[Pw_forum] Wrong Mn Pdos Orbital

[Bipul Rakshit]

the 5d here doesnt mean the principle quantum no.=5



On Tue, Jun 15, 2010 at 11:20 AM, nand <rana_nand at yahoo.com> wrote:

> Hi All,
> When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with  4 As atoms
> in GaAs structure it generates a file named prefix.pdos_#1(Mn)_wfc#5d
> when i am expecting wfc to be 3d. How ever it gets corrected automatically
> for a supercell of 17 atoms( Mn1As4Ga12). Plz tell if its a serious bug or i
> can assume it to be 3d and why we get this error.
>
> Thanking in advance
>
> Nand Kr Rana
> Ranchi Univeristy
> Inadia
>
>
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>


-- 
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
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