<div dir="ltr">Dear Stefano<div><br></div><div>Thank you for your advice.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Jul 22, 2017 at 2:41 PM, Ubaid Mohd <span dir="ltr"><<a href="mailto:onlymubaid@gmail.com" target="_blank">onlymubaid@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">I was also looking for the same question.<div dir="auto">Thanks</div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On 22-Jul-2017 2:33 PM, "stefano de gironcoli" <<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div class="m_-1018515165315469612m_443779249407742392moz-cite-prefix">from the input description that you can
find at<br>
<a class="m_-1018515165315469612m_443779249407742392moz-txt-link-freetext" href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html" target="_blank">http://www.quantum-espresso.or<wbr>g/wp-content/uploads/Doc/INPUT<wbr>_PW.html</a><br>
i would say bc1 is probably what you want.<br>
stefano<br>
<br>
esm_bc CHARACTER<br>
Default: 'pbc'<br>
See: assume_isolated<br>
If assume_isolated = 'esm', determines the boundary<br>
conditions used for either side of the slab.<br>
<br>
Currently available choices:<br>
'pbc' :<br>
(default): regular periodic calculation (no ESM).<br>
'bc1' :<br>
Vacuum-slab-vacuum (open boundary
conditions). <wbr> <br>
'bc2' :<br>
Metal-slab-metal (dual electrode configuration).<br>
See also esm_efield.<br>
'bc3' :<br>
Vacuum-slab-metal<br>
<br>
<br>
On 22/07/2017 10:51, Rajesh wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Stefano,
<div><br>
</div>
<div>Thank you for clarification. What boundary conditions are
good for 2D materials? pbd or bc1?</div>
<div><br>
</div>
<div>Thank you.</div>
<div><br>
</div>
<div>Rajesh</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sat, Jul 22, 2017 at 2:16 PM,
stefano de gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div class="m_-1018515165315469612m_443779249407742392m_-3131707608155784946moz-cite-prefix">Dear
Rajesh,<br>
<br>
quantum espresso is a periodic code. PBC are the
default.<br>
you'll find options to remove (or account for)
interaction with periodic replicas.<br>
<br>
stefano
<div>
<div class="m_-1018515165315469612m_443779249407742392h5"><br>
<br>
<br>
On 22/07/2017 10:34, Rajesh wrote:<br>
</div>
</div>
</div>
<blockquote type="cite">
<div>
<div class="m_-1018515165315469612m_443779249407742392h5">
<div dir="ltr">Dear users
<div><br>
</div>
<div>How can I employ periodic boundary conditions
in quamtum espresso?</div>
<div>I dont find any option in pwgui for pbc.</div>
<div><br>
</div>
<div>Thank you.</div>
<div><br>
</div>
<div>Rajesh</div>
</div>
<br>
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