[Wien] about lapw5

Oleg Artamonov arto at mail.nnz.ru
Thu Jun 3 08:08:39 CEST 2010


Dear Wien2k users and developers,

The lapw5 estimates the electron density (potential) at arbitrary chosen
point in the unit cell. The subroutine main1.f defines in which atom spheres
the chosen point falls doing loops over cell origins and over different 
atoms
and then the electron density (potential) in the point is calculated by the
subroutine charge.f.
If the point falls out of any atom spheres,  the electron density (CHG) is
calculated by the subroutine RHOOUT(VT,CHG). Vector VT defines
a position of the point and this point falls out of the last atom sphere in
the loops over cell origins and over different atoms.

Thus, the electron density (potential) is calculated inside any atom spheres
and outside the last atom sphere in loops. My question concerns a cell
containing  two types of atom with different RMT (RMTmin and RMT max
accordingly). Let's suppose that a atom with RMTmax is the last one in
the loop over different atoms. How does one calculate the electron
density (potential) at the point that falls in the region between RMTmin
and RMTmax?

Thanks in advance,
                                   Oleg Artamonov.




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