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<p><font face="Times New Roman"><a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html</a></font><br>
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<div class="moz-cite-prefix">On 8/15/2017 8:06 AM, prasad jayasena
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:560074127.2009210.1502805980358@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:標楷體,
dfkai-sb;font-size:16px">
<div id="yui_3_16_0_ym19_1_1502748198956_3036">Dear wien2k
experts</div>
<div id="yui_3_16_0_ym19_1_1502748198956_3249"><br>
</div>
<div id="yui_3_16_0_ym19_1_1502748198956_3250" dir="ltr">I am
trying to calculate the optical absorption spectrum of my
sample. I completed the SCF run with hubbard-U and spin
orbital coupling in a parallel calculation. Then I performed
the below through terminal<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3331">x lapw1
-p -up -orb<br id="yui_3_16_0_ym19_1_1502748198956_3395">
x lapw1 -p -dn -orb<br
id="yui_3_16_0_ym19_1_1502748198956_3396">
x lapwso -p -up -orb<br
id="yui_3_16_0_ym19_1_1502748198956_3397">
x lapw2 -p -so -fermi -up<br
id="yui_3_16_0_ym19_1_1502748198956_3398">
x lapw2 -p -so -fermi -dn<br
id="yui_3_16_0_ym19_1_1502748198956_3399">
x lcore -up<br id="yui_3_16_0_ym19_1_1502748198956_3400">
x lcore -dn<br id="yui_3_16_0_ym19_1_1502748198956_3401">
x opticc -p -so -up</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3445">x joint
-up <br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3450"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3458">But
then when I run "addjoint-updn_lapw" it is giving me "The
required files case.jointup/dn are not present (or empty).
Exit"</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3485"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3516">However
I am not sure whether I need to do that step. because in the
userguide it is not there and the comment for optic/joint/
kram is " Note: In spin-polarized cases with spin-orbit only
one call to optic, joint and/or kram (either up or down) is
necessary, since the spins are not independent any more and
both vector-files are used at the same time."</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3591"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3613">But I
thought to run addjoint-updn_lapw because it is in the w2web
calculation. However if i run x kram -up after x joint -up
(skipping adjoint-updn_lapw) it creates case.absorbup epsilup
reflectivityup ant etc. <br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3693"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3748"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3723">Can
someone please answer me whether the adjoint-updn_lapw is not
required in the SO calculation.? Thank you in advance.</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3722"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3732">Prasad
J</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3731">PhD
Candidate</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1502748198956_3740">University
of Regina<br>
</div>
</div>
</blockquote>
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