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<tt>Hi,<br>
<br>
As 'smearing' value is not given, so I suppose you used default </tt><tt><tt>Gaussian
</tt>smearing with spreading 0.001 Ry.<br>
For a better convergence in metallic system, I would suggest (no
warranty) you try other smearing method<br>
like Methfessel-Paxton or Marzari-Vanderbilt cold smearing with a
little high value of smearing width, say, 0.01 or 0.02 Ry and use
discussions from<br>
<a class="moz-txt-link-freetext" href="http://theossrv1.epfl.ch/Main/ElectronicTemperature">http://theossrv1.epfl.ch/Main/ElectronicTemperature</a><br>
to judge the convergence of parameters you are interested in.<br>
<br>
With best regards,<br>
Duc-Long<br>
PhD student,<br>
Academia Sinica, Taiwan<br>
</tt><br>
<div class="moz-cite-prefix">On 11/09/2018 02:13 PM, Christoph Wolf
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAMC_G_4PEwksnYDMmMCRRZvwd-p3GsDaqhiCYNGRSuQ2pP+f0A@mail.gmail.com">
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<div dir="ltr">Dear all,
<div><br>
</div>
<div>after reading your comments I have tried the following:</div>
<div><br>
</div>
<div>- three different Pseudos ("just to make sure..") that all
work in the bulk</div>
<div>- increasing the layer numbers 6,7,8,9 ML</div>
<div>- test if the vacuum distance has any difference (but
apparently it does not in the range of 10-20A).</div>
<div><br>
</div>
<div>but for Cu(111) none of these works in the ph.x electric
fields calculation. I have attached the run script, maybe
someone could give it a quick glance? I guess the surface
state splitting plays a minor role in this general convergence
issue..</div>
<div><br>
</div>
<div>Thank you for your help in this matter it is very much
appreciated!</div>
<div><br>
</div>
<div>Best,</div>
<div>Chris <br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">Postdoctoral Researcher<br>
Center for Quantum Nanoscience, Institute for Basic
Science<br>
Ewha Womans University, Seoul, South Korea</div>
</div>
</div>
</div>
<br>
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