[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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