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I would say that an energy cutoff of 25 Ry is way too small. I also work on organic molecules, and I use 90 Ry (and 900 Ry for ecutrho) with PSlib 1.0.0 US to get errors lower than 1 meV/atom.</div>
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@Paolo: I wonder how relevant it is to use smearing in an organic compound (unless it has conducting or semi-conducting capabilities). Could you tell why it would be something to do?</div>
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Xavier B.<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 Paolo Giannozzi <p.giannozzi@gmail.com><br>
<b>Sent:</b> Wednesday, June 23, 2021 2:04 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] scf of organic molecule does not converge</font>
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<div>It works decently well if you add a smearing (and a few more bands, but this is done automatically):<br>
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<div> occupations = 'smearing'</div>
smearing = 'gaussian'<br>
<div> degauss = 0.01</div>
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<div>Paolo<br>
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<div dir="ltr" class="x_gmail_attr">On Wed, Jun 23, 2021 at 8:12 AM Haoran Wang <<a href="mailto:whr1130@gmail.com">whr1130@gmail.com</a>> wrote:<br>
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<div dir="ltr">Hi QE users,
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<div>I have been trying to run the scf of a molecule below for many days. It never converged. The configuration is from Gaussian optimization, so it should be sensible. I did try other configurations obtained from MD simulations and still no convergence. I
tried different pseudo-potentials (PBE-PAW, PBE-US, LDA-US) and also tried tuning the parameters (mixing_beta, mixing_mode, <span style="color:rgb(0,0,0); font-family:monospace; font-size:medium">ecutrho...</span>), still no convergence. Could somebody help
me and see why this happens?</div>
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<div>Thanks,</div>
<div>Haoran Wang</div>
<div>Utah State University</div>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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