[Wien] APW+lo orbitals

[Peter Blaha]

Just some background:

The radial wavefunctions depend on energy, and this dependency becomes 
larger further away from the nucleus.

We "linearise" this energy dependency (Taylor-series truncated after the 
first term), which is fine for small spheres (and s,p electrons). For 
large spheres and in particular for d and f states, the linearization is 
not completely accurate and we can add a  "HDLO" (higher derivative LO, 
actually it is a second derivative).


In WIEN2k_23 we improved the init script and added a "precision" level,  
-prec 0-3. For -prec 2 and 3 HDLOs will be automatically added.


For earlier versions, please read the UG (lapw1) how this can be done 
manually.


Am 17.05.2023 um 07:21 schrieb delamora:
> Dear Community,
> When I have large R^mt >2.3 I get a message that I need to add lo 
> (local orbitals), what I did was to reduce R^mt = 2.3, and the message 
> disapeared.
> I did this in order to avoid the addition of these orbitals, since I 
> did not know how to include them.
> Now I see that "lo" are important. What I do not see in the Usersguide 
> 16.1 is how to add them.
> What I noticed is that in the new WIEN2k 23.1 this is added with the 
> "init".
> Where I can find these details;
> Are the "lo" included automatically in the new WIEN2k versión?
> How can these "lo" be added?
>
> Saludos
>
> Pablo
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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