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<DIV>Dear Pro. Blaha and wien users,</DIV>
<DIV> Greetings.</DIV>
<DIV> During running mini with
LSDA+SO on BaIrO3(with WIEN2k_11.1), I find the total forces are extremely
large.It looks like:</DIV>
<DIV> ===================================================== </DIV>
<DIV> grep :FOR004
30*.scf_mini<BR> :FOR004: 4.ATOM
190.026547 58.454500 180.812500 0.000000 total
forces<BR> :FOR004: 4.ATOM 166.605871
34.590500 162.975500 0.000000 total
forces<BR> :FOR004: 4.ATOM 87.067532
17.334500 85.324500 0.000000 total forces</DIV>
<DIV>
=====================================================</DIV>
<DIV> So I'm wondering if wien2k
could perform mini with LSDA+SO, i.e are such calculations reliable?</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> Best regards.</DIV>
<HR style="WIDTH: 210px; HEIGHT: 1px" align=left color=#b5c4df SIZE=1>
<DIV><SPAN>Bo Wan</SPAN></DIV>
<DIV><SPAN><SPAN class=st>Laboratory of Solid State Microstructure, Nanjing
University</SPAN></SPAN></DIV>
<DIV><SPAN><SPAN class=st>China</SPAN></SPAN></DIV></BODY></HTML>