Hi all,<div><br></div><div>I am runnning a spin-polarized calculation and I see the following warning appear twice in the case.scf file:</div><div><br></div><div>:WARN : RESULT OF INTEGRATION: 487.99826; SHOULD BE: 488.00000</div>
<div><br></div><div>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?</div>
<div><br></div><div>Best regards,</div><div><br></div><div>Marcos</div>