[CP2K-user] [CP2K:20877] Enforcing an specific occupation of d orbitals

[oandr...@gmail.com]

Dear Forum, 

I am currently , trying to provide an starting electronic configuration to 
enforce the initial occupation of electrons in Fe. 

I came accross with the option 
ENFORCE_OCCUPATION for DFT+U 

I was wondering if is possible to provide an initial occupation for the d 
orbitals in Fe 
using the option 


ORBITALS*: integer**= 0* 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/DFT_PLUS_U/ENFORCE_OCCUPATION.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION.ORBITALS>

Aliases: M

Usage: *ORBITALS 0 +1 -1*



For example if i would like a particular occupation like:

spin up      dz2=  1 dxz=  1, dyz=  1, dx2-y2=  1 dxy=  0, 

spin down  dz2= 0 dxz=  0, dyz=  1, dx2-y2=  1 dxy=  0,


Like the control there is quantum espresso, starting_ns_eigenvalue  


Is there any way to impose such starting occupation?


Best


Andres Ortega-Guerrero

nanotech at surfaces 

EMPA



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