<html><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8"></head><body ><div>Nope that's the wrong way around. The typo is in the documentation, which I shall fix.</div><div><br></div><div>Cheers,</div><div><br></div><div>Simon</div><div><br></div><div><br></div><div><div style="font-size:75%;color:#575757">Sent from Samsung Mobile</div></div><br><br><br>-------- Original message --------<br>From: guido petretto <guido.petretto@cea.fr> <br>Date: <br>To: pw_forum@pwscf.org <br>Subject: [Pw_forum] minor bug in adaptive_thr <br> <br><br>Dear QE developers,<br><br>I believe I've discovered a minor bug in the use of the adaptive conv_thr for EXX calculations (or at least an inconsistency between the code and the documentation).<br><br>Here is the description of the conv_thr_multi key:<br><br>When adaptive_thr = .TRUE. the convergence threshold for<br>each scf cycle is given by:<br>min( conv_thr, conv_thr_multi * dexx )<br><br>and here is the piece of code that should deal with it:<br><br>IF ( adapt_thr ) THEN<br> tr2 = MAX(tr2_multi * dexx, tr2_final)<br> WRITE( stdout, 9121 ) tr2<br>ENDIF<br><br>I think it should be enough to correct the code like this<br>tr2 = MIN(tr2_multi * dexx, tr2_final)<br>right?<br><br>Thanks.<br><br>Best regards,<br><br>Guido Petretto<br>CEA, Saclay<br><br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://pwscf.org/mailman/listinfo/pw_forum<br></body>