[Wien] Some confirmation regarding SO calculation

[Peter Blaha]

You cannot expect "unique" answers. All this may depend on the system AND on the properties
you are interesting.

Adding RLO:  There is a good reason why N (NO) is the "default" for initso.
    RLOs are mainly usefull for elements with semicore p-states ( do you have them ??)
         and for TOTAL ENERGIES.

EMAX in case.in1: This is similar as above: For a bandstructure or DOS emax=5 will be
    sufficient in most cases. For E-tot (volume optimization, or comparison of two structures)
    it may not be enough.

Emax in case.inso is only for "printint" (or DOS).

In the end it is always the same:    TEST it yourself for your specific system and propertiy.

Am 29.02.2012 13:23, schrieb Vinayak Mishra:
> Dear WIEN 2K users and Dr Blaha,
>
> I am a regular WIEN2K user. Off late I have started doing spin orbit (SO) calculation of an element. And I want some small confirmation here.
>
>   For this I have done the normal SR calculation. After this, in order to include SO effect I invoke the command initso_lapw and generate the case.inso file by agreeing for
> default settings for ecverything except when it asks to "Add  RLO for NONE, ALL,  CHOOSE elements ? (N/a/c)" and for this I select "a". This is how I created inso file. And at the
> same time I observed that in the case.in1 file emax has changed from default 2.5 to 5. This is the default setting for initso_lapw. Now in order to run SO calculation I invoke the
> command run_lapw -so -ec 0.00001. And this is how I did the calculation at one particular value of emax. Now I am not very clear that if I have to include large spin orbit effect
> (more than 5 Ry, for which maximum recommended value is 10 Ry), should I change the emax in case.in1 file only or in case.inso file also as I guess emax in case.inso file is for
> printing purpose only.If not so then what is its purpose.
>
> I am really sorry for bothering but  I just want to confirm this before going ahead.
>
> Thank you very much in advance for your attention and time.
>
> V. Mishra
>
>
>
>
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-- 

                                       P.Blaha
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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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