[Wien] Total DOS are not equal to sum of individial Total DOS of atom in LuN

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Sat Sep 22 20:40:49 CEST 2012

> When I calculated ( by EV-GGA) Total DOS of  LuN, Lu and N, then the
> sum of Total DOS of individual atoms are not found equal to the total
> DOS of LuN. I think it should be equal. I am also not getting f-band
> in DOS of Lu but in band structure I found flat band ( which may be
> f-band) hybridization  with p bands just bellow the Fermi level. I
> have successfully calculated for other material in this series. May I
> request you all to kindly give me any suggestion on  this issue. Why I
> am not getting  f-band in Lu partial DOS and sum of densities are not
> equal. I am waiting for your kind response. I will be very grateful to
> you.

You might google the mailing list archive at 
http://www.wien2k.at/reg_user/index.html for a string as "total dos not 
equal partial dos". And indeed, one of the first hits is the answer to 
your question:



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