<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<div class="moz-cite-prefix">>> Only 'case.symmat1up' was
written. Why?<br>
<br>
Might be because you have "K" in case.inop, and the Wien2k user
guide says "For K, L1, and M1 edges, <b>only</b> case.symmat1up
is written...".<br>
<br>
>> ...why X
Joint in the later step giving error.
<br>
<br>
Might be due to the problem in the joint section of x_lapw in
Wien2k 11.1:<br>
<br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017282.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017282.html</a><br>
<br>
On 2/17/2013 11:50 AM, Peter Blaha wrote:<br>
</div>
<blockquote cite="mid:5121268F.3070002@theochem.tuwien.ac.at"
type="cite">i) when a parallel calculation has a problem, try it
without parallelization.
<br>
In several mails on this list it was documented, that there were
problems with opticpara. Maybe your version has not been
corrected.
<br>
<br>
ii) I'm not sure if XMCD works in parallel. As I said, try it
non-parallel.
<br>
<br>
<br>
<blockquote type="cite">With 2 nodes. Although the
case.vectorsoup_xx files were written, why
<br>
case.vectorsoup file is empty? I can only get the file without
using -p
<br>
tag and 1 node. Why?
<br>
</blockquote>
Because it is a parallel calculation.
<br>
<br>
<blockquote type="cite">
<br>
2). Then I changed case.in2c and ran "runsp_lapw -so -c -s
lapw1 -e
<br>
lcore -p". Edited case.inop like below: (N.B. the crystal has
only 2
<br>
symmetries, Identity and reflection along z, with s.grp - P1)
<br>
------------------------------------------case.inop---------------------------------------------------------
<br>
343 1 number of k-points, first k-point
<br>
-5.0 4.0 120 Emin, Emax for matrix elements, NBvalMAX
<br>
XMCD 1 K
<br>
6 number of choices (columns in *outmat): 2: hex or
tetrag. case
<br>
1 Re xx
<br>
2 Re yy
<br>
3 Re zz
<br>
7 Im xy
<br>
8 Im xz
<br>
9 Im yz
<br>
ON 1 ON/OFF writes MME to unit 4
<br>
1
<br>
---------------------------------------------------------------------------------------------------------------
<br>
<br>
2). The 'case.mat_diagup' was empty before optic calculation.
After
<br>
running "x opticc -up -so -p", 'case.symmatup', 'case.symmat2up'
were
<br>
empty. Only 'case.symmat1up' was written. Why? This is the
reason why X
<br>
Joint in the later step giving error.
<br>
<br>
the input of joint looks like:
<br>
--------------------------------------case.injoint--------------------------------------------------------
<br>
1 234 234 : LOWER,UPPER and (optional) UPPER-VAL
BANDINDEX
<br>
0.0000 0.00100 1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
<br>
eV : output units eV / ryd / cm-1
<br>
4 : SWITCH
<br>
2 : NUMBER OF COLUMNS
<br>
0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL -
switch 6,7 -
<br>
ONLY)
<br>
<br>
SWITCH:
<br>
<br>
0...JOINTDOS FOR EACH BAND COMBINATION
<br>
1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
<br>
2...DOS FOR EACH BAND
<br>
3...DOS AS SUM OVER ALL BANDS
<br>
4...Im(EPSILON)
<br>
5...Im(EPSILON) for each band combination
<br>
6...INTRABAND contributions
<br>
7...INTRABAND contributions including band analysis
<br>
--------------------------------------------------------------------------------------------------------------------
<br>
<br>
So my question is where did I made mistake or skipped some
essential
<br>
step(s). Thank you very much in advance.
<br>
<br>
With Regards,
<br>
Prasenjit Roy
<br>
Radboud University
<br>
Nijmegen
<br>
<br>
<br>
<br>
_______________________________________________
<br>
Wien mailing list
<br>
<a class="moz-txt-link-abbreviated" 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>
<br>
</blockquote>
<br>
</blockquote>
<br>
</body>
</html>