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<div class="moz-cite-prefix">I suggest you upgrade to Wien2k 12.1,
unless you want to spend a lot of time making the fixes to the
11.1 source code that have already been corrected in 12.1.<br>
<br>
I see the following possible problems that can be avoided by using
12.1 instead 11.1.<br>
<br>
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.<br>
<br>
I see that you are also using x opticc -so -up. See what is says
for SRC_optic of version 12.1 on the updates page:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a><br>
<br>
On 2/11/2013 8:45 AM, prasenjit roy wrote:<br>
</div>
<blockquote
cite="mid:CAFoF3YKcEWC06g45c1aRcWW3bq+0T2bRLb3oZw8SciqtoKW1dw@mail.gmail.com"
type="cite">Dear WIEN2k users and Prof. Blaha,
<div><br>
</div>
<div><br>
</div>
<div> I am using WIEN11.1 version. While doing the
XANES and XMCD calculations I faced few problems, which I have
arranged below. I searched the mailing list, and also the <a
moz-do-not-send="true"
href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Exercises_11.pdf">Exercise11.pdf</a>
but did not find the appropriate solution. My System is Fe2P,
S.grp - 189. Metallic. Unitcell contains 6 Fe (Fe1: 3g, Fe2: 3f
site) and 3 P(P1: 2c, P2:1b).</div>
<div><br>
</div>
<div> 1. For XANES: If my structure file contains
atoms with multicplicity > 1 (in my case, 3), then after
making the supercell (1x1x2), if I remove one 1s electron from
Fe1, it actually creating 3 core-holes instead of 1 (inside the
supercell). So How should I create the case.struct file at the
first place?</div>
<div><br>
</div>
<div> 2. For obtaining XANES without core-hole, { and
also with core-hole } do I need to create k-points over the
whole BZ ( in chapter 8.16 of UG (pp 156), it is written that
for X-ray ABS spectra, eigenvalue must be calculated over whole
BZ )? </div>
<div><br>
</div>
<div> 3. Is the Energy window in case.inxs depends on
EMAX, NBANDS in case.in1c?</div>
<div><br>
</div>
<div> 4. For XMCD, I need only K-edge . Even for that
should I do SO calculation? If yes, as far as I understood, the
lineup of steps will look like this after creating the
unit-cell,:: a) Init_lapw ; b) Initso_lapw (or, symmetso -c ?);
c) runsp_lapw -so ; d) x kgen -so ; e) put FERMI in case.in2c ;
f) runsp_lapw -so -c -s lapw1 -e lcore ; g) x opticc -so -up ;
h) x joint -up ; i) x kram -up .</div>
<div> For more accurate calculation, should I use
core-hole approach for XMCD, as suggested <a
moz-do-not-send="true"
href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Ambrosch-Draxl_optics_bse.pdf">here</a>?</div>
<div><br>
</div>
<div> Thank you very much In Advance.</div>
<div><br>
</div>
<div><br>
</div>
<div>With Regards,<br clear="all">
<div>Prasenjit Roy</div>
<div>Radboud University</div>
<div>Nijmegen</div>
</div>
<br>
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</pre>
</blockquote>
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