[Wien] ISOLATED ATOM CALCULATION

[Stefaan Cottenier]

> I see, that the task with one atom is much more complicated and knotty
> problem than with two (TiC for example)! How is it possible?

The enormous amount of vacuum in the cell. There is almost nothing  
there, but still it needs to be described by LAPW's...

> 1) Wherefrom have you recieved -0.34? If I wish calculated other  single
> atom, where can I take this puzel number?

It was in the error message you reported.

> 2) I have for Carbon 1s2s2p.
>
> for 2s  I have 0.3
> for 2p  I have 0.3 Ry
>
> need I change energy of 2s on -0.34 in *.in1?

Only for 2p, your error message mentioned it was for L=1.

> I have at SCF cycle WARNING: EF not accurate, new emin,emax,NE-min,NE-max -
> 0.353970411879177
>
> and large oscilation in ene and charge...

See the FAQ: small mixing factor in case.inm and sometimes GAUSS (for  
a while) are needed in case.in2.

Stefaan



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