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<p>Hello all,</p>
<p>I am a bit confused about the assume_isolated='2D' option. In the
documentation it is mentioned: </p>
<p>" - As for ESM above, only in-plane stresses make sense and one</p>
<pre style="margin-top: 0em; margin-bottom: -1em;"> should use <a
href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#cell_dofree">cell_dofree</a>= '2Dxy' in a <b>vc-relax</b> calculation."
does this apply for calculation = 'relax' ?
I would like to relax a slab in the z direction while keeping x and y positions fixed. Is this something which is allowed by the assume_isolated='2D'? I have tried it and the total energy started to oscillate between two values until the nstep was reached.
Regards,
Lucian
</pre>
<pre class="moz-signature" cols="72">--
Dr. Lucian Dragos Filip
National Institute of Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: <a class="moz-txt-link-abbreviated" href="mailto:lucian.filip@infim.ro">lucian.filip@infim.ro</a>
Website: <a class="moz-txt-link-freetext" href="https://lucianfilip.wordpress.com/">https://lucianfilip.wordpress.com/</a></pre>
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