<div dir="ltr">I used the command <span style="background-color:white"><font face="Tahoma" color="black" size="2"><span style="font-size:10pt" dir="ltr">run_lapw -p -I -i 60 -fc 1. DO I need to change it ?<br></span></font></span></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jul 13, 2015 at 11:33 AM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">No.</p>
<div class="gmail_quote"><span class="">On Jul 13, 2015 4:37 PM, "Muhammad Sajjad" <<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>> wrote:<br type="attribution"></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><span class="">
<div dir="ltr">
<div>
<div>Thank you professor L.Marks<br>
</div>
I followed your first two points and ran calculation. I did not fix the center of slab but relax the whole structure and the minimized forces are
<br>
:FOR001: 1.ATOM 60.004776 -0.000002 -0.000003 60.004776 total forces<br>
:FOR002: 2.ATOM 33.431081 -0.000003 0.000003 33.431081 total forces<br>
:FOR003: 3.ATOM 33.431078 0.000003 -0.000003 33.431078 total forces<br>
:FOR004: 4.ATOM 60.004776 0.000003 0.000003 60.004776 total forces<br>
:FOR005: 5.ATOM 33.434049 0.000002 0.000001 -33.434049 total forces<br>
:FOR006: 6.ATOM 60.056705 0.000001 -0.000001 -60.056705 total forces<br>
:FOR007: 7.ATOM 60.056708 -0.000001 0.000000 -60.056708 total forces<br>
:FOR008: 8.ATOM 33.434051 -0.000002 -0.000001 -33.434051 total forces<br>
:FOR009: 9.ATOM 32.291125 0.000000 0.000000 -32.291125 total forces<br>
:FOR010: 10.ATOM 32.291121 0.000000 0.000000 -32.291121 total forces<br>
:FOR011: 11.ATOM 32.312836 0.000000 0.000000 32.312836 total forces<br>
:FOR012: 12.ATOM 32.312836 0.000000 0.000000 32.312836 total forces<br>
<br>
</div>
Is this calculation reliable? <br>
</div>
</span><div class="gmail_extra"><br>
<div class="gmail_quote"><span class="">On Sun, Jul 12, 2015 at 4:33 PM, Laurence Marks <span dir="ltr">
<<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
</span><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">A few points:
<div><br>
</div>
<div>a) Your Si-H distance is too small, it should be about 1.45 Angstroms and you have 1.0 Angstroms. With a better value most of your problems will probably go away.</div>
<div><br>
</div>
<div>b) To do a surface calculation you must use the DFT equilibrium lattice parameters, not the bulk ones. If you do not the results will be wrong.</div>
<div><br>
</div>
<div>c) For a surface calculation you need the distance between the two surfaces across the vacuum gap to be equal to or smaller than the distance between the two surfaces across the crystal. I personally prefer to make the bulk material twice as wide as the
vacuum gap, so the atomic relaxations at the center of the crystal are as small as possible. (Some people will fix the center of the slab, but I think that is bad physics.) Your bulk crystal is way too small.</div>
</div>
<div class="gmail_extra">
<div>
<div><br>
<div class="gmail_quote">On Sun, Jul 12, 2015 at 7:27 AM, Muhammad Sajjad <span dir="ltr">
<<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">
<div>
<div>Dear All<br>
</div>
I am performing structural relaxation for Si (100) with H at its top and bottom (structure is attached, vacuum is 12 A). I have inspect the mailing list in detail (like
<a href="http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf" target="_blank">
http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf</a> AND <a href="http://www.mail-archive.com/search?q=core+leakage&l=wien%40zeus.theochem.tuwien.ac.at" target="_blank">
http://www.mail-archive.com/search?q=core+leakage&l=wien%40zeus.theochem.tuwien.ac.at</a>) and have resolved the issue by selecting SE -12, but the calculation hang out after LAPW0. Inspection of lapw1_1.error message is "Error in LAPW1". Please suggest me
the possible solution.<br>
<br>
</div>
<div>One more thing I found in the list "
<pre>If
you have core leakage, inspect in case.outputst whether you can take
some high-lying core states as valence states instead</pre>
"<br>
</div>
<div>Is it possible to make it manually with same SE ? or simple done by lowering down SE as I did?<br>
<br>
</div>
<div>Many thanks <br>
<br>
</div>
</div>
</div>
</blockquote>
</div>
<br>
<br clear="all">
<div><br>
</div>
</div>
</div>
<span><font color="#888888">-- <br>
<div>
<div dir="ltr">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>
<div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">
MURI4D.numis.northwestern.edu</a><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</div>
</div>
</div>
</font></span></div>
<br></div></div><span class="">
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<br>
<br clear="all">
<br>
-- <br>
<div>
<div dir="ltr">
<div>Kind Regards</div>
<div>Muhammad Sajjad </div>
<div>Post Doctoral Fellow</div>
<div>KAUST, KSA.</div>
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<br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
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