<div dir="ltr">My personal opinion -- you need to be consistent in terms of the k-point density, i e. how many k-points you have per au^-3, not the number of k-points. Of course for simple structures such as these you can go to big numbers so it won't matter much and energy convergence should be equivalent.</div>
<div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Jul 24, 2014 at 3:21 PM, Yocefu Hattori <span dir="ltr"><<a href="mailto:yhattori17@gmail.com" target="_blank">yhattori17@gmail.com</a>></span> wrote:<br>
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<p style="margin-bottom:0in;line-height:100%">Dear users,</p>
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<p style="margin-bottom:0in;line-height:100%">I have to calculate and compare the total energy of InN in the wurtzite and zinc blend phase and also In which is tetragonal. I've read in a article which to compare materials with different structures (e.g. Cubic
and hexagonal) and with vacancies, the author used the same number of k-points. I would like to know why it's correct?</p>
<p style="margin-bottom:0in;line-height:100%">I was thinking in just use the number of k-points such that the energy converge for each structure.
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<p style="margin-bottom:0in;line-height:100%">Best regards,</p>
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<p style="margin-bottom:0in;line-height:100%">Yocefu Hattori.</p>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi
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