Adding polarization to certain elements

[sh-pan]

Hi pekkosk
I have been trying to add extra valence shell for say Silicon in the data.py file and then calculate the on-site energies. So I included 3s, 3p, 3d as valence shell for Si.

However, I get this error:
Epsilon history for 3d
nl=3d, eps=0.000180
Max epsilon 0.00018036
And atom not stable?

I tried changing the percentage of electron removed or added. But didn't help.

Do u have any suggestions on this?

Thanks

[pekkosk]

Hi,

Do you mean calculation with KSAllElectron? My first guess is that it is simply due to the notorious convergence issues of an isolated Si atom. I recommend using very conservative density mixing and thereby attempt to approach convergence slowly.