[Wien] Treating core electrons as valence

[Yavar Taghipour Azar]

Dear Professor Blaha,

Thank you very much for your comments.

Best regards, Y. Taghipour
PhD student, Physics Group, AEOI, Tehran, Iran


> 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
>
> -- 
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WWW: 
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>
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