<div dir="ltr">Dear Dr. Filipe,<div><br></div><div>Thank you for your kind assistance! It seems that I cannot get empirical parameters here, thus performing many tests for k grid convergence as you said could be the only way to settle the matter.</div><div><br></div><div>Bests</div><div>Fang</div><div><br></div><div><br></div><div class="gmail_extra"><br><div class="gmail_quote">2015-09-11 11:34 GMT+08:00 Filipe Camargo Dalmatti Alves Lima <span dir="ltr"><<a href="mailto:flima@if.usp.br" target="_blank">flima@if.usp.br</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div style="font-family:arial,helvetica,sans-serif;font-size:small">Dear Fang,</div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small">Unfornately I don't have any experience with the systems you are investigating, but I'll add my comments that might provide you some insights.</div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small">The answer for your question is simple but will require some effort to accomplish it: you must test your system and make sure the properties are converged.</div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small">Convergence means the following: As you increase a given parameter that you are tracking, the results are not changing anymore.</div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small">In order to achieve that for your systems, I would recommend two things:</div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small">1) Look for the literature and check the parameters they used the same systems.</div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small">2) Do a series of tests increasing the parameters at a point that the properties you are investigating are not changing anymore. We all know that for some systems these tests might be prohibitive (this is why the step 1 is so important). In that case, go for the best grid you can simulate and honestly note that on the reports. Just to remember you, if the DOS and total energy are converged, your tests for band structure can be only NSCF. But please MAKE A BACKUP of your ".save" folder (if you are using the wf_collect=.true.) because the NSCF messes up with the restart.</div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small">I hope you find at least part of these insights useful.</div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small">Best regards,</div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small">Filipe</div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div><div style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Sun, Sep 6, 2015 at 8:31 AM, Yue-Wen Fang <span dir="ltr"><<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr">Dear all,<div><br></div><div>For a junction, e.g. Fe/MgO/Fe MTJ with a=b=2.8, c = 34 angstrom, a general DOS calculation usually require a kgrid as 11*11*1, however, could anyone tell me how many kpoints do I need to set for it in transmission calculation and complex band structure calculation, respectively?</div><div><br></div><div>Thank you in advance!</div><div><br></div><div>Bests</div><span><font color="#888888"><div>Fang<br clear="all"><div><br></div>-- <br><div><div dir="ltr">------------------------------------------------------------------------------------------------------------<div>Yue-Wen FANG, PhD candidate<br><div><a style="font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)" href="http://clpm.ecnu.edu.cn/" target="_blank">Key Laboratory of Polar Materials and Devices, Ministry of Education</a><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><a href="http://english.ecnu.edu.cn/" target="_blank">East China Normal University </a></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><br></div></div><div><br></div><div><br></div></div></div></div>
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