<div dir="ltr"><div><div><div><div>Dear Prof. Blaha,<br><br></div>Thanks for your quick response. The job is running ok now. <br><br></div>I would however like to know the relationship(if any) between removal of RLO and SO calculation. Specifically, has the removal of RLO any effect on SO calculation?<br><br></div>Best regards<br><br></div>Chukwuemeka Okoye<br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div><i>------------------------------<br>Chukwuemeka M I <b>Okoye</b><br></i></div><i>Department of Physics and Astronomy,<br></i></div><i>University of Nigeria, <br></i></div><i>Nsukka, Enugu State,<br></i></div><i>Nigeria</i><br><div>Telephone: +234 7038766990<br></div><div>E-mail: <a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a><br></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Tue, May 2, 2017 at 9:37 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">You have to remove the line:<span class=""><br>
 1   -4.23      .0001      atom number,e-lo,de (case.in1), repeat NX<br>
<br></span><span class="">
On 05/02/2017 10:31 AM, Chukwuemeka Okoye wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Dear Wien Users,<br>
I am running a spin -orbit calculation in which I removed  RLO as shown<br>
in case.inso below:<br>
WFFIL<br>
 4  1  0                      llmax,ipr,kpot<br>
 -12.0000   3.50000           emin,emax (output energy window)<br>
   0.  0.  1.                 direction of magnetization (lattice vectors)<br>
 0                           number of atoms for which RLO is added<br>
 1   -4.23      .0001      atom number,e-lo,de (case.in1), repeat NX times<br>
 2 1 2                        number of atoms for which SO is switch<br>
off; atoms<br>
Then the following:<br>
<br>
LAPW0 END<br>
 LAPW1 END<br>
LAPWSO END<br>
FERMI - Error<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  stop error<br>
</blockquote>
When RLO is added, the job runs without any hitch.<br>
Please, I need your kind assistance to overcome this challenge.<br>
<br>
Chukwuemeka Okoye<br>
<br></span>
/-----------------------------<wbr>-<br>
Chukwuemeka M I *Okoye*<br>
/<br>
/Department of Physics and Astronomy,<br>
/<br>
/University of Nigeria,<br>
/<br>
/Nsukka, Enugu State,<br>
/<br>
/Nigeria/<br>
Telephone: +234 7038766990<br>
E-mail: <a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a> <mailto:<a href="mailto:cmi.okoye@unn.edu.ng" target="_blank">cmi.okoye@unn.edu.ng</a>><br>
<br>
<br>
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</blockquote>
<br>
-- <br>
<br>
                                      P.Blaha<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982<br>
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</blockquote></div><br></div>