<div dir="ltr"><div><div><div><div>Hi Juerg, <br><br></div>No, I do not think I specified parameters for smearing. Do you have any suggestions for specifying the appropriate smearing in the input file?<br></div>And by additional states, do you mean oxidation states and multiplicity? <br><br></div>Best <br><br></div>Charles Griego <br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Aug 5, 2016 at 2:07 AM, <span dir="ltr"><<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<br>
<br>
just guessing: have you included additional states and an<br>
appropriate smearing of the occupation?<br>
<br>
regards<br>
<br>
Juerg<br>
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Juerg Hutter <wbr> Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a><br>
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CH-8057 Zürich, Switzerland<br>
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From: <a href="mailto:charles...@student.nmt.edu">charles...@student.nmt.edu</a><br>
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Date: 08/04/2016 02:50PM<br>
Subject: [CP2K:8038] Calculating energy of bulk Fe using KPOINTS<br>
<span class=""><br>
Hello,<br>
I am trying to calculate properties of bulk Iron (BCC), and I'm trying to first determine the best number of K-Points to use. Starting with a small number (1 or 2) I am able to get a rather quick convergence in the simulation. However, once I use 3 or more, the simulation shows no convergence at all and does not finish. Has anyone calculated properties of a metallic system such as this using k-points in cp2k and experienced anything similar? <br>
Thank you!<br>
Charles Griego <br>
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