<div dir="auto">You can edit by hand case.inM, setting values to zero.<div dir="auto"><br></div><div dir="auto">However, this is often bad science. People think that, for instance for a surface, fixing some atoms is a better model and faster. Neither is true.</div><div dir="auto"><br></div><div dir="auto">You should have a very, very good reason to fix an atomic position.<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 29, 2019, 06:44 Shamim Sk <<a href="mailto:shamimsk20@gmail.com">shamimsk20@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Prof. P. Blaha & WIEN2k Community, <br></div><div><br></div><div>  In relaxation calculation using "run_lapw -min -fc 0.5 -ec 0.0001 -cc 0.001" , is it possible to keep the positions of some of the atoms in the supercell fixed  ?</div><div><br></div><div><br></div><div><br></div><div>Thank you,</div><div>Shamim Sk</div><div>IIT Mandi, HP, India.<br></div></div>
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