EuO and 5s 5p Hybridization

[Robert D. Nielsen]

Hello,

I am working on a calculation with Eu and am running into troubles with the inclusion of local orbitals.

Specifically, I cannot seem to find anywhere which allows me to specify the inclusion of the 5s and 5p local orbitals. I have checked the Elk Code Manual and found the lorbcnd tag and set it to true, but I cannot find anything that suggests that additional local obitals have been included.

Where can I find the output responsible for listing which orbitals were set to local and how would I go about specifically setting this attributes up?

Thank you,

Robert D. Nieslen

[Markus]

Dear Robert,

you have to modify the species files in your path-to-elk/species folder. Check, e.g., the Fe-XMCD example to see how to include low-lying core orbitals as valence local orbitals. You have to remove them from the core solver and include the LOs as needed with a reasonable guess for the linearization energy (you can get this from EVALCORE.OUT after a calculation with the standard species file). You can just copy the species files you need into your working directory and modify them right there, so you don't have to specify sppath.

Best regards,
Markus

[Robert D. Nielsen]

Markus,

Thanks for the quick response, its very much appreciated. I have looked into the species file and am still confused. I see at the bottom where the local orbitals are listed:

7 : nlorb
0 2 : lorbl, lorbord
0.1500 0 F : lorbe0, lorbdm, lorbve
0.1500 1 F
1 2 : lorbl, lorbord
0.1500 0 F : lorbe0, lorbdm, lorbve
0.1500 1 F
2 2 : lorbl, lorbord
0.1500 0 F : lorbe0, lorbdm, lorbve
0.1500 1 F
1 3 : lorbl, lorbord
0.1500 0 F : lorbe0, lorbdm, lorbve
0.1500 1 F
-26.0000 0 T
0 3 : lorbl, lorbord
0.1500 0 F : lorbe0, lorbdm, lorbve
0.1500 1 F
-3.6844 0 T
1 3 : lorbl, lorbord
0.1500 0 F : lorbe0, lorbdm, lorbve
0.1500 1 F
-2.4317 0 T
2 3 : lorbl, lorbord
0.1500 0 F : lorbe0, lorbdm, lorbve
0.1500 1 F
-0.5316 0 T

But I don not understand this. From looking in the code manual, it is clear that each of the lines modify a paticular l value and list it's subsequent linearization energies per order listed, but I am confused as to which descriptions attributes to which energy level. How do I specifiy that it is the 5th level s and p orbitals in paticular that i am including. I have looked around online and not been able to find any proper discriptions of this.

Thank you,

Robert D. Nielsen