[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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