[Wien] Total DOS Problem

[shamik chakrabarti]

Dear Sanjay Kumar Singh,

 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...

with regards,

2011/8/10 SANJAY KUMAR SINGH <sanjayfizix at gmail.com>

> Respected Prof. P. Blaha Sir & All WIEN2k Users,
>
> Sir, I am facing a problem from last two days and I am unable to resolve
> this problem.
> 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).
> Earlier, there is no problem like this. Can any one guide me. I will be
> very grateful to you.
>
>
> With Kind Regards and Thanks,
>
> *SANJAY KUMAR SINGH*
> CONDENSED MATTER THEORY GROUP
> SCHOOL OF STUDIES IN PHYSICS
> JIWAJI UNIVERSITY
> GWALIOR - 474 011 (M.P.), INDIA
> Mobile : +91-9200679799
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>
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>


-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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