<div dir="ltr">Maybe try running as (after changing to MSR1a)<div><br></div><div>runsp_lapw -p -cc 0.0001 -ec 0.0001 -NI</div><div><br></div><div>If that still stops, send me (private email) the :log file, case.dayfile and case.scf .</div><div><br></div><div>N.B., for a force of 1mRyd/au the positions of the atoms will be accurate to about 0.1 au (rough number as an overestimate), in other words the error in the energy is about 1e-4 Ryd.which is small. This is also an overestimate. Unless you want to calculate phonons there is not a lot of meaning to converging the forces to much better than 1mRyd/au -- nothing changes except for the number of electrons you have burned up.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Nov 20, 2014 at 3:19 PM, Hu, Wenhao <span dir="ltr"><<a href="mailto:wenhao-hu@uiowa.edu" target="_blank">wenhao-hu@uiowa.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div style="direction:ltr;font-family:Tahoma;color:#000000;font-size:10pt">
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.600000381469727px;background-color:rgb(255,255,255)">Hi, Prof. Laurence:</pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.600000381469727px;background-color:rgb(255,255,255)"><br></pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.600000381469727px;background-color:rgb(255,255,255)">The version I'm using is wien14. So it should not be this issue. Do you think which file may give your more information to locate the problem? BTW, the case I'm looking at is a 2x2x2 3c Silicon Carbide supercell with a substitutional nickel in the center. The replaced atom is carbon.</pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.600000381469727px;background-color:rgb(255,255,255)"><br></pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.600000381469727px;background-color:rgb(255,255,255)">I really appreciate your help,</pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.600000381469727px;background-color:rgb(255,255,255)">Wenhao </pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.600000381469727px;background-color:rgb(255,255,255)"><br></pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.600000381469727px;background-color:rgb(255,255,255)">----------------------------------------------------------------------</pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.600000381469727px;background-color:rgb(255,255,255)">Which version are you using? In earlier versions is was possible that MSR1a
stopped prematurely if the energy appeared converged, but I believe that
was cured. Otherwise I do not have enough information to comment.</pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.600000381469727px;background-color:rgb(255,255,255)">On Thu, Nov 20, 2014 at 2:44 PM, Hu, Wenhao <<a href="mailto:wenhao...@uiowa.edu" target="_blank">wenhao...@uiowa.edu</a>> wrote:
> Hi, Prof. Laurence:
>
> Actually I did have set the first line of inM file to 0.01 mRy/a.u.. And
> this problem still shows up, is there any other possible mistakes I made?
> Or is there a method to ignore the stopping criterion in runsp_lapw? Then,
> I can decide when to stop by myself maybe.
>
> Best,
> Wenhao
>
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a>
Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a>
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
</pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.600000381469727px;background-color:rgb(255,255,255)">_______________________________________________
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><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>
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