<div dir="ltr">Dear <a class="" href="https://plus.google.com/u/0/115978139881852385108?prsrc=4" target="_blank" style="text-decoration:none;font-family:'normal arial',sans-serif;font-size:16px;line-height:20px">Laurence Marks</a><div>Thanks for your reply, Sir, actually we did mBJ+U calculations for parent compound. We got the convergence. Then we produce the vacancies in the parent compound, for that when we run the mBJ+U we get this problem i.e. the energy is not converged. </div><div>So this is the only worry that why our calculations is not converging. Firstly we give 60 cycles, then 80, but this also didn't solve our problem i.e. we didnt got the convergence.</div><div><br></div><div><br></div><div><div><b><font color="#0000ff">Note:</font></b> By <b><font color="#ff0000">grep :DIS *.scf</font></b> we get 0.21815 0.21815 0.21815 ..........20 times</div><div>and by <font color="#ff0000"><b>grep :ENE *.scf</b></font> we get 0.5014 0.5014 .............................20 times</div></div><div><br></div><div>with best regard</div><div>Azam</div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Mar 8, 2016 at 6:31 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"><div dir="ltr">Please run the command below and post the result; it will provide some information about what is going on (although it may not answer everything). You can either run it in a linux shell (under bash) or paste it to a file (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod a+x file" then just do "Check" (or whatever name you used).<div><br></div><div><div>tail -n 100000 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS -e :ENE -e :CHARG -e PRATT \</div><div>-e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \</div><div>grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \</div><div>tail -n 50</div></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote"><span class="">On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam <span dir="ltr"><<a href="mailto:sikander.physicst@gmail.com" target="_blank">sikander.physicst@gmail.com</a>></span> wrote:<br></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><span class="">
<p dir="ltr">Dear Gavin abin <br>
Thanks Sir for the reply, but I ran it for 60 cycle two times with commands <br>
runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60<br>
Regards <br>
Sikander </p>
</span><div class="gmail_quote"><span class="">On 8 Mar 2016 14:36, "Gavin Abo" <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>> wrote:<br type="attribution">
</span><div><div class="h5"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
How many cycles did the calculation run for and what did you set for the maximum number of iterations (i.e., the number that you set for the -i option)?<br>
<br>
If you did not use the -i option, just<br>
<br>
run_lapw or runsp_lapw<br>
<br>
The program will run up to 40 cycles by default.<br>
<br>
It is common for a mBJ calculation to not be able to reach converge within 40 cycles [1-3], which is why it suggests during the running of init_mbj that you increase the maximum number of interactions. The example the init_mbj script gives is to set -i to
80:<br>
<br>
run_lapw -i 80 (or runsp_lapw -i 80)<br>
<br>
[1] <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html" rel="noreferrer" target="_blank">
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html</a><br>
[2] <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html" rel="noreferrer" target="_blank">
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html</a><br>
[3] <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html" rel="noreferrer" target="_blank">
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html</a><br>
<br>
On 3/8/2016 3:51 AM, sikander Azam wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
Dear all<br>
I am doing calculations using mBJ plus U, but when the calculations complete, I get that energy is not converged. But when I check the SCF file I get a constant value of 0.52341000 for energy convergence and 0.345680000 values for charge convergence.<br>
So I don't understand on the logic. please help me that what should I do. Should I continue with these calculations and find the properties or some one will give me some suggestions.<br>
Thanks in advance.<br>
Regards<br>
Azam<br>
<br>
</blockquote>
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