[Wien] ISOLATED ATOM CALCULATION

[Konstantin Nefedev]

Dear Stefaan and dear all

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?

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

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?

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...


3) Is there somewhere the understandable scheme of calculaction of electron
energy states in single atom?

4) Have anybody  compared the experimental spectrum of single atom with
results of calculations in WIEN2k? If yes, which scheme of calculations you
have used?



Regards,
Konstantin
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