[Wien] ISOLATED ATOM CALCULATION

[Stefaan Cottenier]

> I have used your link and it is very unclear for me how it is possible do
> not use LSTART but use LAPW to compute energies.

Perhaps you do not understand what this sentence means. It does not  
tell you that you should not use lstart during the initialization of  
the big-and-almost-empty-cell, but that instead of using the free atom  
energies reported by lstart you should do such a supercell calculation.

> Please could you give more detaled explanation of steps for calculation of
> energy state of one isolated atom (as 1, 2, 3...).

Sorry, no time for that right now... :-(

> because I have error in SCF after second
>
> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
>
> QTL-B VALUE .EQ.   19.03375   in Band of energy   -0.34083   ATOM=    1
> L=  1
>    Check for ghostbands or EIGENVALUES BELOW XX messages
>    Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!

The default linearization energies are most likely bad for such an  
artificial big empty cell. Adjust your Carbon p energy in case.in1 to  
the suggested -0.34, and/or use -in1new.

Stefaan



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