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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