[Wien] ISOLATED ATOM CALCULATION

[Konstantin Nefedev]

Dear Stefaan,

thank you  response.

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.

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

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  !!!

Regards,
Konstantin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070713/da2ed938/attachment.html