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Thu Jan 31 20:04:40 CET 2013


I appreciate if you can clarify this issue.


Thanks,

Jianxin


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<div>Gavin,&nbsp;</div>
<div><br>
</div>
<div>I'm quite sure I ran both versions with &quot;runsp_lapw&quot; with a =
case.in1c file.</div>
<div>Your simple grep does not necessarily indicate version 11.1 does not a=
utomatically run &quot;complex&quot;.</div>
<div>Do you want me send you a case with *.in1c so that you can test on you=
r machine?&nbsp;</div>
<div><br>
</div>
<div>It is surprising that &quot;runsp_lapw&quot; now becomes so messy in v=
ersion 12.1&nbsp;</div>
<div><br>
</div>
<div>Thanks,&nbsp;</div>
<div><br>
</div>
<div>Jianxin</div>
<div><span class=3D"Apple-style-span" style=3D"font-family: Helvetica; font=
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<span id=3D"OLK_SRC_BODY_SECTION">
<div style=3D"font-family:Calibri; font-size:11pt; text-align:left; color:b=
lack; BORDER-BOTTOM: medium none; BORDER-LEFT: medium none; PADDING-BOTTOM:=
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<span style=3D"font-weight:bold">From: </span>Gavin Abo &lt;<a href=3D"mail=
to:gsabo at crimson.ua.edu">gsabo at crimson.ua.edu</a>&gt;<br>
<span style=3D"font-weight:bold">Reply-To: </span>A Mailing list for WIEN2k=
 users &lt;<a href=3D"mailto:wien at zeus.theochem.tuwien.ac.at">wien at zeus.the=
ochem.tuwien.ac.at</a>&gt;<br>
<span style=3D"font-weight:bold">Date: </span>Mon, 11 Feb 2013 15:23:08 -07=
00<br>
<span style=3D"font-weight:bold">To: </span>A Mailing list for WIEN2k users=
 &lt;<a href=3D"mailto:wien at zeus.theochem.tuwien.ac.at">wien at zeus.theochem.=
tuwien.ac.at</a>&gt;<br>
<span style=3D"font-weight:bold">Subject: </span>Re: [Wien] Questions regar=
ding xspec and optic<br>
</div>
<div><br>
</div>
<blockquote id=3D"MAC_OUTLOOK_ATTRIBUTION_BLOCKQUOTE" style=3D"BORDER-LEFT:=
 #b5c4df 5 solid; PADDING:0 0 0 5; MARGIN:0 0 0 5;">
<div>
<div text=3D"#000000" bgcolor=3D"#FFFFFF">
<div class=3D"moz-cite-prefix">run_lapw and runsp_lapw are different script=
 files.&nbsp; Are both your runs with &quot;runsp_lapw&quot; with a case.in=
1c file?<br>
<br>
When you grep the script file, do you also see the following differences?&n=
bsp; Notice that there is no &quot;set complex&quot; in 11.1, so that it is=
 always &quot;normal&quot; unless you manually change it in the script file=
.<br>
<br>
Wien2k 11.1<br>
<br>
<a class=3D"moz-txt-link-abbreviated" href=3D"mailto:username at computername:=
~/WIEN2k11.1$">username at computername:~/WIEN2k11.1$</a> grep complex runsp_l=
apw<br>
unset complex&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; #set -&gt; complex calcu=
lation<br>
<br>
Wien2k 12.1<br>
<br>
<a class=3D"moz-txt-link-abbreviated" href=3D"mailto:username at computername:=
~/WIEN2k12.1$">username at computername:~/WIEN2k12.1$</a> grep complex runsp_l=
apw<br>
set complex<br>
set complex2<br>
#unset complex&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; #set -&gt; complex calc=
ulation<br>
&nbsp;&nbsp;&nbsp; set complex2 =3D c<br>
#---&gt; complex<br>
&nbsp;&nbsp; set complex =3D c<br>
&nbsp;&nbsp; set complex2 =3D c<br>
testinput&nbsp;&nbsp;&nbsp; $file.in1$complex error_input<br>
&nbsp;&nbsp;&nbsp; if (! -e $file.in1${complex}_orig ) cp $file.in1${comple=
x} $file.in1${complex}_orig<br>
&nbsp;&nbsp;&nbsp; if($status =3D=3D 0 ) cp $file.in1${complex}new $file.in=
1${complex}<br>
&nbsp;&nbsp;&nbsp; if ( -e $file.in1${complex}_orig ) mv $file.in1${complex=
}_orig $file.in1${complex}<br>
&nbsp;&nbsp;&nbsp; if($status =3D=3D 0 ) cp $file.in1${complex}new $file.in=
1${complex}<br>
testinput&nbsp;&nbsp;&nbsp; $file.in2$complex2 error_input<br>
testinput&nbsp;&nbsp;&nbsp; $file.indm$complex2 error_input<br>
testinput&nbsp;&nbsp;&nbsp; $file.in1${complex}s lcore<br>
testinput&nbsp;&nbsp;&nbsp; $file.in2${complex2}s error_input<br>
testinput&nbsp;&nbsp;&nbsp; $file.in2$complex2 error_input<br>
<br>
On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:<br>
</div>
<blockquote cite=3D"mid:1A9F0F275F0DE54BA1FBF55D068937C72D562E48 at ECS-EXG-P-=
MB05.win.lanl.gov" type=3D"cite">
<div>
<div>
<div>Hi Gavin,&nbsp;</div>
<div><br>
</div>
<div>&gt;In your step 4, you are using runsp_lapw for a &quot;complex&quot;=
 calculation.&nbsp; If you look at the script &quot;runsp_lapw&quot; in 11.=
1, you should find that it always runs as a &quot;normal&quot; calculation =
unless you &quot;manually&quot; change it so &gt;that it runs as a &quot;co=
mplex&quot; calculation.&nbsp;
 An improvement was made in 12.1, so that the script &quot;automatically&qu=
ot; runs as a &quot;complex&quot; 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 wh=
en 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&gt; (x) lapw0 -p</div>
<div>Wed Jul 11 14:37:45 MST 2012&gt; (x) lapw1 -up -p -c</div>
<div>Wed Jul 11 14:38:22 MST 2012&gt; (x) lapw1 -dn -p -c</div>
<div>Wed Jul 11 14:39:00 MST 2012&gt; (x) lapw2 -up -p -c</div>
<div>Wed Jul 11 14:39:04 MST 2012&gt; (x) sumpara -up -d</div>
<div>Wed Jul 11 14:39:04 MST 2012&gt; (x) lapw2 -dn -p -c</div>
<div>Wed Jul 11 14:39:08 MST 2012&gt; (x) sumpara -dn -d</div>
<div>Wed Jul 11 14:39:09 MST 2012&gt; (x) lcore -up</div>
<div>Wed Jul 11 14:39:09 MST 2012&gt; (x) lcore -dn</div>
<div>Wed Jul 11 14:39:09 MST 2012&gt; (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&gt; (x) lapw0 -p</div>
<div>Wed Jul 11 14:41:31 MST 2012&gt; (x) lapw1 -c -up -p</div>
<div>Wed Jul 11 14:42:10 MST 2012&gt; (x) lapw1 -c -dn -p</div>
<div>Wed Jul 11 14:42:49 MST 2012&gt; (x) lapw2 -c -up -p</div>
<div>Wed Jul 11 14:42:57 MST 2012&gt; (x) sumpara -up -d</div>
<div>Wed Jul 11 14:42:57 MST 2012&gt; (x) lapw2 -c -dn -p</div>
<div>Wed Jul 11 14:43:05 MST 2012&gt; (x) sumpara -dn -d</div>
<div>Wed Jul 11 14:43:06 MST 2012&gt; (x) lcore -up</div>
<div>Wed Jul 11 14:43:06 MST 2012&gt; (x) lcore -dn</div>
<div>Wed Jul 11 14:43:07 MST 2012&gt; (x) mixer</div>
</div>
<div><br>
</div>
<div>From the log, it seems to me &quot;runsp_lapw&quot; in the version 11.=
1 was doing the same as that in the version 12.1. [On the other hand, with =
&quot;so&quot; option, if we &quot;run_lapw&quot;, lapw2 will run &quot;com=
plex&quot; automatically.]</div>
<div>I appreciate if you can clarify this issue.&nbsp;</div>
<div><br>
</div>
<div><br>
</div>
<div>Thanks,&nbsp;</div>
<div><br>
</div>
<div>Jianxin</div>
<div><br>
</div>
</blockquote>
<br>
</div>
</div>
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