<div dir="auto">I was also looking for the same question.<div dir="auto">Thanks</div></div><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">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_443779249407742392moz-cite-prefix">from the input description that you can
      find at<br>
<a class="m_443779249407742392moz-txt-link-freetext" href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html" target="_blank">http://www.quantum-espresso.<wbr>org/wp-content/uploads/Doc/<wbr>INPUT_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_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_443779249407742392h5"><br>
                    <br>
                    <br>
                    On 22/07/2017 10:34, Rajesh wrote:<br>
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              <blockquote type="cite">
                <div>
                  <div class="m_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>
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