[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
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