[Wien] Treating core electrons as valence

[Peter Blaha]

It does not work that way and you should (CAN) NOT do that.
(At present you can add only ONE local orbital, so you cannot include 2p and 3p and 4p
simultaneously.)
These states would be so sharp, that you would miss them in a DOS plot anyway.

You can get their energy from the scf file and eventually plot them as delta-function peak in a DOS-plot,
although the E-range is so big, that you do not see any details in the valence region.

The error from lstart is most likely because you have changed the inst file manually (and in a wrong way).


Am 07.12.2011 16:26, schrieb yavar Taghipour Azar:
> Dear Wien2k Users,
>   As I understand, the energy cut-off specified in lstart duringinit_lapw (usually -6.0 Ry) defines the separation into core andvalence states. In my work, by taking a smaller size muffin-tinsphere, I want to move some core electrons to valence region and seetheir contribution in density of states. To be consistent, I have todecrease the default value (-6.0 Ry) to a lower point. But, when I usethe energy cutoff smaller than -10Ry I get the following error messageafter execution of  x_lstart:
> “command  ****/lstart lstart.def   failed”
> also I have changed my case.inst file to include core orbitals andhave used larger energy windows in case.in1_st and case.in2_st, butthe resulting outputs remained unchanged.To be more specific, my case is Ti. The code considers 3s,3p,3d,4s asvalence states and 1s,2s,2p as core states automatically. I would liketo add the 2s and 2p into the default valence states and for thispurpose I wonder if I have to use a cut-off energy as low as -38Ry.Any suggestions to manage the problem is highly appreciated.
> Best regards,Yavar Taghipour,Physics Group, AEOI, Tehran, Iran._______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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