Dear Pro. Blaha,<br> Thank you very much for replying me.<br> I have known that the forces and SO cannot use simutaneously, but I still have a question about that if it is OK to add an external magnetic field while executing min_lapw. I mean edit the case.inorb file to add a magnetic field as describing in the UG and using -orb switch.<br>
I have searched the UG and some of the mailing-list, although, there seemed no answers to the question. <br> Looking forward to your reply.<br><br><br>Best regards,<br><br> Bo Wan<br>
Laboratory of Solid State Microstructure, Nanjing University<br>
China<br><br><div class="gmail_quote">2012/11/29 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
No, You cannot use the forces and SO simultaneously.<br>
<br>
What you can do is to switch off SO for the lighter atoms (eg. O) in your structure (case.inso) and optimize only those positions, where<br>
SO is switched off (constraining the "SO-atoms" in case.inM).<div class="im"><br>
<br>
<br>
On 11/29/2012 03:31 AM, arrinas wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear Pro. Blaha and wien users,<br>
Greetings.<br>
During running mini with LSDA+SO on BaIrO3(with WIEN2k_11.1),<br>
I find the total forces are extremely large.It looks like:<br>
==============================<u></u>=======================<br>
grep :FOR004 30*.scf_mini<br>
:FOR004: 4.ATOM 190.026547 58.454500 180.812500 0.000000 total<br>
forces<br>
:FOR004: 4.ATOM 166.605871 34.590500 162.975500 0.000000 total<br>
forces<br>
:FOR004: 4.ATOM 87.067532 17.334500 85.324500 0.000000 total forces<br>
==============================<u></u>=======================<br>
So I'm wondering if wien2k could perform mini with LSDA+SO,<br>
i.e are such calculations reliable?<br>
Best regards.<br></div>
------------------------------<u></u>------------------------------<u></u>------------<div class="im"><br>
Bo Wan<br>
Laboratory of Solid State Microstructure, Nanjing University<br>
China<br>
<br>
<br></div><div class="im">
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<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
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