<html><head></head><body><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_1502867686790_2859"><span id="yui_3_16_0_ym19_1_1502867686790_2956">Dear Prof. Abo</span></div><div id="yui_3_16_0_ym19_1_1502867686790_2957"><span id="yui_3_16_0_ym19_1_1502867686790_2956"><br></span></div><div><span id="yui_3_16_0_ym19_1_1502867686790_2956">Thank you very much</span></div><div><span id="yui_3_16_0_ym19_1_1502867686790_2956"><br></span></div><div><span id="yui_3_16_0_ym19_1_1502867686790_2956">Prasad J..</span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: 標楷體, dfkai-sb; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Tuesday, August 15, 2017 8:39 PM, Gavin Abo <gsabo@crimson.ua.edu> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv5127878708"><div>
<div><font face="Times New Roman"><a rel="nofollow" shape="rect" class="yiv5127878708moz-txt-link-freetext" target="_blank" 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 clear="none">
</div>
<div class="yiv5127878708yqt4071806587" id="yiv5127878708yqt39427"><div class="yiv5127878708moz-cite-prefix">On 8/15/2017 8:06 AM, prasad jayasena
wrote:<br clear="none">
</div>
<blockquote type="cite">
<div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;">
<div id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3036">Dear wien2k
experts</div>
<div id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3249"><br clear="none">
</div>
<div dir="ltr" id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3250">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 clear="none">
</div>
<div dir="ltr" id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3331">x lapw1
-p -up -orb<br id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3395" clear="none">
x lapw1 -p -dn -orb<br id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3396" clear="none">
x lapwso -p -up -orb<br id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3397" clear="none">
x lapw2 -p -so -fermi -up<br id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3398" clear="none">
x lapw2 -p -so -fermi -dn<br id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3399" clear="none">
x lcore -up<br id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3400" clear="none">
x lcore -dn<br id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3401" clear="none">
x opticc -p -so -up</div>
<div dir="ltr" id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3445">x joint
-up <br clear="none">
</div>
<div dir="ltr" id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3450"><br clear="none">
</div>
<div dir="ltr" id="yiv5127878708yui_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="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3485"><br clear="none">
</div>
<div dir="ltr" id="yiv5127878708yui_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="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3591"><br clear="none">
</div>
<div dir="ltr" id="yiv5127878708yui_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 clear="none">
</div>
<div dir="ltr" id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3693"><br clear="none">
</div>
<div dir="ltr" id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3748"><br clear="none">
</div>
<div dir="ltr" id="yiv5127878708yui_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="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3722"><br clear="none">
</div>
<div dir="ltr" id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3732">Prasad
J</div>
<div dir="ltr" id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3731">PhD
Candidate</div>
<div dir="ltr" id="yiv5127878708yui_3_16_0_ym19_1_1502748198956_3740">University
of Regina<br clear="none">
</div>
</div>
</blockquote></div>
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