<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><span class="Apple-style-span">Fabien, and </span><span class="Apple-style-span" style="font-family: 'Default Sans Serif', Verdana, Arial, Helvetica, sans-serif; font-size: small; ">Gavin, </span><span class="Apple-style-span">I agree with your point concerning the redklist</span>. But, we can shift the x kgen -hf and its corresponded "cp" lines to the end of the file as follows, cannot we? <div><span class="Apple-style-span"><br></span></div><div><span class="Apple-style-span"><span class="Apple-style-span" style="font-family: 'Default Sans Serif', Verdana, Arial, Helvetica, sans-serif; font-size: medium; "><div>---------------------simplified run_kgenhf_lapw-------------- </div><div><div><div>...</div><div>x kgen -fez</div><div>mv $file.klist $file.klist_fbz</div><div>mv $file.kgen
$file.kgen_fbz</div><div><br></div></div></div></span></span><span class="Apple-style-span" style="font-family: 'Default Sans Serif', Verdana, Arial, Helvetica, sans-serif; font-size: medium; ">if ( $redklist == 'redklist' ) then</span><span class="Apple-style-span"><span class="Apple-style-span" style="font-family: 'Default Sans Serif', Verdana, Arial, Helvetica, sans-serif; font-size: medium; "><div><div><div> echo " Choose a reduced k-mesh which is a subset of the original one."</div><div> sleep 1</div><div> x kgen -fbz</div><div> mv $file.klist $file.klist_rfbz</div><div>endif</div><div><br></div></div></div></span></span><span class="Apple-style-span" style="font-family: 'Default Sans Serif', Verdana, Arial, Helvetica, sans-serif; font-size: medium; "><div><div>x kgen -hf</div><div>cp $file.klist $file.klist_ibz</div><div>cp $file.kgen $file.kgen_ibz</div></div></span><span class="Apple-style-span" style="font-family:
'Default Sans Serif', Verdana, Arial, Helvetica, sans-serif; font-size: medium; ">---------------------end-----------------------</span><span class="Apple-style-span"><span class="Apple-style-span" style="font-family: 'Default Sans Serif', Verdana, Arial, Helvetica, sans-serif; font-size: medium; "><div><br></div></span></span></div><div><span class="Apple-style-span"><br>--- On <b>Sat, 3/16/13, f.tran@pci.uzh.ch <i><f.tran@pci.uzh.ch></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: f.tran@pci.uzh.ch <f.tran@pci.uzh.ch><br>Subject: Re: [Wien] x kgen -hf <<<br>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br>Date: Saturday, March 16, 2013, 9:51 AM<br><br><div id="yiv451342191"><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2">Yes, the two cp are needed if redklist part is executed.<br><br><font
color="#990099">-----wien-bounces@zeus.theochem.tuwien.ac.at wrote: -----</font><div style="padding-left:5px;"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px;">To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>From: Gavin Abo <br>Sent by: wien-bounces@zeus.theochem.tuwien.ac.at<br>Date: 03/16/2013 04:22PM<br>Subject: Re: [Wien] x kgen -hf <<<br><br><p>I think you shouldn't change it. It looks like the redklist (if statement) needs the two cp lines such that it cannot be simplified.</p>
<div class="yiv451342191gmail_quote">On Mar 16, 2013 8:17 AM, "Saeid Jalali" <<a rel="nofollow" ymailto="mailto:s_jalali_a@yahoo.com" target="_blank" href="/mc/compose?to=s_jalali_a@yahoo.com">s_jalali_a@yahoo.com</a>> wrote:<br><blockquote class="yiv451342191gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font:inherit;" valign="top"><div>So in this case, can the run_kgenhf_lapw script a little bit simplifies as follows?</div><div><br></div><div>---------original run_kgenhf_lapw-----------</div>
<div>...</div><div><div>x kgen -hf</div><div>mv $file.klist $file.klist_ibz</div><div>mv $file.kgen $file.kgen_ibz</div><div><br></div><div>x kgen -fbz</div><div>mv $file.klist $file.klist_fbz</div><div>mv $file.kgen $file.kgen_fbz</div>
<div><br></div><div>if ( $redklist == 'redklist' ) then</div><div> echo " Choose a reduced k-mesh which is a subset of the original one."</div><div> sleep 1</div><div> x kgen -fbz</div><div> mv $file.klist $file.klist_rfbz</div>
<div>endif</div><div><br></div><div>cp $file.klist_ibz $file.klist</div><div>cp $file.kgen_ibz $file.kgen</div></div><div>---------------------end------------</div><div><br></div><div>---------------------simplified
run_kgenhf_lapw-------------- </div><div><div><div>...</div><div>x kgen -fbz</div><div>mv $file.klist $file.klist_fbz</div><div>mv $file.kgen $file.kgen_fbz</div><div><br></div><div><div>x kgen -hf</div><div>cp $file.klist $file.klist_ibz</div>
<div>cp $file.kgen $file.kgen_ibz</div></div><div><br></div><div><br></div><div>if ( $redklist == 'redklist' ) then</div><div> echo " Choose a reduced k-mesh which is a subset of the original one."</div>
<div> sleep 1</div><div> x kgen -fbz</div><div> mv $file.klist $file.klist_rfbz</div><div>endif</div><div>---------------------end-----------------------</div></div></div><div><br></div>Two last lines of the script can be removed if we exchange the locations of the x kgen -hf and x kgen -fbz and their associated mv commands. Right?<br>
<br>Sincerely yours,<br>S. Jalali<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of
Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :<a rel="nofollow">+98-0311-793 2435</a><br>Office :<a rel="nofollow">+98-0311-793 4776</a><br>
Fax No. :<a rel="nofollow">+98-0311-793 4800</a><br>E-mail :<a rel="nofollow" ymailto="mailto:sjalali@phys.ui.ac.ir" target="_blank" href="/mc/compose?to=sjalali@phys.ui.ac.ir">sjalali@phys.ui.ac.ir</a><br>
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Homepage :<a rel="nofollow" target="_blank" href="http://sci.ui.ac.ir/%7Esjalali">http://sci.ui.ac.ir/~sjalali</a><br>www :<a rel="nofollow" target="_blank" href="http://www.ui.ac.ir/">http://www.ui.ac.ir</a><br>
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br><br><br>--- On <b>Sat, 3/16/13, <a rel="nofollow" ymailto="mailto:f.tran@pci.uzh.ch" target="_blank" href="/mc/compose?to=f.tran@pci.uzh.ch">f.tran@pci.uzh.ch</a> <i><<a rel="nofollow" ymailto="mailto:f.tran@pci.uzh.ch" target="_blank" href="/mc/compose?to=f.tran@pci.uzh.ch">f.tran@pci.uzh.ch</a>></i></b> wrote:<br>
<blockquote style="border-left:2px solid rgb(16,16,255);margin-left:5px;padding-left:5px;"><br>From: <a rel="nofollow" ymailto="mailto:f.tran@pci.uzh.ch" target="_blank" href="/mc/compose?to=f.tran@pci.uzh.ch">f.tran@pci.uzh.ch</a> <<a rel="nofollow" ymailto="mailto:f.tran@pci.uzh.ch" target="_blank" href="/mc/compose?to=f.tran@pci.uzh.ch">f.tran@pci.uzh.ch</a>><br>
Subject: [Wien] x kgen -hf <<<br>To: "A Mailing list for WIEN2k users"
<<a rel="nofollow" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="/mc/compose?to=wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>Date: Saturday, March 16, 2013, 7:02 AM<br><br><div><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif">-hf only means that in addition case.outputkgenhf is generated. The other files are not changed.<br>
<br>F. Tran<br><br><font color="#990099">-----<a rel="nofollow" ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" href="/mc/compose?to=wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> wrote: -----</font><div style="padding-left:5px;"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px;">
To: A Mailing list for WIEN2k users <<a rel="nofollow" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="/mc/compose?to=wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>From: Saeid Jalali <br>Sent by: <a rel="nofollow" ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" href="/mc/compose?to=wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
Date: 03/16/2013 02:13PM<br>Subject: [Wien] x kgen -hf <<=?=>> x kgen<br><br><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font:inherit;" valign="top"><div>Hi,</div>Are there any differences between x kgen -hf and x kgen? For a (one atomic) fcc case, the generated
case.klist, case.kgen, and case.outputkgen files by x kgen are found to be the same as those generated by x kgen -hf. When do the differences appeared?<br><br>Sincerely yours,<br>S. Jalali<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>
Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :<a rel="nofollow">+98-0311-793 2435</a><br>
Office :<a rel="nofollow">+98-0311-793 4776</a><br>Fax No. :<a rel="nofollow">+98-0311-793 4800</a><br>
E-mail :<a rel="nofollow" target="_blank" href="http://mc/compose?to=sjalali@phys.ui.ac.ir">sjalali@phys.ui.ac.ir</a><br>
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Homepage :<a rel="nofollow" target="_blank" href="http://sci.ui.ac.ir/%7Esjalali">http://sci.ui.ac.ir/~sjalali</a><br>www
:<a rel="nofollow" target="_blank" href="http://www.ui.ac.ir/">http://www.ui.ac.ir</a><br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br></td></tr></tbody></table>
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