<div dir="ltr">Hi Sir,<div><br></div><div>I mean if you check the bond distances, output file has smaller distances compared to the input file.</div><div><br></div><div>Thanks,</div><div>Saurav,<br>Ph.D researcher, JNCASR,</div><div>India<br><br><br></div><img width="0" height="0" class="mailtrack-img" src="https://mailtrack.io/trace/mail/89cafb4744c7cb8685e15bfec045f4b869be2b50.png?u=1331124"></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">With Regards,<div><br><div>Saurav Chandra Sarma,</div><div><br></div></div></div></div></div>
<br><div class="gmail_quote">On Thu, Mar 2, 2017 at 1:58 AM, Anand Chandra <span dir="ltr"><<a href="mailto:anandc88@gmail.com" target="_blank">anandc88@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="ltr">Hi Saurav, (please mention affiliation/university etc next time)<div><br></div><div>Your input and output structures look fine and they are identical (as expected) when I open with xcrysden. Maybe I missed your point?<br><div><br></div><div><br></div><div>Regards,</div><div>Anand Chandrasekaran</div><div>Post-doctoral researcher,</div><div>Department of Materials Science & Engineering,</div><div>University of Connecticut, Storrs, Connecticut 06269, United States<br></div><div><br></div><div><br></div><div><br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Wed, Mar 1, 2017 at 2:29 PM, Saurav Sarma <span dir="ltr"><<a href="mailto:sauravsarma.dbi@gmail.com" target="_blank">sauravsarma.dbi@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr">Dear All,<div><br></div><div>I am a new user and finding difficulty in SCF calculation. As soon as I perform SCF calculation in a slab with top vacuum, it gets shrinked in the output file. I am guessing that it might be an error in the "units" but I am unable to figure out. I am attaching the link of input and the ouptut file:</div><div><br></div><div>Input file:</div><div><a href="https://drive.google.com/open?id=0B_v_v5XU6j2ZcGo3bkV3NUZQRzA" target="_blank">https://drive.google.com/open?<wbr>id=0B_v_v5XU6j2ZcGo3bkV3NUZQRz<wbr>A</a><br></div><div><br></div><div>Output file:</div><div><a href="https://drive.google.com/open?id=0B_v_v5XU6j2ZT1dYRkRnc2s4M1E" target="_blank">https://drive.google.com/open?<wbr>id=0B_v_v5XU6j2ZT1dYRkRnc2s4M1<wbr>E</a><br></div><div><br clear="all"><div><div class="m_1496541331648659007m_-594241689419516975gmail_signature"><div dir="ltr">Thanks and Regards,<div><div>Saurav</div><div><br></div></div></div></div></div>
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