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<p>See the WIEN2k userguide at pages 177, 178 ... <br>
</p>
<p>One can constrain individual positions incase.inMor define linear
constrains for several po-sitions usingcase.constraint(thanks
to B.Yanchitsky (Kiev, <a class="moz-txt-link-abbreviated" href="mailto:yan@imag.kiev.ua">yan@imag.kiev.ua</a>); for detailssee
comments in the SRCtemplates/template.constraint file). In case
of calculations with linearconstrains one should use NEW1
(incase.inM). When constraining individual positions and us-ing
PORT, one should after modifications incase.inMrerunx pairhess
-copy(which copies.minpairto.minrestartand.minhess).</p>
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<div class="moz-cite-prefix">Le 29/05/2019 à 13:12, Shamim Sk a
écrit :<br>
</div>
<blockquote type="cite"
cite="mid:CAPX9AosOGfFBY7MGLzHWi65juNYsF761E9qqi0fuWr_-0=K0nw@mail.gmail.com">
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<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>
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<div>Thank you,</div>
<div>Shamim Sk</div>
<div>IIT Mandi, HP, India.<br>
</div>
</div>
<br>
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<pre class="moz-signature" cols="72">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a class="moz-txt-link-freetext" href="https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier">https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier</a>
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org : Registration opening soon, see you there! </pre>
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