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<div class="moz-cite-prefix">Dear Sudip,<br>
<br>
what convergence criteria do you use? For my test system (fcc
uranium), I achived a energy convergence of < 1mRy with a
cutoff of 120 Ry with this pseudopotential.<br>
<br>
Best regards,<br>
Malte<br>
<br>
Am 21.08.2018 um 21:41 schrieb Sudip Kumar Mondal:<br>
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<div>Hi all,</div>
<div>I am currently running an optimization of a Uranium bearing
phase. The pseudo in use for it is a scalar relativistic
gga-PAW one generated by Andrea dal Corso as available in QE
website. I did try to check the convergence of energy with
respect to ecutwfc. Although the recommended cut off is 103 Ry
, the convergence is being achieved at 350 Ry i.e. almost 3.5
times of the recommended. However as typical of gga , the
lattice parameters are overestimated by only by a very very
small amount and are in good agreement with other studies.</div>
<div>I know that the cutoff varies from system to system but the
variations are themselves small , as compared to what I have
obtained.<br>
</div>
<div>Any suggestions on why the cutoff is so high are earnestly
sought.<br>
</div>
<div>QE version : 5.4.0.</div>
<div>Thank you in anticipation.<br>
</div>
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<div dir="ltr">Sudip Kumar Mondal
<div>DST-INSPIRE Junior Research Fellow</div>
<div>High Pressure Temperature Laboratory<br>
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<div>Dept. Of Physics/Geological Sciences<br>
</div>
<div>Jadavpur University</div>
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