[Wien] Spin-orbital calculation always stop at LAPW2

[Lo_wan_2005XW]

Thanks Hua Wu and Peter Blaha for your good suggestions!

As Peter point out that since the sort of atom change after considering spin-orbital coupling so I need change inst-file, and re-do lstart and dstart. These process solve my problem successfully.


Since spin-orbital interaction always broken the symmetry, we do not
need to do a regular scf-calculation before we do the real spin-orbital
calculation. So I suggest that in the usersguide, please remove the sentence about "first
do a regular scf calculation" in the part about spin-orbital
interaction. It is a little bit misleading.

I still has a question about how to select the LO and their parameters in inso-file.

If in1c-file have LO for p-state,  I don't know if we must put this LO into inso-file. If we need add these LO for p-state into inso-file, can we just use the E-parameters in in1c-file?

Thank you again for your help!

Xiangang


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