Dear Sanjay Kumar Singh,<div><br></div><div> In PDOS, DOS is plotted for single atom...thats why the relative intensity is large (if you plot partial DOS only)...but the total DOS is calculated per unit cell...that is some over all the total DOS of all the atoms...hence when you compare PDOS (f state) while keeping total DOS at background the relative intensity will seem to be low....now if you add all the PDOS (f orbital) of all the corresponding atom per unit cell by summing them together (say in a program ORIGIN) then it will show large peak even in total DOS...</div>
<div><br></div><div>with regards, <br><br><div class="gmail_quote">2011/8/10 SANJAY KUMAR SINGH <span dir="ltr"><<a href="mailto:sanjayfizix@gmail.com">sanjayfizix@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Respected Prof. P. Blaha Sir & All WIEN2k Users,<br><br>Sir, I am facing a problem from last two days and I am unable to resolve this problem.<br>When I calculating Total DOS of a f-band material by LSDA+U method then contribution from f-state is minor but in PDOS it seems large peaks(it should be in total DOS).<br>
Earlier, there is no problem like this. Can any one guide me. I will be very grateful to you.<br><br><br>With Kind Regards and Thanks,<br><font color="#888888"><br><span style="color:rgb(204, 0, 0)"><i><font face="arial black,sans-serif">SANJAY KUMAR SINGH</font></i></span>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
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