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Hello,</div>
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I am not sure what you mean with self-consistent calculated parameters.</div>
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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?</div>
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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.</div>
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<br>
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Cheers,</div>
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Fabrizio</div>
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CNR-IOM<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Peter Lai via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Thursday, March 9, 2023 5:27 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] How to Obtain External Parameters calculated through Self-Consistency calculations</font>
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<div dir="ltr">Hello whomever this may concern,
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<div>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!</div>
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