You just excluding the interstitial DOS by adding individual atoms and hence not matching exactly.<br><br><div class="gmail_quote">On Fri, Feb 1, 2013 at 6:38 PM, SANJAY KUMAR SINGH <span dir="ltr"><<a href="mailto:sanjayfizix@gmail.com" target="_blank">sanjayfizix@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Respected Prof. Peter Blaha Sir and All wien2k Users, Greetings!<br> <br>As you all know that, only one band structure obtained with SOC+LSDA+U calculation.<br>
But what about density of states. Is DOS comes in combined (up+dn) form or separately.<br>
Actually, I am facing a problem that, when i am calculating and comparing total dos of compound with total dos of individual atoms then there is difference in total dos i.e it shows higher peak (Total DOS of compound) then the sum of individual total dos of atom. I thing it should be equal. I am Calculating band structure and total DOS with LSDA+U+SOC in NaCl phase of binary compound.Please comment on my issue.<br>
<br><br>Thanks and regards,<br><br>Sanjay<br><br><br> <br><blockquote style="margin:0 0 0 40px;border:none;padding:0px"><blockquote style="margin:0 0 0 40px;border:none;padding:0px"><div style="text-align:center"><i><font color="#660000"><b>"DO HELP WHO NEED HELP"</b></font></i></div>
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