<div dir="ltr">Short of logging in to your computer myself I cannot do anything. You probably pasted it in wrong, you need to investigate what you did wrong.</div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Mar 9, 2016 at 7:53 AM, sikander Azam <span dir="ltr"><<a href="mailto:sikander.physicst@gmail.com" target="_blank">sikander.physicst@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p dir="ltr">Dear laurence Marks<br>
I am extremely sorry, this commands doesn't work with me. Please could you make it easy for me.
<br>
Regards <br>
Sikander </p>
<div class="gmail_quote">On 8 Mar 2016 15:36, "Laurence Marks" <<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>> wrote:<br type="attribution">
<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>
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<div><br>
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<div class="gmail_extra"><br>
<div class="gmail_quote">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>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<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>
<div class="gmail_quote">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">
<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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<div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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