[Wien] WARNING in case.scf
Marcos Veríssimo Alves
marcos.verissimo.alves at gmail.com
Wed Jul 21 18:19:59 CEST 2010
Hi all,
I am runnning a spin-polarized calculation and I see the following warning
appear twice in the case.scf file:
:WARN : RESULT OF INTEGRATION: 487.99826; SHOULD BE: 488.00000
Seems like it's a very small difference, and it appears only in two of 27
scf cycles. From the net spin moment, I'd say the calculation is "going to
the correct place", because it is approaching the result of a
pseudopotential calculation on the same system, but I'd like to make sure
that the parameters of my calculation are minimally adequate; any
suggestions of parameters that would be more likely to cause this warning?
Best regards,
Marcos
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100721/ed452468/attachment.htm>
More information about the Wien
mailing list