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Thank you, Giuseppe. I tried with ONCV SG15 PP library and it went fine. However I wasn't expecting PBE0 to be so much longer than PBE for the same calculation. I don't have yet the whole convergence curve w.r.t. cutoff, but with the same convergence parameters,
same k-point grid... PBE0 is 300-400x slower than PBE for an SCF calculation. Is it the right order of magnitude?
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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 Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
<b>Sent:</b> Wednesday, January 20, 2021 6:22 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] vc-relax with PBE0 and QE6.7</font>
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Dear Xavier<br>
Forces can be calculated in the case of PBE0 and other hybrid EXX <br>
functionals if you use norm-conserving (NC) pseudopotentials. No, <br>
there is no way to perform calculations without pseudopotentials in QE.<br>
HTH<br>
Giuseppe<br>
<br>
Quoting "Bidault, Xavier" <xavbdlt@uic.edu>:<br>
<br>
> Hello,<br>
><br>
> I would like to run a geometry optimization (vc-relax) using PBE0 <br>
> and QE6.7. I got the following error message:<br>
> Error in routine setup (1):<br>
> forces for hybrid functionals + US/PAW not implemented<br>
><br>
><br>
> I guess this means I have to rely on another software, don't I? Or <br>
> is there a way to discard the need of PP with PBE0 and QE6.7?<br>
><br>
> Thank you,<br>
> Xavier<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <giuseppe.mattioli@ism.cnr.it><br>
<br>
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