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<div class="moz-cite-prefix">As described in section "4.5.6 Orbital
potentials" on page 47 in the WIEN2k 14.2 usersguide [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a> ],
non-magnetic LDA+U calculations must be done spin-polarized
(runsp_c_lapw -orb).<br>
<br>
It looks like you ran "x orb" instead of "x orb -up" (or "x orb
-dn") for a spin polarized calculation.<br>
<br>
On 6/1/2015 9:07 AM, Soumen Bag wrote:<br>
</div>
<blockquote
cite="mid:CAGsQJczqbVMFiF4aRs51kgV+WfN246HdwZsmyP+-Smepe2sOBA@mail.gmail.com"
type="cite">
<div dir="ltr">Dear Wien2k experts,<br>
<br>
<div>I want to do LDA-U non magnetic calculation for SrVO3
using <b>LSDA</b> correlation function. I am getting
following error during "<b>ord</b>" execution. <br>
<br>
=====================<br>
<b>end-of-file during read</b>, unit 10, file
~/SRVO/SRVO3.dmat<br>
=====================<br>
<br>
<br>
i used following <b>case.inorb</b> file <br>
=================================<br>
1 1 0 nmod, natorb, ipr<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
2 1 2 iatom nlorb, lorb<br>
0 nsic 0..AFM, 1..SIC, 2..HFM<br>
3.5 0.00 U J (Ry) Note: we recommend to use U_eff
= U-J and J=0<br>
</div>
<div>==================================<br>
</div>
<div>any help will be appreciated. <br>
<br>
</div>
<div>Thanks,<br>
<br clear="all">
</div>
<div>
<div>
<div class="gmail_signature"><b>Soumen Kumar Bag</b>
<div><b>Physical Science Dept.</b></div>
<div><b>IISC</b></div>
</div>
</div>
</div>
</div>
</blockquote>
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