<div dir="ltr"><div>Your cell and atom coordinates do not match. Make sure to appropriately enlarge the cell when adding more atoms. I think you are putting the atoms of two unit cells into one. Therefore, the geometry is very unphysical and you get a positive energy.</div><div><br></div><div>If you have to turn CONNECTIVITY OFF that means that there is probably an error in your geometry.</div><div><br></div><div>Fabian<br></div><br>On Friday, 29 May 2020 15:40:49 UTC+2, Hepsibahpriyadarshini C  wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi,<div>I have attached my input and output files for your reference. Can you kindly let me know..</div><div>The total energy is too high!!</div></div><br><div class="gmail_quote"><div dir="ltr">On Fri, May 29, 2020 at 6:57 PM Fabian Ducry <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="R1sktqTHAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">fa...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi,</div><div><br></div><div>Yes, it is certainly possible to calculate the PDOS for any number of atoms. I guess that you have a mistake in your input geometry and/or the SCF did not converge. But without your input files that's impossible to tell.</div><div><br></div><div>Fabian<br></div></div>

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