<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">I'm not very familiar with batch
systems. However, it seems like run_lapw works, because it is on
the current node with wien2k. The sbatch probably tries to
execute run_lapw on another node where wien2k does not exist.<br>
<br>
There are some differences in lapw2para_lapw between wien2k 11.1
and 12.1. One of the differences is that 12.1 uses /tmp whereas
11.1 uses the current directory. This might lead to problems
(with run_lapw -p) if /tmp does not exist or if it does not have
read/write permissions (on each node).<br>
<br>
However, without a descriptive error message, one can only guess
at what might be wrong.<br>
<br>
The difference in color between lapw2para and lapw2para_lapw is
normal, since your terminal is distinguishing between the link and
script file, respectively.<br>
<br>
On 9/4/2012 11:28 AM, Yunguo Li wrote:<br>
</div>
<blockquote cite="mid:7B88A657-2AAD-45A7-88B6-83350790B9BA@kth.se"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=ISO-8859-1">
I compiled the wien2k_12.1 in the previous wien2k.11.1 directory.
So the lapw2para and lapw2para_lapw still exist. But it's
different from the others because I can see from the colors of the
names in terminal. And it doesn't work. I have tried run_lapw in
example TiC directory, and it works, while I submitted with sbatch
it got error.
<div><br>
<div>
<div>
<div>
<div>On Sep 4, 2012, at 6:40 PM, Gavin Abo wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">Do the lapw2para and
lapw2para_lapw files exist in $WIENROOT?<br>
<br>
On 9/4/2012 9:05 AM, Yunguo Li wrote:<br>
</div>
<blockquote
cite="mid:EB2978FD-0B7D-4A57-9FC2-BCAD0172E191@kth.se"
type="cite">Yes, the $WIENROOT is properly set in
.bashrc.
<div><br>
<div>
<div>On Sep 4, 2012, at 4:59 PM, Gavin Abo
wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">After
extracting and expanding Wien2k, are the
scripts in<br>
<br>
cd $WIENROOT<br>
<br>
If $WIENROOT is not set to the location of
Wien2k 12.1, then the path in your .bashrc
may need to be changed to its location.<br>
<br>
On 9/4/2012 8:33 AM, Yunguo Li wrote:<br>
</div>
<blockquote
cite="mid:425C019F-77DB-4692-81E5-4B4BD78B695F@kth.se"
type="cite">Dear Gavin,
<div>I have downloaded wien2k_12.1. After
compilation, I found the *para (like
lapw2para) scripts can not be found.
They can not generated. Do you know the
reason for my problem?</div>
<div>Thanks.</div>
<div>LI<br>
<div>
<div>On Aug 31, 2012, at 6:48 PM,
Gavin Abo wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div bgcolor="#FFFFFF"
text="#000000">
<div class="moz-cite-prefix">According
to the update list (<a
moz-do-not-send="true"
class="moz-txt-link-freetext"
href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a>),
there are weight-errors for
spin-polarization in SRC_qtl of
Wien2k 11.1. This was fixed in
12.1. Maybe this is the cause
of the error.<br>
<br>
On 8/31/2012 7:24 AM, Yunguo Li
wrote:<br>
</div>
<blockquote
cite="mid:58C1EAFD-6B92-4AD0-8B9D-D8F9F795B6B9@kth.se"
type="cite">Dear Wien2k users
and experts,
<div><br>
</div>
<div>I am using wien2k_11.1, to
calculate DOS and XAS, Now I
have finished spin polarized
scf calculation. My system is
GaN with 32 atoms in a
supercell.</div>
<div><br>
</div>
<div>I have a problem when
plotting DOS.</div>
<div>I can calculate partial
charges by command: x lapw2
-qtl -c -up, and edit the
case.int. </div>
<div><span style="color: rgb(0,
0, 0); font-family:
Helvetica, Arial,
sans-serif; font-size:
medium; font-style: normal;
font-variant: normal;
font-weight: normal;
letter-spacing: normal;
line-height: normal;
orphans: 2; text-align:
-webkit-auto; text-indent:
0px; text-transform: none;
white-space: normal; widows:
2; word-spacing: 0px;
-webkit-text-size-adjust:
auto;
-webkit-text-stroke-width:
0px; background-color:
rgb(224, 224, 224); display:
inline !important; float:
none; ">Header from
GaNCu.qtlup:</span><br
style="color: rgb(0, 0, 0);
font-family: Helvetica,
Arial, sans-serif;
font-size: medium;
font-style: normal;
font-variant: normal;
font-weight: normal;
letter-spacing: normal;
line-height: normal;
orphans: 2; text-align:
-webkit-auto; text-indent:
0px; text-transform: none;
white-space: normal; widows:
2; word-spacing: 0px;
-webkit-text-size-adjust:
auto;
-webkit-text-stroke-width:
0px; background-color:
rgb(224, 224, 224); ">
<pre style="font-family: Courier, fixed; color: rgb(0, 0, 0); font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(224, 224, 224); position: static; z-index: auto; "> ATOM COLUMN
ATOM Ga1: 1 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
ATOM Ga2: 2 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </pre>
<div>…</div>
</div>
<div>… </div>
<div>
<pre style="font-family: Courier, fixed; color: rgb(0, 0, 0); font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(224, 224, 224); ">ATOM Ga31: 31 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
ATOM N: 32 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
</pre>
</div>
<div><br>
</div>
<div>
<div>Title</div>
<div> -0.50 0.002 1.500 0.003
# EMIN, DE, EMAX,
Gauss-broadening(>;de)</div>
<div> 1 N 0.000
# NUMBER OF DOS-CASES
specified below, G/L/B
broadening (Ry)</div>
<div> 0 1 total
# atom, case=column in
qtl-header, label</div>
<div>para </div>
</div>
<div><br>
</div>
<div>Then I invoke the command x
tetra -up in w2web, error
comes:</div>
<div>
<pre style="font-family: Courier, fixed; color: rgb(0, 0, 0); font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(240, 240, 240); ">forrtl: severe (64): input conversion error, unit 4, file /home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
Image PC Routine Line Source
libintlc.so.5 00002B7C033F2B1D Unknown Unknown Unknown
libintlc.so.5 00002B7C033F1625 Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02CE9BEC Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02C57B2F Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02C57291 Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02C94C81 Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02C91E01 Unknown Unknown Unknown
tetra 0000000000405360 MAIN__ 225 tetra.f
tetra 0000000000401AAC Unknown Unknown Unknown
libc.so.6 0000003AA8A1D994 Unknown Unknown Unknown
tetra 00000000004019B9 Unknown Unknown Unknown
0.009u 0.009s 0:00.86 0.0% 0+0k 0+0io 0pf+0w
error: command /home/x_yunli/wien2k/tetra uptetra.def failed
</pre>
</div>
<div>Then I tried invoking
command x tetra -up -c from
terminal, and the same error
appears too. </div>
<div>I am a new user of wien2k,
and I can not find the reason.
Could anyone find the reason
through the error
information? </div>
<div>best regards,</div>
<div>L</div>
</blockquote>
</div>
</blockquote>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Wien mailing list
<a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a moz-do-not-send="true" class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
</blockquote>
<br>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a moz-do-not-send="true"
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a moz-do-not-send="true"
class="moz-txt-link-freetext"
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</blockquote>
</div>
<br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Wien mailing list
<a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a moz-do-not-send="true" class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
</blockquote>
<br>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a moz-do-not-send="true"
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</blockquote>
</div>
<br>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
</blockquote>
<br>
</body>
</html>