[Wien] [Wien2k] [Wien2k users] f elements
Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in
Tue Dec 8 13:27:54 CET 2009
Dear Wien2k users
Can we rationalize the cut-off energy of actinide elements to be -4.5 Ry in
running lstart and rkmax as 8.0 in the input file
In case, the DOS does not match even when scf converges, what is the first
change we have to make in the input files?
What are the variables to look for
Do we have to
1. Change the rkmax
2. Change the cut-off
3. Change Emax
k-points are always taken as 8000.
Any suggestions
Suddhasattwa Ghosh
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