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<div class="moz-cite-prefix">run_lapw and runsp_lapw are different
script files. Are both your runs with "runsp_lapw" with a
case.in1c file?<br>
<br>
When you grep the script file, do you also see the following
differences? Notice that there is no "set complex" in 11.1, so
that it is always "normal" unless you manually change it in the
script file.<br>
<br>
Wien2k 11.1<br>
<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/WIEN2k11.1$">username@computername:~/WIEN2k11.1$</a> grep complex runsp_lapw<br>
unset complex #set -> complex calculation<br>
<br>
Wien2k 12.1<br>
<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/WIEN2k12.1$">username@computername:~/WIEN2k12.1$</a> grep complex runsp_lapw<br>
set complex<br>
set complex2<br>
#unset complex #set -> complex calculation<br>
set complex2 = c<br>
#---> complex<br>
set complex = c<br>
set complex2 = c<br>
testinput $file.in1$complex error_input<br>
if (! -e $file.in1${complex}_orig ) cp $file.in1${complex}
$file.in1${complex}_orig<br>
if($status == 0 ) cp $file.in1${complex}new
$file.in1${complex}<br>
if ( -e $file.in1${complex}_orig ) mv $file.in1${complex}_orig
$file.in1${complex}<br>
if($status == 0 ) cp $file.in1${complex}new
$file.in1${complex}<br>
testinput $file.in2$complex2 error_input<br>
testinput $file.indm$complex2 error_input<br>
testinput $file.in1${complex}s lcore<br>
testinput $file.in2${complex2}s error_input<br>
testinput $file.in2$complex2 error_input<br>
<br>
On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:<br>
</div>
<blockquote
cite="mid:1A9F0F275F0DE54BA1FBF55D068937C72D562E48@ECS-EXG-P-MB05.win.lanl.gov"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=ISO-8859-1">
<div>
<div>
<div>Hi Gavin, </div>
<div><br>
</div>
<div>>In your step 4, you are using runsp_lapw for a
"complex" calculation. If you look at the script
"runsp_lapw" in 11.1, you should find that it always runs as
a "normal" calculation unless you "manually" change it so
>that it runs as a "complex" calculation. An improvement
was made in 12.1, so that the script "automatically" runs as
a "complex" calculation when it detects the case.in1c file.</div>
</div>
</div>
<div><br>
</div>
<div>I recall I did a quick test with both version 11.1 and
version 12.1 when the latter was available. Here is the log</div>
<div><br>
</div>
<div>Version 12. 1</div>
<div><br>
</div>
<div>
<div>Wed Jul 11 14:37:36 MST 2012> (x) lapw0 -p</div>
<div>Wed Jul 11 14:37:45 MST 2012> (x) lapw1 -up -p -c</div>
<div>Wed Jul 11 14:38:22 MST 2012> (x) lapw1 -dn -p -c</div>
<div>Wed Jul 11 14:39:00 MST 2012> (x) lapw2 -up -p -c</div>
<div>Wed Jul 11 14:39:04 MST 2012> (x) sumpara -up -d</div>
<div>Wed Jul 11 14:39:04 MST 2012> (x) lapw2 -dn -p -c</div>
<div>Wed Jul 11 14:39:08 MST 2012> (x) sumpara -dn -d</div>
<div>Wed Jul 11 14:39:09 MST 2012> (x) lcore -up</div>
<div>Wed Jul 11 14:39:09 MST 2012> (x) lcore -dn</div>
<div>Wed Jul 11 14:39:09 MST 2012> (x) mixer</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Version 11.1</div>
<div><br>
</div>
<div>
<div>Wed Jul 11 14:41:22 MST 2012> (x) lapw0 -p</div>
<div>Wed Jul 11 14:41:31 MST 2012> (x) lapw1 -c -up -p</div>
<div>Wed Jul 11 14:42:10 MST 2012> (x) lapw1 -c -dn -p</div>
<div>Wed Jul 11 14:42:49 MST 2012> (x) lapw2 -c -up -p</div>
<div>Wed Jul 11 14:42:57 MST 2012> (x) sumpara -up -d</div>
<div>Wed Jul 11 14:42:57 MST 2012> (x) lapw2 -c -dn -p</div>
<div>Wed Jul 11 14:43:05 MST 2012> (x) sumpara -dn -d</div>
<div>Wed Jul 11 14:43:06 MST 2012> (x) lcore -up</div>
<div>Wed Jul 11 14:43:06 MST 2012> (x) lcore -dn</div>
<div>Wed Jul 11 14:43:07 MST 2012> (x) mixer</div>
</div>
<div><br>
</div>
<div>From the log, it seems to me "runsp_lapw" in the version 11.1
was doing the same as that in the version 12.1. [On the other
hand, with "so" option, if we "run_lapw", lapw2 will run
"complex" automatically.]</div>
<div>I appreciate if you can clarify this issue. </div>
<div><br>
</div>
<div><br>
</div>
<div>Thanks, </div>
<div><br>
</div>
<div>Jianxin</div>
<div><br>
</div>
</blockquote>
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