[Wien] about a warning at case.SCF

george bush originw2000 at yahoo.com
Fri Nov 21 01:10:59 CET 2003


hi, users,

while I was calculating the total energy of single
nitrogen atom, what I did completely was based on the
instruction of Pro.Blaha: FCC, a=b=c=20bohr, and 1k
point. I used the RK = 8; lmax = 12. but it is still
not easy to converge. and I found a warning at the
case.scf which red as: 
:WARN : RESULT OF INTEGRATION:    1.00000; SHOULD BE: 
  2.50000.
who can tell me what does it mean? and how to improve.

Rubbi.

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