[Pw_forum] occupations from input

[sreekar guddeti]

>>  is it necessary to generate a new Al+ pseudopotential with occupations
>>  card reading as
>>  nl  l   occ
>>  3S  0  2.00
>>  3P  1  0.00
>>  3D  2  0.00

>Not at all
>But keep in mind that a calculation for a charged system is a bit
>difficult to converge, especially with respect to the cell size.

Sir Paulatto,
Thank you very much for your invaluable help. I got to understand that it is
to do with transferability of pseudopotentials, but sir i would like to ask
one last question regarding this occupations issue.
Suppose i have a single Mn atom in a GaAs supercell. The hole(spin dw)
associated with  Mn sits in one of the Mn d states (as i inferred from spin
resolved local moments on Mn atom (~5up + ~1dw )). I want to delocalize the
hole by setting the d spindown occupations to ~zero.
is there a way to specify this as i dont know the band number of hole
apriorily

sincerely
-- 
Sreekar Guddeti
BTech + MTech
IIT Bombay
India
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