[Wien] core electron leaking issue

[pluto at physics.ucdavis.edu]

I am not sure why these things happen, according to the manual R0 should
be properly set by the struct editor if you start from the scratch. But I
tried couple of times and it didn't work for me in the case of Au.
Strange...

You can solve the issue by manually editing the case.struct file. You
should set it to smaller and smaller values and run initialization until
lstart until the warning goes away (look inside the case.outputst). But I
am still not sure which R0 value is actually optimal... maybe experts can
comment.

According to my knowledge if core leaks you should decrease the cutoff.
Default is -6, try -7, -8 etc and inspect the case.outputst file to see
how much core leaks. There are lines like this:

    TOTAL CORE-CHARGE:                   46.000000
    TOTAL CORE-CHARGE INSIDE SPHERE:     46.000000
    TOTAL CORE-CHARGE OUTSIDE SPHERE:     0.000000

in case.outputst file.

You can also look at the core level binding energies to realize why the
problems happens. Maybe if there are core levels at 13.6*6 eV bidning
energy than cutoff of -6 might be insufficient.

For example for Au and Fe some small core leaks for cutoff -6, and nothing
leaks at -8.

Regards,
Lukasz


> Dear All,
>
> I am trying to initialize the calculation with lstart
>
> WARNING: R0 for atom   -4 Z= 83.00 too big
>
> With that I reduced the muffin tin radius for that atom but eventually I
> got the
>
> 0.010  Bi   CORE electrons leak out of MT-sphere !!!!
>
> as well as the following error:
>
> R0 for atom   -4 Z= 83.00 too big
>
> How could I resolve this problem?
>
> Thanks a lot!
>
> Zhiyong
>
>
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