<div dir="ltr"><div><div><div><div>Yes, agreed!!!<br><br></div>Then how to increase the k-points for optic program through job script?<br></div>Because in job file we can mention only "x kgen" but then what about the number that we need to define?<br><br></div>Sincerely<br></div>Bhamu<br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(0,0,0)"><br>------------------------------------------------<br>Dr. K. C. Bhamu<br>(UGC-Dr. D. S. Kothari Postdoc Fellow)<br>Department of Physics<br>Goa University, Goa-403 206<br>India<br>Mob. No. +91-9975238952</span></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Sun, Apr 24, 2016 at 1:21 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">?<div><br></div><div>init_lapw will recreate the initial density, so you would have to converge again!</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Apr 23, 2016 at 2:12 PM, Dr. K. C. Bhamu <span dir="ltr"><<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@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>
<div>
<div>I think I got my answer my self.<br>
</div>
I should run init_lapw and then increase the k-points and then re-run init_lapw if one has to reduce the k-points.<br>
</div>
<br>
<br>
</div>
regards<br>
</div>
Bhamu<br>
<br>
<br>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div class="gmail_extra">
<div class="gmail_quote">On Sat, Apr 23, 2016 at 1:13 PM, Dr. K. C. Bhamu <span dir="ltr">
<<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@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 dir="ltr">
<div>
<div>Dear Wien2k experts<br>
<br>
</div>
I want to increase k points for optic program. <br>
</div>
<div dir="ltr">None program run on terminal. So,I run each program via script.<br>
</div>
<div>Everything is fine.<br>
</div>
<div>Now I want to increase number of k-points for optical properties so please suggest me how to run "x kgen" through script (SGE) so that I can increas the k-points.<br>
</div>
<div>I ran simply "x kgen" through sciprt but is not working:<br>
<br>
<br>
forrtl: severe (24): end-of-file during read, unit -4, file /proc/32169/fd/0<br>
Image PC Routine Line Source<br>
kgen 00000000004200F9 Unknown Unknown Unknown<br>
kgen 0000000000403D72 MAIN__ 228 main.f<br>
kgen 0000000000403316 Unknown Unknown Unknown<br>
libc.so.6 000000365BA1ECDD Unknown Unknown Unknown<br>
kgen <br>
<br>
</div>
<div>Please suggest me how to increase k-points through script.<br>
<br>
</div>
<div>Sincerely<span><font color="#888888"><br>
</font></span></div>
<span><font color="#888888">
<div>Bhamu</div>
<div>
<div>
<div>
<div>
<div>
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</font></span></div>
</blockquote>
</div>
<br><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div><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>
</font></span></div>
<br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br></blockquote></div><br></div>