[Wien] isolated atom of C

Konstantin Nefedev nefedev at gate.sinica.edu.tw
Thu Jul 12 15:28:29 CEST 2007


Dear all,

I wish calculate isolated atom of C.

I use large F cell with a=b=c=20 Angstrom. I use 1 k-point

First I have use automaticaly defined RMT=2.5, and have stop error
in 4th cycle, I have worning that EF not accurate, new
emin,emax,NE-min,NE-max -0.215144839474480     h

When I used RMT=0.5, I can not recieve a convergency...

Please advise, how it is possible rightly calculate electronic states of
isolate atom.

Regards,
Konstantin
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