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<div class="moz-cite-prefix">Ok, it looks like -so always runs as
complex with runsp_lapw, but it could affect a complex runsp_lapw
calculation without -so. <br>
<br>
On 2/11/2013 3:39 PM, Zhu, Jianxin wrote:<br>
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<div>Gavin, </div>
<div><br>
</div>
<div>I'm quite sure I ran both versions with "runsp_lapw" with
a case.in1c file.</div>
<div>Your simple grep does not necessarily indicate version
11.1 does not automatically run "complex".</div>
<div>Do you want me send you a case with *.in1c so that you
can test on your machine? </div>
<div><br>
</div>
<div>It is surprising that "runsp_lapw" now becomes so messy
in version 12.1 </div>
<div><br>
</div>
<div>Thanks, </div>
<div><br>
</div>
<div>Jianxin</div>
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<span style="font-weight:bold">From: </span>Gavin Abo <<a
moz-do-not-send="true" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>><br>
<span style="font-weight:bold">Reply-To: </span>A Mailing
list for WIEN2k users <<a moz-do-not-send="true"
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Date: </span>Mon, 11 Feb 2013
15:23:08 -0700<br>
<span style="font-weight:bold">To: </span>A Mailing list for
WIEN2k users <<a moz-do-not-send="true"
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Subject: </span>Re: [Wien]
Questions regarding xspec and optic<br>
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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 moz-do-not-send="true"
class="moz-txt-link-abbreviated"
href="mailto:username@computername:%7E/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 moz-do-not-send="true"
class="moz-txt-link-abbreviated"
href="mailto:username@computername:%7E/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>
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cite="mid:1A9F0F275F0DE54BA1FBF55D068937C72D562E48@ECS-EXG-P-MB05.win.lanl.gov"
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<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>
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