<div dir="ltr">Hi Oleg,<br><br>I would move an atom at one of your surfaces in direction perpendicular to <br>the surface (I guess you need inversion asymmetry perpendicular<br>to the surface). Generate symmetries and input density (init_lapw) and before <br>
starting the SCF calculations move the corresponding atom back to its original <br>position and regenerate density (x dstart -c).<br><br>Best,<br>Martin<br><br><br><br><div class="gmail_quote">On Fri, Oct 3, 2008 at 12:27 PM, Oleg Artamonov <span dir="ltr"><<a href="mailto:arto@mail.nnz.ru">arto@mail.nnz.ru</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear Wien2k users,<br>
<br>
I am calculating a 7-layer slab of W(110). What is the best way to remove<br>
the inversion symmetry from my structure?<br>
<br>
Thank you,<br>
Oleg Artamonov<br>
<br>
<br>
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