[Wien] In1.file

Gavin Abo gsabo at crimson.ua.edu
Sun Dec 27 07:51:14 CET 2015


 From K. Schwarz's presentation titled "From APW to LAPW to (L)APW+lo" [ 
http://www.wien2k.at/events/ws2006/ws06-schwarz.pdf ]:

* use APW+lo for states, which are difficult to converge:
   (f or d-states, atoms with small spheres)
* use LAPW+LO for all other atoms and angular momenta

On 12/26/2015 10:21 AM, Tarek Hammad wrote:
> Dear all
>       For the final column in in case.in1, when should we use a state 
> LAPW (‘0’) and when should we use an APW+lo (‘1’)???.
> Thanks a lot.
> Tarek Hammad.
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