default values of the libxc-functional external parameters, as you said. Maybe you mean that some of these parameters can be 'iteration dependent'? Can you point the equations in the paper you refer to?
However, in general, QE always assumes the default values for the Libxc external parameters (with a few exceptions for hybrid parameters starting from the next release). If you want to change these values, you need to work a bit on the code and enforce them by using the subroutine 'set_libxc_ext_param' in XClib.

Cheers,
Fabrizio

CNR-IOM
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From: users <users-bounces at lists.quantum-espresso.org> on behalf of Peter Lai via users <users at lists.quantum-espresso.org>
Sent: Thursday, March 9, 2023 5:27 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] How to Obtain External Parameters calculated through Self-Consistency calculations

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!

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