[Wien] ReSi2 - semi-core states are missing from DOS

[Yevgen Melikhov]

Dear WIEN2k users, I recently started studying ReSi2 and was immediatelypuzzled while doing basic SCF and DOS calculations. The structure file is attached, RMT of Re is 2.2, RMT of Siis 2.03. Initialization was done with the following parameters:init_lapw -b -vxc 5 -ecut -8 -rkmax 8 -numk 1000 -sp Checking the output (also attached) I can see that:For ReStates 1s, 2s, 2p, 3s, 3p, 3d, 4s, 4p, 4d are treated ascore states States 5s, 5p, 4f may be considered as semi-core states (energyrange: -6.29…-3 Ry)States 5d, 6s are considered as valence states For Si:States 1s, 2s are treated as core states States 2p may be considered as semi-core states (energy around:-7 Ry)States 3s, 3p are considered as valence states After Running SCF calculations with:runsp_lapw -p -ec 0.00001 -cc 0.0001 -NIand calculating DOS, I found out that I do not see 4f of Re (whichI expect to be at -40 eV as a huge peak), 5s of Re (-80 eV), or 2p of Si (-90eV) at all (!!!) Please see attached the figures of DOS. (I also attach int-fileto make sure that I did want DOS starting from -10.5 Ry)  I am really puzzled with this and will be grateful for anycomments/suggestions. P.S. My ultimate goal is to calculate XPS spectra to be ableto see 4f7/2 and 4f5/2 splitting. I guess for this I will have to introduce ahole (?) in a semi-core state. I know how to do that in a core-state but I amnot sure how to do that for a semi-core. Any comments/suggestions on thismatter will be received with much appreciation as well. Thank you in advance for your help,Yevgen Melikhov.(Institute of Physics PAS, Warsaw) 

   
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